lovingscience/chembl-v37-raw-activities huggingface dataset:
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(CCc2ccccc2)c1=O
InChIKey: SELFORVPMFTKKG-GZQUKPGKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 694.01
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(C(=O)NC3Cc4ccccc4C3)cc2)n1
InChIKey: PWHBUXLKTXHYAP-QHCPKHFHSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 519.6, ALogP 2.98, HBA 8, HBD 3, PSA 149.44, QED 0.24
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C(C)C)c1
InChIKey: AKYQOQRRFDHNEA-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 = 2824 nM (pChEMBL 5.550000190734863)
Descriptors: MW 554.76, ALogP 6.21, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): Cc1cccc(NC(=O)N(CCC(C)C)Cc2ccc(-c3[nH]nc4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: WMNVNRZPBVAORA-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 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 582.82, ALogP 6.85, HBA 5, HBD 2, PSA 67.5, QED 0.2
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCCC5)cc3)CC4)cc12
InChIKey: SNBIFZWZJIQRJQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 572.59, ALogP 6.08, HBA 7, HBD 1, PSA 93.42, QED 0.27
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3)CC4)cc12
InChIKey: DFRIQJHMGZBFOM-JOCHJYFZSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Binding affinity to human chymotrypsin
Measurement: Ki > 2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 588.59, ALogP 5.05, HBA 8, HBD 2, PSA 113.65, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1)C(=O)O
InChIKey: ZYXIXLCLHFATLN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 472.46, ALogP 5.7, HBA 5, HBD 1, PSA 77.49, QED 0.36
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(CC)cc3)oc2C)c1)C(=O)O
InChIKey: RTXIDZKNOYTSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.52, ALogP 5.25, HBA 5, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5cccc(C(F)(F)F)c5)s4)c2C3)CC1
InChIKey: UKSRSPVTFVLKRY-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie2 at 1 mM ATP by HTRF assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 580.68, ALogP 6.14, HBA 5, HBD 2, PSA 67.5, QED 0.25
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2n[nH]c(-c4ccc(CN(C)C(=O)Nc5ccc(OC(F)(F)F)cc5)s4)c2C3)CC1
InChIKey: QDCNUYNTRDKBDB-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.68, ALogP 6.02, HBA 6, HBD 2, PSA 76.73, QED 0.24
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1F)C2=O
InChIKey: JNQXDDWCPSDRRR-JOCHJYFZSA-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 552.61, ALogP 4.48, HBA 8, HBD 2, PSA 113.65, QED 0.33
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(CC(=O)O)c1=O
InChIKey: YNHWBVLIRJDSMX-JDFPCGKGSA-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 647.9
Compound (SMILES): CNC(=O)CCCCn1c(=O)c(C)cn([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)c1=O
InChIKey: ASCMVAVLQNEOCG-XMQFHBISSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 703.02
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(CC(N)=O)c1=O
InChIKey: VTMUJIZCPIPIDI-JDFPCGKGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 646.91
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCC1
InChIKey: IKSFNOMXHPMYIQ-AWEZNQCLSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 344.52, ALogP 3.43, HBA 4, HBD 3, PSA 67.43, QED 0.47
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(F)cc1
InChIKey: OPHYHBRVLAQKEG-MHZLTWQESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of NK1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 590.58, ALogP 7.71, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@@H]2CC[C@]3(c4ccc5c(N)noc5c4)C[C@H]23)CC1
InChIKey: XLHNDXFCDIKZCH-MBEZDYHHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.62, ALogP 5.16, HBA 6, HBD 2, PSA 90.87, QED 0.38
Compound (SMILES): C[C@H]1CN(CC[C@H](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@]12C=Cc1ccccc12
InChIKey: PYXASHMZLWIZKY-VBHBFSRDSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 604.61, ALogP 7.96, HBA 2, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2c(Cl)cccc2Cl)=C3)cc1
InChIKey: TYCSETQHBQUZAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck in presence of 10 mM ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 539.47, ALogP 5.71, HBA 7, HBD 1, PSA 73.83, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N(Cc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)C2CC2)c1
InChIKey: SFCSGFUQASTWES-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 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 552.75, ALogP 5.96, HBA 5, HBD 2, PSA 67.5, QED 0.26
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: UDXHXODNGSKQKU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.55, ALogP 5.81, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)c1)C(=O)O
InChIKey: FVPCEABQEUPZJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 460.57, ALogP 5.98, HBA 5, HBD 1, PSA 77.49, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCC1
InChIKey: NREURQUIJSGJMZ-HNNXBMFYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
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: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 372.58, ALogP 4.21, HBA 4, HBD 3, PSA 67.43, QED 0.34
Compound (SMILES): CN(C)c1ccc(Nc2ncc3c(n2)N2CCC(=O)N2C(c2cc(O)ccc2Cl)=C3)cc1
InChIKey: YSGJXGXSPDJEFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of human recombinant Hck in presence of 10 mM ATP
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
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: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of HCPTPA
Measurement: IC50 = 82200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 480.5, ALogP 1.85, HBA 8, HBD 3, PSA 157.33, QED 0.2
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-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 523.55, ALogP 0.66, HBA 8, HBD 2, PSA 147.24, QED 0.53
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR at 1 mM ATP by HTRF assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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 FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
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 FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 645.92
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CC2)c1
InChIKey: FDMAJEZHBVLJQB-ZSOXZCCMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
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): COc1cc(C(=O)O)cc(OC)c1O
InChIKey: JMSVCTWVEWCHDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse CA13 by stopped-flow CO2 hydration assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 53800 nM (pChEMBL 4.269999980926514)
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: 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 = 25 nM (pChEMBL 7.599999904632568)
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: 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 = 56 nM (pChEMBL 7.25)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
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: 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 = 83 nM (pChEMBL 7.079999923706055)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma by luciferase reporter gene transactivation assay relative to edaglitazone
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma by radio ligand binding assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 486.49, ALogP 6.01, HBA 5, HBD 1, PSA 77.49, QED 0.33
Compound (SMILES): Cc1c(-c2ccccc2)c2c(c3c1[nH]c1ccc(O)cc13)C(=O)NC2=O
InChIKey: VSRJNUJBZJHPRT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c(-c4ccc(CNC(=O)Nc5ccccc5Cl)s4)n[nH]c2-3)CC1
InChIKey: UQFZISWYRJDTJJ-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.1, ALogP 5.43, HBA 5, HBD 3, PSA 76.29, QED 0.27
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 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 456.99, ALogP 4.61, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccnc3c(C)cccc13)c(C)n2CC(=O)O
InChIKey: PYCNZTVHCBCNPY-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
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: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
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: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.38, ALogP 3.82, HBA 6, HBD 3, PSA 118.96, QED 0.51
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 = 2599 nM (pChEMBL 5.579999923706055)
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 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 406.55, ALogP 4.85, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): NCCc1cccc(Sc2ccccc2)c1
InChIKey: FJLQSSVQBNJTEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C receptor in human tsA201 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: KWHMNEURGOHDLA-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 = 1668 nM (pChEMBL 5.78000020980835)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT 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): 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 = 11330 nM (pChEMBL 4.949999809265137)
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: 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 = 7800 nM (pChEMBL 5.110000133514404)
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 = 21519 nM (pChEMBL 4.670000076293945)
Descriptors: MW 490.54, ALogP 5.88, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): Nc1ncnc2snc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: KIXJPVWFCZCXOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
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: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
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 = 2599 nM (pChEMBL 5.579999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
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 = 129 nM (pChEMBL 6.889999866485596)
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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.44, ALogP 6.15, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): O=C1NC(=O)c2c1cc(-c1ccccc1)c1[nH]c3ccc(O)cc3c21
InChIKey: JAOYGNATKXULEG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.34, ALogP 3.43, HBA 3, HBD 4, PSA 85.35, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)NCc1ccc(-c2n[nH]c3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1
InChIKey: DNPMSTITUCICNO-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 = 24996 nM (pChEMBL 4.599999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 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): Cc1ccccc1C1(N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)CCCCC1
InChIKey: HQSPTAIHUHMQIB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1(O)c1ccc(F)cc1)CC2
InChIKey: BRKOVFUTTJGJEO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptors expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
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] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 310.35, ALogP 3.87, HBA 4, HBD 0, PSA 48.67, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)cc1
InChIKey: DNQBBKLYBVCDBY-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 = 11483 nM (pChEMBL 4.940000057220459)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5a
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 221.04, ALogP 2.5, HBA 2, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1cccc(F)c1)CC2
InChIKey: QLYGIDCUEOROKH-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 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1CCCCC1(O)c1ccccc1F)CC2
InChIKey: ZIAARSYQGHGCKV-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.53, ALogP 4.09, HBA 3, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): Cc1cccc(C2(N3CCC4(CC3)C(=O)NCC4c3ccc(F)cc3)CCCCC2)c1
InChIKey: AHHHFIOUWFYJQZ-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 = 24830 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.57, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3cccs3)CCCCC1)CC2
InChIKey: XKXHBXPCCCQIHX-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCOc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: NJCGBANIMWAYHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.43, ALogP 3.41, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): O=C1NC(=O)c2c1ccc1[nH]c3ccc(O)cc3c21
InChIKey: IJHAYZZOYYQESB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.23, ALogP 1.91, HBA 3, HBD 3, PSA 82.19, QED 0.53
Compound (SMILES): Cc1c(C)c2ccc(OCS(=O)(=O)c3ccccc3)cc2oc1=O
InChIKey: QZLSHZWLKYYRRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 3.22, HBA 5, HBD 0, PSA 73.58, QED 0.68
Compound (SMILES): Cc1cc2ccc(OCc3cccc(Cl)c3)cc2oc1=O
InChIKey: PJNFEODZPJHBIM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.74, ALogP 4.33, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Oc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: VPNYIGJUQBPBMU-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 282.39, ALogP 2.58, HBA 3, HBD 2, PSA 35.5, QED 0.9
Compound (SMILES): FC(F)(F)c1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: MQGLAASXHMCXDS-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 334.38, ALogP 3.89, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: XPYLNZBNFQMTKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 280.42, ALogP 3.18, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CCc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: USQDYFAONFKQLW-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.44, ALogP 3.44, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CCc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: GJINLTTVIZRYJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 546.55, ALogP 5.55, HBA 7, HBD 1, PSA 93.42, QED 0.31
Compound (SMILES): O=C1NCC(c2ccc(F)cc2)C12CCN(C1(c3ccsc3)CCCCC1)CC2
InChIKey: ZFWIKPCQHDKTBY-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 = 99 nM (pChEMBL 7)
Descriptors: MW 412.57, ALogP 5.04, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCC1CNC(=O)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: XNZWDRHJBZFXLY-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 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 354.54, ALogP 4.47, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1CCCCC1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3noc4ncnc(N)c34)cc2)c1
InChIKey: XDGUQWMBCHDRBW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.4, ALogP 4.07, HBA 6, HBD 3, PSA 118.96, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c(I)cc1[nH]c3ccc(O)cc3c21
InChIKey: LXRXUTLWPDXFCF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 378.12, ALogP 2.51, HBA 3, HBD 3, PSA 82.19, QED 0.42
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3cc(O)ccc3c21
InChIKey: IRLCFDGXOHEOAZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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]c3cccc(O)c3c21
InChIKey: HCJBCNCDISDDQI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 328.33, ALogP 3.58, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): c1ccc(CC(c2ccccc2)N2CCNCC2)cc1
InChIKey: NIBIYLDNVMUKNB-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 266.39, ALogP 2.88, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Clc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: LTKQGPSHVUGDKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 300.83, ALogP 3.53, HBA 2, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): N#Cc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: JQQRBSOAFDAWGZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 291.4, ALogP 2.75, HBA 3, HBD 1, PSA 39.06, QED 0.94
Compound (SMILES): COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PFTJCYRHNKTTTO-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: CVFBVSUFNWOPLD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DA transporter expressed in HEK293 cells
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 310.44, ALogP 3.27, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): CCCOc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: PSIGDYKJTYBHDY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.47, ALogP 3.66, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](OS(=O)(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: UFGYWOICNCSHBB-XSSYPUMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of radiolabeled U69593 from kappa1 opioid receptor in Hartley guinea pig brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.45, ALogP 1.55, HBA 6, HBD 1, PSA 85.3, QED 0.8
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3cccc(F)c3)CCCCC1)CC2
InChIKey: CZFHRUYUXGGFNR-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 406.55, ALogP 4.98, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12
InChIKey: VJXYIASUBZUHMU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition at recombinant human CYP2C19
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.83, ALogP 4.78, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc(C2(O)CCCCC2N2CCC3(CC2)C(=O)NCC3c2ccc(F)cc2)cc1
InChIKey: ZYEFPZVKGCDVEY-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 = 1181 nM (pChEMBL 5.929999828338623)
Descriptors: MW 452.57, ALogP 3.96, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): O=C1NC[C@@H](c2ccccc2)C12CCN([C@H]1CCCC[C@H]1c1ccccc1)CC2
InChIKey: MMAYPVADBNWURJ-HJOGWXRNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NOP from human NOP receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCOc1ccccc1CC(c1nccs1)N1CCNCC1
InChIKey: KURNFMGUSYWHLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 317.46, ALogP 2.73, HBA 5, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): Nc1ncnc2onc(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: OBKKJZDGVPLCDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 432.34, ALogP 4.67, HBA 6, HBD 3, PSA 118.96, QED 0.41
Compound (SMILES): O=C1NCC(c2ccccc2)C12CCN(C1(c3ccccc3)CCOCC1)CC2
InChIKey: UQZKADKVZVDMTP-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 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 390.53, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1(c3ccccc3)CCCCC1)CC2
InChIKey: QUNZJRVGBKYQDV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of [3H]glycine uptake at GlyT2
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.54, ALogP 4.27, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1oc3ccc(O)cc3c21
InChIKey: GTWCKDOFAQMNIF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 329.31, ALogP 3.84, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): CCCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: VIQZLWYWXRJJTI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.91, ALogP 5.89, HBA 4, HBD 2, PSA 71.33, QED 0.3
Compound (SMILES): NC(=O)c1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: AGCDRDCNYZHHKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 309.41, ALogP 1.97, HBA 3, HBD 2, PSA 58.36, QED 0.89
Compound (SMILES): COc1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: CTAHXNUPBZTDFO-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 296.41, ALogP 2.88, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): FC(F)(F)c1cccc(CC(c2ccccc2)N2CCNCC2)c1
InChIKey: PGYQPHBCJVVZFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 334.38, ALogP 3.89, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): FC(F)(F)COc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: APJFYUJBFNMVNI-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.41, ALogP 3.82, HBA 3, HBD 1, PSA 24.5, QED 0.84