lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: GCGBTYFYLYFXGB-KODFZCBSSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 515.07, ALogP 5.08, HBA 4, HBD 1, PSA 48.05, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCC1
InChIKey: NREURQUIJSGJMZ-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 358.55, ALogP 3.82, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1
InChIKey: RTVMPAGMFUPGRI-INIZCTEOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 372.58, ALogP 4.21, HBA 4, HBD 3, PSA 67.43, QED 0.34
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCCc3ccc(F)cc3)s2)n1
InChIKey: ATXIGCMNGRDMPV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 370.45, ALogP 3.75, HBA 5, HBD 2, PSA 66.91, QED 0.62
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccccc3)s2)n1
InChIKey: LIGYTORWTOTIQC-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.44, ALogP 3.22, HBA 5, HBD 2, PSA 66.91, QED 0.72
Compound (SMILES): CC(C[C@H](CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)N1CCC(c2ccccc2)CC1
InChIKey: XJETUGVIFZBZDZ-ZTDHTWSHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 566.61, ALogP 8.39, HBA 2, HBD 1, PSA 15.27, QED 0.26
Compound (SMILES): COc1ccc(Cl)c(C2=Cc3cnc(Nc4ccc(N(C)C)cc4)nc3N3CCC(=O)N23)c1
InChIKey: KHQYVHFVRUTOMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 2837 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.94, ALogP 4.41, HBA 7, HBD 1, PSA 73.83, QED 0.6
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1
InChIKey: YSGJXGXSPDJEFP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src in presence of 10 mM ATP
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 448.91, ALogP 4.11, HBA 7, HBD 2, PSA 84.83, QED 0.62
Compound (SMILES): CCOC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(NC(=O)OCc1ccccc1)C(=O)OC.N
InChIKey: VYWRHLIYDBBZCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP38
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 480.5, ALogP 1.85, HBA 8, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CN(CCOc1ccccc1Sc1ccc(Cl)cc1)CC(=O)O
InChIKey: XYYGRXKAUBORHW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 351.86, ALogP 3.89, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1ccccc1Sc1cccc(Cl)c1
InChIKey: CRPCVIZDPFMVRL-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.89, ALogP 4.42, HBA 4, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3nccc4ccccc34)C(=O)N12
InChIKey: CXAGHAZMQSCAKJ-WAHHBDPQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 523.55, ALogP 0.66, HBA 8, HBD 2, PSA 147.24, QED 0.53
Compound (SMILES): COc1ccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(c2nc(C)no2)c2nc(C)no2)cc1.N
InChIKey: COHVCZMXZLGQBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.52, ALogP 3.06, HBA 9, HBD 2, PSA 153.47, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C1\CCCN(c2ccccc2)S1(=O)=O)Cc1ccccc1
InChIKey: XARXXGBWBGIHJU-YZNGBXPTSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant falcipain2
Measurement: IC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 568.74, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N(C)CCc2c[nH]c3ccccc23)c1
InChIKey: IZLHFVQWZZGXHK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 308.38, ALogP 3.49, HBA 2, HBD 1, PSA 45.33, QED 0.78
Compound (SMILES): CON(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: CXFVPKALCDVPST-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 at 1 mM ATP by HTRF assay
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 542.71, ALogP 5.36, HBA 6, HBD 2, PSA 76.73, QED 0.27
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(C)cc(C)c3)oc2C)c1)C(=O)O
InChIKey: DSKLBNZCCNQVBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.52, ALogP 5.3, HBA 5, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(Cl)c5)s4)c2C3)CC1
InChIKey: MSHIDVJWNMVTDI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
Compound (SMILES): COC(=O)C(=O)NC1=CS(=O)(=O)O[C@@]12[C@@H](COCc1ccccc1)O[C@@H](n1cc(C)c(=O)n(C)c1=O)[C@@H]2O[Si](C)(C)C(C)(C)C
InChIKey: IBGNZFRSKQGACX-XUWZGWRCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 665.79
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC2CO2)c1=O
InChIKey: AZWSLTONIFOIJA-DESBEWHSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 645.92
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(F)cc3)s2)n1
InChIKey: VQWCRDHPNXZMIT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.43, ALogP 3.36, HBA 5, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CNc1nccc(-c2ccc(NC(=O)CCc3ccc(F)cc3)s2)n1
InChIKey: ORMFNQBOCNXRRU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.43, ALogP 3.96, HBA 5, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3cccc(Cl)c3)s2)n1
InChIKey: YRCTVYMPNWIFAJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 372.88, ALogP 3.87, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccccc3Cl)s2)n1
InChIKey: UCRVNWSQOAMWMH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 372.88, ALogP 3.87, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C[C@@H]1CN(CC[C@H](CNCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1
InChIKey: ZMMQSBUIFMJUKH-HWOONTJSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP1 binding to CCR2 expressed in CHO cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 566.61, ALogP 8.25, HBA 2, HBD 1, PSA 15.27, QED 0.26
Compound (SMILES): CCCNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HYOWGDCBCIXWAP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 435.38, ALogP 5.31, HBA 5, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)c1
InChIKey: JJQXDWIINGRVTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: MXHFOURFFDVPRM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 12285 nM (pChEMBL 4.909999847412109)
Descriptors: MW 497.67, ALogP 4.7, HBA 5, HBD 2, PSA 64.26, QED 0.36
Compound (SMILES): COc1ccc(Sc2ccccc2OCCN(C)CC(=O)O)cc1
InChIKey: YOHOWTWMPWWNFW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.44, ALogP 3.24, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): CN(CCOc1ccccc1Sc1ccc(F)cc1)CC(=O)O
InChIKey: KFSZSFFYZIJTHW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.4, ALogP 3.37, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1ccc(Sc2ccccc2OCCN(C)CC(=O)O)cc1
InChIKey: GXPUVDXULKSLMQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1b transporter
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 331.44, ALogP 3.54, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1
InChIKey: FDMAJEZHBVLJQB-ZSOXZCCMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 377.35, ALogP -1.01, HBA 7, HBD 4, PSA 143.06, QED 0.29
Compound (SMILES): Cc1noc(C(Cc2ccc(NS(=O)(=O)O)cc2)(Cc2cccc(C#N)c2)c2nc(C)no2)n1.N
InChIKey: YMZTYSGUTINEKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 480.51, ALogP 2.93, HBA 9, HBD 2, PSA 168.03, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C1\CCCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1
InChIKey: OLEUBNPFDDNSAG-XSGIUVKDSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant falcipain2
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 582.77, ALogP 3.68, HBA 5, HBD 2, PSA 108.05, QED 0.44
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA14 by stopped-flow CO2 hydration assay
Measurement: Ki = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 198.17, ALogP 1.11, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): COc1cc(C(=O)O)cc(OC)c1OC
InChIKey: SJSOFNCYXJUNBT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 212.2, ALogP 1.41, HBA 4, HBD 1, PSA 64.99, QED 0.82
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)s2)CC1
InChIKey: SLZDAHQKZCFNCA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 598.67, ALogP 6.28, HBA 5, HBD 2, PSA 67.5, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3cccc(OC(F)(F)F)c3)s2)CC1
InChIKey: HIFPXVLZYKQXID-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR phosphorylation in NIH3T3 cells by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): CNCc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: XTYJPQDODCELTO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 532.53, ALogP 5.2, HBA 7, HBD 2, PSA 102.21, QED 0.32
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)CC5)cc3)CC4)cc12
InChIKey: KZFKAYHQURWCNL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 602.62, ALogP 5.44, HBA 8, HBD 2, PSA 113.65, QED 0.28
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(F)cc5)s4)c2C3)CC1
InChIKey: YKIIROJVKKTKLM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 530.67, ALogP 5.26, HBA 5, HBD 2, PSA 67.5, QED 0.31
Compound (SMILES): CCOC(Cc1ccc2c(c1)c(C)cn2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: KWGGIRZLUSNBCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at PPARdelta by luciferase reporter gene transactivation assay relative to GW 501516
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CCOC(Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIKey: VHDZXMLOJYTMRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta by radio ligand binding assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc(S(C)(=O)=O)cc4)C[C@H]23)CC1
InChIKey: RJXUAYMWGTUQIM-OROMBRFGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 596.69, ALogP 4.84, HBA 5, HBD 1, PSA 72.96, QED 0.44
Compound (SMILES): CNC(=O)c1ccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]2C3)cc1
InChIKey: UQXNHWZJPIQLTE-PIRIWWGTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.65, ALogP 4.8, HBA 4, HBD 2, PSA 67.92, QED 0.44
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4ccc(NC(=O)OCc5ccccc5)cc4)C[C@H]23)CC1
InChIKey: NMPFBNIJCAMRID-VOKAMYBESA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 634.2, ALogP 6.82, HBA 5, HBD 2, PSA 77.15, QED 0.26
Compound (SMILES): CNc1nccc(-c2ccc(NC(=O)NCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: BPVVIEDOOWXNGJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.31, ALogP 4.88, HBA 5, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): CNc1nccc(-c2ccc(NC(=O)OCc3ccc(F)cc3)s2)n1
InChIKey: YYVSCAHJOXSJPU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 358.4, ALogP 4.13, HBA 6, HBD 2, PSA 76.14, QED 0.72
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3)s2)n1
InChIKey: YPNATZHZOCDUHJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.88, ALogP 3.87, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(NC(=O)C5CC5)c4)C[C@H]23)CC1
InChIKey: LYKBDAXLAVPDQQ-IWGZPIKUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 568.14, ALogP 5.42, HBA 4, HBD 2, PSA 67.92, QED 0.42
Compound (SMILES): CN(C)c1nccc(-c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)s2)n1
InChIKey: MXMKADGJEUXBFS-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 in presence of 0.2 uM ATP
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 421.35, ALogP 4.55, HBA 5, HBD 1, PSA 58.12, QED 0.63
Compound (SMILES): COc1ccccc1Nc1ncc2c(n1)N1CCC(=O)N1C(c1c(Cl)cccc1Cl)=C2
InChIKey: IQHCLTLKYONOPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 7269 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454.32, ALogP 5, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: VYZYZDWDTJACSM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of human recombinant Lck in presence of 10 mM ATP
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 468.34, ALogP 5.39, HBA 6, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)c2c(c3c1[nH]c1ccc(O)cc13)C(=O)NC2=O
InChIKey: VSRJNUJBZJHPRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CCc1c(-c2ccccc2)c2c(c3c1[nH]c1ccc(O)cc13)C(=O)NC2=O
InChIKey: MNXSFHOIYMHBJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): Cc1cccc(N/C(=N/Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)NC#N)c1
InChIKey: DVBOLYOHBJOWNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 536.71, ALogP 4.8, HBA 6, HBD 3, PSA 95.37, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5Cl)s4)n[nH]c2-3)CC1
InChIKey: UQFZISWYRJDTJJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 533.1, ALogP 5.43, HBA 5, HBD 3, PSA 76.29, QED 0.27
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1cccc(Br)c1
InChIKey: ZYVLILNTQOASQD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C[N+](C)(C)CCOc1ccc(CCc2ccccc2)nc1
InChIKey: MFYVWEWFBIMQAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 285.41, ALogP 2.95, HBA 2, HBD 0, PSA 22.12, QED 0.73
Compound (SMILES): CN(CCc1c[nH]c2ccccc12)C(=O)c1ccc(Br)cc1
InChIKey: GKWRNEOLDXGCRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of Cdk4/Cyclin D1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.25, ALogP 4.25, HBA 1, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): C=CC(c1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: RAIFAMGTXAXRQZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 490.01, ALogP 4.22, HBA 6, HBD 1, PSA 85.63, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIKey: XIQQNATXHXOSEI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.03, ALogP 4.45, HBA 6, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(Cl)c1)CC2
InChIKey: WWZNPMCMNQTFRR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 6251 nM (pChEMBL 5.199999809265137)
Descriptors: MW 456.99, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): N#Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: LFLDNVRJTVJSAC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.56, ALogP 4.85, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.41, ALogP 4.87, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(Cl)cccc13)c(C)n2CC(=O)O
InChIKey: IGAKOCYZIOYZOG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 364.83, ALogP 5.21, HBA 3, HBD 1, PSA 55.12, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: KTQYQHLIMZOBSM-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 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIKey: JXQGGUSEKCZLNZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 394.58, ALogP 4.9, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(C3CCCCC3)CCCCC1)CC2
InChIKey: WSUGJUNQSQGAGH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 15237 nM (pChEMBL 4.820000171661377)
Descriptors: MW 394.6, ALogP 5.27, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: VTESATXDAMBSLY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1c1ccc(F)cc1)CC2
InChIKey: VIUIHCNTOLSYJT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.55, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): NCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIKey: STRFPXFHEXRQFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 276.36, ALogP 1.99, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): NCCc1cccc(S(=O)(=O)c2ccccc2)c1
InChIKey: PXOKRWBUDGQCDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 261.35, ALogP 2.02, HBA 3, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): NCCc1cccc(Sc2ccccc2)c1
InChIKey: FJLQSSVQBNJTEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 229.35, ALogP 3.34, HBA 2, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): Cc1c2c(c3c([nH]c4ccc(O)cc43)c1-c1ccccc1)C(=O)NC2=O
InChIKey: QFXILJOVJDUVDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.35, ALogP 3.89, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)c(-c1ccccc1)c1[nH]c3ccc(O)cc3c21
InChIKey: DQBYFQXXFBDIBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): Cc1cccc(NC(=O)N2CCc3cc(-c4n[nH]c5c4Cc4cc(CN6CCN(C)CC6)ccc4-5)sc3C2)c1
InChIKey: DINUMFKXHNIHAW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.72, ALogP 5.36, HBA 5, HBD 2, PSA 67.5, QED 0.32
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: KWHMNEURGOHDLA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.71, ALogP 5.4, HBA 5, HBD 3, PSA 76.29, QED 0.28
Compound (SMILES): NC(=O)c1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: MGQYROXWDORYIL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 309.41, ALogP 1.97, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): C[N+](C)(C)CCOc1ccc(CCc2ccccc2)cc1
InChIKey: MFWQZKAUKJATCE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 284.42, ALogP 3.56, HBA 1, HBD 0, PSA 9.23, QED 0.71
Compound (SMILES): C[N+](C)(C)CCOc1ccc(/C=C/c2ccccc2)nc1
InChIKey: JSGRTNOWLCESCT-MDZDMXLPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 283.4, ALogP 3.34, HBA 2, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N(CCC(N)=O)C(c2nn3c(Cl)ccc3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIKey: LRNWGLQDKYUQBI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 518.02, ALogP 3.98, HBA 6, HBD 1, PSA 102.7, QED 0.36
Compound (SMILES): CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(Cl)cc1
InChIKey: JUUAZZIWILDIFS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.44, ALogP 4.79, HBA 6, HBD 1, PSA 85.63, QED 0.35
Compound (SMILES): N#Cc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: VMBVLVYRIVBTRI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 447.55, ALogP 3.82, HBA 4, HBD 2, PSA 76.36, QED 0.75
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccc(F)cc3)CCCCC1)CC2
InChIKey: IOYMPNIPADFRMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.54, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccc(OC(F)(F)F)c3)CCCCC1)CC2
InChIKey: RQXAELXRNCKUCJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 16728 nM (pChEMBL 4.78000020980835)
Descriptors: MW 490.54, ALogP 5.88, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(F)cccc13)c(C)n2CC(=O)O
InChIKey: XONPFUGOIKOYNU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.38, ALogP 4.7, HBA 3, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): COc1cccc2c(-c3c(C)n(CC(=O)O)c4ccc(C)cc34)ccnc12
InChIKey: CUMXSLBXLLYSHN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.41, ALogP 4.57, HBA 4, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: KIXJPVWFCZCXOL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of CKIT
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 430.42, ALogP 5, HBA 6, HBD 3, PSA 105.82, QED 0.42
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ZXLFIHLBHMLHFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.35, ALogP 4.53, HBA 6, HBD 3, PSA 118.96, QED 0.45
Compound (SMILES): COc1cccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)c1
InChIKey: OVDBMYJIRRBBKC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(OS(=O)(=O)O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UEMQCYWLMNLODZ-KOFBORESSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47748
Assay: Displacement of radiolabeled NalBzOH from kappa3 opioid receptor in Hartley guinea pig brain
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 365.41, ALogP 0.67, HBA 6, HBD 2, PSA 96.3, QED 0.59
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1c1ccc(C(F)(F)F)cc1)CC2
InChIKey: PVOQECFBMXMROP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.54, ALogP 5.87, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C1NCC(c2ccc(Cl)c(Cl)c2)C12CCN(C1CCCCC1c1ccc(F)cc1)CC2
InChIKey: SXFSLOXYRHKGHZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at GlyT1
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.44, ALogP 6.15, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): NCCc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: PRODIAPRPOSQSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 276.36, ALogP 1.99, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): NCCc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: YNFGKNGJUDQMQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human 5HT6 receptor in HEK293 cells by radioligand binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 261.35, ALogP 2.02, HBA 3, HBD 1, PSA 60.16, QED 0.92
Compound (SMILES): O=C1NC(=O)c2c1cc(-c1ccccc1)c1[nH]c3ccc(O)cc3c21
InChIKey: JAOYGNATKXULEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): O=C1NC(O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ZWPAQUVXOIWSBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition at human Chk1 in presence of 4 uM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.34, ALogP 3.43, HBA 3, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(CNS(=O)(=O)c5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: MBJBQMMDYQGPII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 22795 nM (pChEMBL 4.639999866485596)
Descriptors: MW 519.7, ALogP 3.94, HBA 6, HBD 2, PSA 81.33, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: DNPMSTITUCICNO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: QJMPSMDQYHMYSR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 344.48, ALogP 2.28, HBA 4, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1
InChIKey: CBQGYUDMJHNJBX-RTBURBONSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 3.19, HBA 4, HBD 1, PSA 39.72, QED 0.89
Compound (SMILES): CCC(c1nn2c(Cl)ccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: YKYLFOAUDQVKCU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 492.02, ALogP 4.45, HBA 6, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): CCC(c1nn2c(Cl)cc(Cl)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: ATXWLDAYBVVVMP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 526.47, ALogP 5.1, HBA 6, HBD 1, PSA 85.63, QED 0.33
Compound (SMILES): CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIKey: SNPJXJKCKZWSHZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.05, ALogP 4.92, HBA 6, HBD 1, PSA 85.63, QED 0.35
Compound (SMILES): CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CC(C)(C)N)C(=O)c1ccc(Cl)cc1
InChIKey: STFZGEHJBDMPNV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 492.02, ALogP 4.53, HBA 6, HBD 1, PSA 85.63, QED 0.39
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccc(C(F)(F)F)cc1)CC2
InChIKey: RJCOLWKHVTYCRE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]glycine uptake at human GlyT1 by radiometric assay
Measurement: EC50 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 490.54, ALogP 4.97, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): Cc1ccccc1C1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: HQSPTAIHUHMQIB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]naloxone from mu opioid receptor expressed in BHK cells
Measurement: IC50 = 3851 nM (pChEMBL 5.409999847412109)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(S(C)(=O)=O)cccc13)c(C)n2CC(=O)O
InChIKey: CUBGOGRTKCMGGK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.48, ALogP 3.96, HBA 5, HBD 1, PSA 89.26, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O
InChIKey: XUGPSRPVEIUUDA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK293 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 355.4, ALogP 4.43, HBA 4, HBD 1, PSA 78.91, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(Cc3nsc4ncnc(N)c34)cc2)c1
InChIKey: ULCYWFOSWKVQOP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 390.47, ALogP 4.21, HBA 6, HBD 3, PSA 105.82, QED 0.48
Compound (SMILES): Nc1ncnc2snc(Cc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: XUAFUSZOVDZERS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.44, ALogP 4.92, HBA 6, HBD 3, PSA 105.82, QED 0.41
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO cells by whole cell patch clamp method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 422.54, ALogP 3.95, HBA 3, HBD 2, PSA 52.57, QED 0.79
Compound (SMILES): Fc1cccc(C(Cc2ccccc2Cl)N2CCNCC2)c1
InChIKey: XURYNEATXQVNNR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.82, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCOc1ccccc1CC(c1cccc(F)c1)N1CCNCC1
InChIKey: QXDADQKWVQYGSQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.43, ALogP 3.41, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccc(C(Cc2ccccc2Cl)N2CCNCC2)cc1
InChIKey: ULVITMXAXCXEQQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.82, ALogP 3.67, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1c(C)c2ccc(OC[C@H](O)c3ccccc3)cc2oc1=O
InChIKey: FUEIFRWCAUIYSZ-KRWDZBQOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(OC[C@@H](O)c3ccccc3)cc2oc1=O
InChIKey: FUEIFRWCAUIYSZ-QGZVFWFLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): Cc1c(C)c2ccc(OCCOc3ccccc3)cc2oc1=O
InChIKey: HVTYBWMEWGLZDS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOB by continuous spectrophotometric assay
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.35, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.53
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(CNS(=O)(=O)Cc5ccccc5)c4)n[nH]c2-3)CC1
InChIKey: NLVZOSKAXPAIEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.72, ALogP 4.08, HBA 6, HBD 2, PSA 81.33, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)cc1
InChIKey: DNQBBKLYBVCDBY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKit at 1 mM ATP by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): FC(F)(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: GYZLMHZBYPNULH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.38, ALogP 3.77, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): O=C(NO)Nc1ccc(Cl)c(Cl)c1
InChIKey: VKYZMAVGJARVPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 221.04, ALogP 2.5, HBA 2, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CCC(c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(C)cc1
InChIKey: AFSARIVLTMVYKF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 ATPase activity
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.58, ALogP 3.8, HBA 6, HBD 1, PSA 85.63, QED 0.41