lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](C(=O)O)[C@H]1C[C@H]1S(=O)(=O)O
InChIKey: XFYDZMMMXYAZLT-PZGQECOJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5 receptor expressed in BHK cells
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
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 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Active
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 183.19, ALogP -1.32, HBA 4, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CCN5CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@H]53)N4c1ccccc1.[Br-]
InChIKey: FPNPHDMTUDVXEY-ITAXXUCMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 627.85, ALogP 5.33, HBA 5, HBD 0, PSA 28.18, QED 0.34
Compound (SMILES): C=CC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CC=C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: FUSIITLPTACWMA-XYRKINJJSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 668.93, ALogP 6.03, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): C/C=C/C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C/C=C/C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: RATRRVRGHOXNQU-USTOHRNASA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 696.98, ALogP 6.81, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CC(=O)OCC[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(CCOC(C)=O)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[Br-].[Br-]
InChIKey: UKZPDTRKIBHQLP-JKBBQUHLSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 760.98, ALogP 4.79, HBA 8, HBD 0, PSA 77.54, QED 0.23
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): C1=C2C[N+]3(Cc4ccccc4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccccc9)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: RYIMMAUZEHWVRP-JJDXUFKPSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 769.05, ALogP 8.06, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
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): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(OC)c(OC)c7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1OC.[Cl-].[Cl-]
InChIKey: MMIPHEFKLSFNNB-MWGLOKQDSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8.1, HBA 8, HBD 0, PSA 61.86, QED 0.12
Compound (SMILES): Brc1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc(Br)cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: PYVYQZKNFYHFNG-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 926.84, ALogP 9.59, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(Cc7ccc([N+](=O)[O-])cc7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)cc1.[Br-].[Br-]
InChIKey: HCPLJHRNFWGIEM-XSHQRCBMSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.88, HBA 8, HBD 0, PSA 111.22, QED 0.08
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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 869.17, ALogP 10.37, HBA 4, HBD 0, PSA 24.94, QED 0.13
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): OC/C=C1/C[N+]2(C3C=CCCC3)CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C9C=CCCC9)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@H]1C[C@@H]32.[Br-].[Br-]
InChIKey: HIKALAMHAXPLDW-RCCNGQCQSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 749.06, ALogP 7.78, HBA 4, HBD 1, PSA 35.94, QED 0.26
Compound (SMILES): COc1ccc(C[N+]23CC[C@@H]4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc(OC)c(OC)c%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1OC.[Cl-].[Cl-]
InChIKey: SSDBSZARTBSRRD-KTQKYGKGSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 889.15, ALogP 8, HBA 8, HBD 1, PSA 72.86, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(C[N+]23CCC4[C@@H]5/C(=C\N6c7ccccc7[C@@]78CC[N+]9(Cc%10ccc([N+](=O)[O-])cc%10)CC%10=CCO[C@H]([C@@H]([C@H]67)[C@H]%10C[C@@H]89)N5c5ccccc5)[C@@H](C[C@@H]42)/C(=C\CO)C3)cc1.[Br-].[Br-]
InChIKey: JKQCYYLFNPUCJQ-WZHDNETFSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 859.04, ALogP 7.78, HBA 8, HBD 1, PSA 122.22, QED 0.08
Compound (SMILES): C[N+](C)(Cc1ccc([N+](=O)[O-])cc1)Cc1c2n(c3ccccc13)Cc1c(C[N+](C)(C)Cc3ccc([N+](=O)[O-])cc3)c3ccccc3n1C2.[Br-].[Br-]
InChIKey: AKEMSLQKCWUTEN-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 644.78, ALogP 7.38, HBA 6, HBD 0, PSA 96.14, QED 0.09
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-2 nAChR in HEK293 cell line
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(/C=C\I)cc1)N2
InChIKey: RXBAZUHMGOEBGO-CLFYSBASSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT expressed in HEK293 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
InChIKey: WFDXOXNFNRHQEC-GHRIWEEISA-N
Target: Cytochrome b (SINGLE PROTEIN), Sus scrofa
UniProt: P24964
Assay: Inhibition of Sus scrofa (pig) heart cytochrome bc1 complex using DBH2 as substrate by spectrophotometric analysis
Measurement: Ki = 297.6 nM (pChEMBL 6.53000020980835)
Descriptors: MW 403.39, ALogP 4.09, HBA 8, HBD 0, PSA 103.56, QED 0.33
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
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 KDR phosphorylation
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
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 KDR phosphorylation
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 KDR phosphorylation
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 KDR phosphorylation
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
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 KDR phosphorylation
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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 KDR phosphorylation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 KDR phosphorylation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 KDR phosphorylation
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.55, ALogP 5.98, HBA 7, HBD 3, PSA 104.4, QED 0.21
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cc(OCCN5CCCC5)cc(C(F)(F)F)c4)nc3c2)ccn1
InChIKey: NVUDZLHYERBWHX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 540.55, ALogP 5.35, HBA 7, HBD 3, PSA 104.4, QED 0.26
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 KDR phosphorylation
Measurement: Ki = 1 nM (pChEMBL 9)
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 KDR phosphorylation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 KDR phosphorylation
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
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 KDR phosphorylation
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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 KDR phosphorylation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 KDR phosphorylation
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.99, ALogP 4.33, HBA 8, HBD 3, PSA 94.23, QED 0.36
Compound (SMILES): CSc1nccc(Oc2ccc3[nH]c(Nc4ccc(Cl)c(CN5CCN(C)CC5)c4)nc3c2)n1
InChIKey: JGMRAEWVFZTZRS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 496.04, ALogP 5.01, HBA 8, HBD 2, PSA 82.2, QED 0.27
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 KDR phosphorylation
Measurement: Ki = 10 nM (pChEMBL 8)
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 KDR phosphorylation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 KDR phosphorylation
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 KDR phosphorylation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 KDR phosphorylation
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
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 KDR phosphorylation
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 KDR phosphorylation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 KDR phosphorylation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 KDR phosphorylation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 KDR phosphorylation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 KDR phosphorylation
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 KDR phosphorylation
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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 KDR phosphorylation
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
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 KDR phosphorylation
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 KDR phosphorylation
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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 KDR phosphorylation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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 KDR phosphorylation
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 KDR phosphorylation
Measurement: Ki = 10 nM (pChEMBL 8)
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 KDR phosphorylation
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.82, ALogP 6, HBA 5, HBD 3, PSA 89.42, QED 0.32
Compound (SMILES): N#Cc1cnc2c(O)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DAHZWEISUBICKV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.82, ALogP 4.68, HBA 6, HBD 4, PSA 109.65, QED 0.38
Compound (SMILES): COc1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: KPQYADFSXWRWHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 429.27, ALogP 3.83, HBA 3, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(NCc2c[nH]cn2)cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc12
InChIKey: LGCSEMGADQRDEW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 470.92, ALogP 4.38, HBA 7, HBD 3, PSA 123.56, QED 0.38
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 434.86, ALogP 5.18, HBA 6, HBD 3, PSA 106.49, QED 0.36
Compound (SMILES): N#Cc1cnc2c(CC(O)CO)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: DOXNJPSGPQLUJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 466.9, ALogP 3.87, HBA 7, HBD 5, PSA 129.88, QED 0.27
Compound (SMILES): N#Cc1cnc2c(OCC(O)CO)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HUANMHJBGDCOPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 482.9, ALogP 3.71, HBA 8, HBD 5, PSA 139.11, QED 0.24
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: LZXQUGQUPHHSQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 441.3, ALogP 5.67, HBA 5, HBD 3, PSA 89.42, QED 0.36
Compound (SMILES): N#Cc1cnc2c(Br)cc(NC(=O)Cc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: BCYGLDOHWRIBSY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.73, ALogP 5.31, HBA 5, HBD 3, PSA 106.49, QED 0.34
Compound (SMILES): Cn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)cn1
InChIKey: OPCNGSLVLNSINJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 441.3, ALogP 5.64, HBA 6, HBD 2, PSA 78.56, QED 0.42
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3ccnn3-c3ccccc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UWKYOOXSHMIYSX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 547.82, ALogP 7.2, HBA 6, HBD 2, PSA 78.56, QED 0.23
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc4ccccn34)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QUBANRNSSFYJOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 477.33, ALogP 6.56, HBA 6, HBD 2, PSA 78.04, QED 0.3
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VERMEYXVPILBCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 438.29, ALogP 6.3, HBA 5, HBD 2, PSA 73.63, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cncc(C(O)(C(F)(F)F)C(F)(F)F)c3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ACNJPHNKOWBIQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 604.31, ALogP 7.62, HBA 6, HBD 3, PSA 93.86, QED 0.2
Compound (SMILES): CC(C)N1CCC(O)(c2cncc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)c2)CC1
InChIKey: WNCLPXGGXFSSNB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 579.51, ALogP 6.99, HBA 7, HBD 3, PSA 97.1, QED 0.22
Compound (SMILES): Cc1cccc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)n1
InChIKey: AGOVQCJRUFATTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.32, ALogP 6.61, HBA 5, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1
InChIKey: ZOOGRGPOEVQQDX-UUOKFMHZSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine arterial Phosphodiesterase 3
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.21, ALogP -1.52, HBA 10, HBD 4, PSA 174.81, QED 0.44
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccc(N4CCOCC4)n3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: VIIMQDOONHSFRM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 523.4, ALogP 6.14, HBA 7, HBD 2, PSA 86.1, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ORVPEVIDEJOHIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.29, ALogP 5.54, HBA 5, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCC(O)CO)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GBWAKUBDAHZEBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.71, ALogP 4.17, HBA 6, HBD 4, PSA 101.2, QED 0.44
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3nn[nH]n3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: IPSFZCMYKQHAMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.25, ALogP 4.42, HBA 7, HBD 3, PSA 115.2, QED 0.43
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCC(=O)O)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: QQUATJREOKTHCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.22, ALogP 4.79, HBA 5, HBD 3, PSA 98.04, QED 0.56
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCC(=O)Nc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: HAGHEVVSBVJEDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 481.32, ALogP 5.74, HBA 6, HBD 3, PSA 102.73, QED 0.32
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KEZDJRADZYWSSG-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
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: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 557.86, ALogP 5.56, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): CO[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21
InChIKey: BCGHHRAUZWOTNH-XNIJJKJLSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Activation of EPAC1 DEP1 deletion mutant (unknown origin) expressed in mouse NIH-3T3-A14 cells assessed as increase in Rap1b- fluorescent nucleotide methylontraniloyl-GDP nucleotide exchange by fluorescence assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 485.85, ALogP 2.64, HBA 11, HBD 2, PSA 143.84, QED 0.53
Compound (SMILES): CC(C)c1[nH]cnc1CNc1cc(Br)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: AQETZMVKICHRJE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 513.8, ALogP 6.86, HBA 5, HBD 3, PSA 89.42, QED 0.26
Compound (SMILES): CC(C)c1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: RYJQWCLSTNLHRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.35, ALogP 6.75, HBA 5, HBD 3, PSA 89.42, QED 0.29
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 kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.35, ALogP 6.58, HBA 5, HBD 3, PSA 89.42, QED 0.28
Compound (SMILES): CCc1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: RJUOHHLNBQCCPS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.32, ALogP 6.19, HBA 5, HBD 3, PSA 89.42, QED 0.32
Compound (SMILES): COC(=O)c1[nH]cnc1CNc1cc(Br)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: QUQCOBXUNWWUSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 529.76, ALogP 5.53, HBA 7, HBD 3, PSA 115.72, QED 0.28
Compound (SMILES): CN(C)CCCc1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: SZCUOFTYYJGMNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 512.42, ALogP 6.13, HBA 6, HBD 3, PSA 92.66, QED 0.25
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of Jnk1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): CCc1nc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c(C)[nH]1
InChIKey: GKQNKXRDYAWUPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 469.35, ALogP 6.5, HBA 5, HBD 3, PSA 89.42, QED 0.3
Compound (SMILES): Cc1nc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c(C)[nH]1
InChIKey: GNHATMYSTQLMPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 455.32, ALogP 6.25, HBA 5, HBD 3, PSA 89.42, QED 0.33
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]c(-c4ccccc4)n3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GZBKHPDSJJYDPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 547.82, ALogP 7.41, HBA 5, HBD 3, PSA 89.42, QED 0.21
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3cn(CCN4CCOCC4)cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: UHCMXSOOCRBFCF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.88, ALogP 5.55, HBA 8, HBD 2, PSA 91.03, QED 0.28
Compound (SMILES): CS(=O)(=O)CCn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: LTGJVIHVLWWYKD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 577.87, ALogP 5.26, HBA 8, HBD 2, PSA 112.7, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1
InChIKey: LNFJZMYMJHIQPZ-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 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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 456.59, ALogP 4.91, HBA 6, HBD 0, PSA 42.24, QED 0.35
Compound (SMILES): O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIKey: KIUMMUBSPKGMOY-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23919
Assay: Inhibition of human thymidylate kinase using dTMP as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.36, ALogP 3.7, HBA 8, HBD 2, PSA 160.88, QED 0.4
Compound (SMILES): Cc1ccc2nc(-c3ccc(OCCCN4CCN(c5cccc(Cl)c5Cl)CC4)cc3)cn2c1
InChIKey: LBPUETWJEXSMTI-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 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.45, ALogP 6.21, HBA 5, HBD 0, PSA 33.01, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccc(C)cc4n3)cc2)CC1
InChIKey: NTRYGIZSQHIHMD-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 = 71 nM (pChEMBL 7.150000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 509.48, ALogP 6.6, HBA 5, HBD 0, PSA 33.01, QED 0.25