lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(OC(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: XYQYXLDNDZGLOY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.5, ALogP 5.56, HBA 6, HBD 0, PSA 58.81, QED 0.36
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5Cl)ccc4c3=O)cn2)C1
InChIKey: DBDZPSIDZCVRCS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 480.4, ALogP 5.97, HBA 5, HBD 0, PSA 49.58, QED 0.36
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1ccc(-c2ccc(Cl)cc2)cc1Sc1cccc(F)c1
InChIKey: LSXOBMHVATVZGK-QFIPXVFZSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.98, ALogP 6.23, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): NCCCC[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: QIHKHBGQSKPTOB-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 610.06, ALogP 4.67, HBA 7, HBD 3, PSA 140.21, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: FAPNFKWYERZNCS-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 608.53, ALogP 5.05, HBA 7, HBD 3, PSA 140.21, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(Cl)c3)cc2)n1
InChIKey: IPZMZRVZLGSWFC-VWLOTQADSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 618.09, ALogP 4.13, HBA 9, HBD 3, PSA 158.67, QED 0.14
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: SBHTXFNOFYZUNA-IECOIUDPSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens in presence of naloxone
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1353.56
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CN)C(N)=O
InChIKey: FDTFGXUGYFYZGF-UTNQKCLGSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Activity against LFES-evoked contraction of Wistar rat vas deferens in presence of naloxone
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1297.45
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(CCCO)c1=O
InChIKey: KQEYNZWYFCBEOF-MGUUAAOPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 647.94
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCN(C(C)=O)CC4)cc3)cc2)CC1
InChIKey: CJFGHABBIYKHNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 434.58, ALogP 2.68, HBA 4, HBD 0, PSA 47.1, QED 0.73
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3cn(C)c4cc(-c5ccc(C(F)(F)F)cc5)ccc4c3=O)cn2)C1
InChIKey: SIBZEQKWAZXRSW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.55, ALogP 5.43, HBA 5, HBD 0, PSA 41.37, QED 0.38
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CCCCC4)cc3)cc2)CC1
InChIKey: XUETZMWXHDGAOH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 391.56, ALogP 4, HBA 3, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CNC1CCCCC1
InChIKey: MGEHNFSMBKQYIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 362.56, ALogP 5.76, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)Cc2c-3n[nH]c2-c2ccc(CN(C)C(=O)Nc3ccccc3Cl)s2)CC1
InChIKey: LPMGFAMWKXULFT-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 547.13, ALogP 5.77, HBA 5, HBD 2, PSA 67.5, QED 0.28
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(C)c1=O
InChIKey: KZKYYGSZDVZKNJ-XDSPWSPCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against wild type HIV-1 reverse transcriptase (RT) using poly rC.dG as the template or primer
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 603.89
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CCCC3)cc1)C2=O
InChIKey: JVDKHRYLSLCTBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 518.62, ALogP 5.37, HBA 7, HBD 1, PSA 93.42, QED 0.34
Compound (SMILES): Cc1cc(I)ccc1Nc1snc(O)c1/C(N)=N/C(C)C
InChIKey: KKHKXUJWGUMATN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.29, ALogP 3.62, HBA 5, HBD 3, PSA 83.53, QED 0.4
Compound (SMILES): Cc1cc(I)ccc1Nc1snc(O)c1/C(N)=N/C(C)CO
InChIKey: QMWUEMOIZNIOHW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.29, ALogP 2.59, HBA 6, HBD 4, PSA 103.76, QED 0.33
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1Cl
InChIKey: FQOBLOHRHRCTMT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 436.71, ALogP 3.96, HBA 5, HBD 3, PSA 83.53, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1
InChIKey: BNAPHCOYBVXRAD-WOEHHYBBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 542.1, ALogP 5.03, HBA 4, HBD 2, PSA 67.92, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)NCc2ccc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)s2)c1
InChIKey: JBIAJPDELARJKZ-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): COC(=O)c1cccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(C(=O)OC)C(=O)OC)c1.N
InChIKey: KOEWWEKUCVWLJI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.48, ALogP 1.81, HBA 8, HBD 2, PSA 145.3, QED 0.24
Compound (SMILES): COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)(Cc1ccc(C(=O)O)cc1)C(=O)OC.N
InChIKey: YAGNRVRDBHFZBH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.45, ALogP 1.72, HBA 7, HBD 3, PSA 156.3, QED 0.29
Compound (SMILES): COC(=O)C(CCCS(=O)(=O)c1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: WNKLMUMVSNSHOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.56, ALogP 2.03, HBA 8, HBD 2, PSA 153.14, QED 0.27
Compound (SMILES): COC(=O)CCCC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC.N
InChIKey: JKBMWPLMFJFQSA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.44, ALogP 1.12, HBA 8, HBD 2, PSA 145.3, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C1\CCCN(c2ccccc2)S1(=O)=O)Cc1ccccc1
InChIKey: YYUACDFWGKOCMC-JODQNCCJSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant falcipain2
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 531.68, ALogP 3.98, HBA 4, HBD 2, PSA 95.58, QED 0.44
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccccc5)ccc4c3=O)cn2)C1
InChIKey: AXVWTTUGPPVVFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.5, ALogP 4.79, HBA 6, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(Oc5ccc(F)cc5)ccc4c3=O)cn2)C1
InChIKey: WSQVGZGGLQLIDC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 445.49, ALogP 4.93, HBA 6, HBD 0, PSA 58.81, QED 0.43
Compound (SMILES): c1cc(-c2ccc(CCN3CCCCC3)cc2)ccc1CCN1CCCCC1
InChIKey: NXADGRVVCCIRJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 376.59, ALogP 5.41, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: SYPCNIVYAZIDIK-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 540.74, ALogP 5.82, HBA 5, HBD 2, PSA 67.5, QED 0.27
Compound (SMILES): CCOC(Cc1cccc2c1ccn2CCCc1nc(-c2ccccc2)oc1C)C(=O)O
InChIKey: DKDATBYVPQYIRT-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.52, ALogP 5.27, HBA 5, HBD 1, PSA 77.49, QED 0.37
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3F)oc2C)c1)C(=O)O
InChIKey: OEAWGOQTYLNWOU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.46, ALogP 4.82, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): COCCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: JPWOUJQSSZSAEC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.76, ALogP 5.45, HBA 6, HBD 2, PSA 76.73, QED 0.25
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCOCC5)cc3)CC4)cc12
InChIKey: WLRAVKVAWRRKIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 588.59, ALogP 5.32, HBA 8, HBD 1, PSA 102.65, QED 0.3
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCNCC5)cc3)CC4)cc12
InChIKey: KZAQAXHOSKDNPX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 587.61, ALogP 4.89, HBA 8, HBD 2, PSA 105.45, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccccc2-c2ccc(N3CCc4c(C(F)(F)F)nn(-c5ccc6onc(N)c6c5)c4C3=O)cc2)CC1
InChIKey: ASRYKRVWPDUVJA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 601.63, ALogP 5.23, HBA 8, HBD 1, PSA 96.66, QED 0.29
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCCC5)cc3F)CC4)cc12
InChIKey: KVMNDDXISQYKQH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 590.58, ALogP 6.22, HBA 7, HBD 1, PSA 93.42, QED 0.24
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CC[C@@H](O)C5)cc3F)CC4)cc12
InChIKey: BABFXZTUINNAIF-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 606.58, ALogP 5.19, HBA 8, HBD 2, PSA 113.65, QED 0.26
Compound (SMILES): Cc1nn(-c2ccc3onc(N)c3c2)c2c1CCN(c1ccc(-c3ccccc3CN3CC[C@@H](O)C3)cc1)C2=O
InChIKey: BGSMHNHLTFKRFT-XMMPIXPASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human F2a
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.62, ALogP 4.34, HBA 8, HBD 2, PSA 113.65, QED 0.34
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(I)cc1Cl
InChIKey: HIIZJKXCRQSARC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 452.7, ALogP 2.94, HBA 6, HBD 4, PSA 103.76, QED 0.32
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: ZSJRUEABWJEZND-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.81, ALogP 4.38, HBA 5, HBD 3, PSA 83.53, QED 0.54
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: FTZJIQKFWAAGHZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 394.81, ALogP 3.35, HBA 6, HBD 4, PSA 103.76, QED 0.46
Compound (SMILES): CCC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: BDVXIJYOMPKSRZ-UCVANPEUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 556.13, ALogP 5.42, HBA 4, HBD 2, PSA 67.92, QED 0.43
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCN1CCC(c2ccsc2)CC1)c1ccc(F)cc1
InChIKey: YVYCNZXAEFCTJA-VWLOTQADSA-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 572.59, ALogP 7.59, HBA 3, HBD 1, PSA 32.34, QED 0.28
Compound (SMILES): Cc1cccc(NC(=O)NCc2cc(-c3n[nH]c4c3Cc3cc(CN5CCN(C)CC5)ccc3-4)cs2)c1
InChIKey: XAUJPUSQPFKXTF-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIKey: SHOGGUIWMZFVFY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-n-alpha-methylhistamine from rat histamine H3 receptor homogenate after 60 mins by scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 268.4, ALogP 3.48, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCc3ccccc3)cc2)n1
InChIKey: PTNWHYHSUZCKAD-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 583.69, ALogP 4.63, HBA 8, HBD 3, PSA 149.44, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCCCc3ccccc3)cc2)n1
InChIKey: SWHHZDKUVIBHIF-LJAQVGFWSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 597.72, ALogP 5.02, HBA 8, HBD 3, PSA 149.44, QED 0.11
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)N3CCN(Cc4ccccc4F)CC3)cc2)n1
InChIKey: XQGVJTLGUGOPAJ-PMERELPUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 642.73, ALogP 4.36, HBA 9, HBD 2, PSA 143.89, QED 0.15
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NC/C=C/c3ccccc3)cc2)n1
InChIKey: FYOXGAYJIRAPBZ-CWBDRXANSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 581.67, ALogP 4.71, HBA 8, HBD 3, PSA 149.44, QED 0.13
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3ccc(C(F)(F)F)cc3)cc2)n1
InChIKey: JMUOMUDAWFHUPQ-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 637.66, ALogP 5.26, HBA 8, HBD 3, PSA 149.44, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccc(C(F)(F)F)c3)cc2)n1
InChIKey: ZFODODBXWGBNAV-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 637.66, ALogP 5.26, HBA 8, HBD 3, PSA 149.44, QED 0.12
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cc(F)cc(F)c3)cc2)n1
InChIKey: ZRTJJNYEQYCQHW-MHZLTWQESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 605.64, ALogP 4.52, HBA 8, HBD 3, PSA 149.44, QED 0.13
Compound (SMILES): CCOC(=O)C(CCNC(=O)OC(C)(C)C)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC.N
InChIKey: ZRLKDQXGBUJFDT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.53, ALogP 2.08, HBA 8, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C1\CCN(Cc2ccccc2)S1(=O)=O)Cc1ccccc1
InChIKey: VNSSWPYSGADTOY-WHSDDDELSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant falcipain2
Measurement: IC50 = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 568.74, ALogP 3.29, HBA 5, HBD 2, PSA 108.05, QED 0.46
Compound (SMILES): c1cc(-c2ccc(CNC3CCCCC3)cc2)ccc1CNC1CCCCC1
InChIKey: DEHUWVFAQOAJBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase in Wistar rat brain homogenate by Ellman's method
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.59, ALogP 6.2, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)cc1
InChIKey: URBCBEUOQKQHNA-SFVWDYPZSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.38, ALogP -0.32, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(-c2[nH]nc3c2Cc2cc(CN4CCN(C)CC4)ccc2-3)s1)C(=O)Nc1cccc(C)c1
InChIKey: IQDKZLHBQUEUDC-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 554.76, ALogP 6.21, HBA 5, HBD 2, PSA 67.5, QED 0.24
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3C)oc2C)c1)C(=O)O
InChIKey: QWORIWQTCIYNKN-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 418.49, ALogP 4.99, HBA 5, HBD 1, PSA 77.49, QED 0.44
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O
InChIKey: PAWOPJKHTZCKMT-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 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CC(C)/N=C(\N)c1c(O)nsc1Nc1cccc(Cl)c1Cl
InChIKey: DAWXXTMMJFQULV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.25, ALogP 4.01, HBA 5, HBD 3, PSA 83.53, QED 0.58
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1cccc(Cl)c1Cl
InChIKey: MTLKDHYIODZMOW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 361.25, ALogP 2.99, HBA 6, HBD 4, PSA 103.76, QED 0.48
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2nncc2C(N)=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@]12OS(=O)(=O)C=C2N
InChIKey: MJQIHSQWSVBLDS-ZRAXVTTISA-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 575.84
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(Br)cc3)s2)n1
InChIKey: GMHIHHJFPKGLTE-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 417.33, ALogP 3.98, HBA 5, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): CN1C(c2c(Cl)cccc2Cl)=Cc2cnc(Nc3ccc(F)cc3)nc2N1C
InChIKey: NIIWKBLUOHIJFH-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 416.29, ALogP 5.46, HBA 5, HBD 1, PSA 44.29, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)NCc2cc(-c3n[nH]c4c3Cc3ccc(CN5CCN(C)CC5)cc3-4)cs2)c1
InChIKey: FGUXNWBQWGWWLI-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 512.68, ALogP 5.09, HBA 5, HBD 3, PSA 76.29, QED 0.3
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-CYBMUJFWSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(Cc3nc(C(=O)[C@H](CCCCN)NC(=O)OCc4ccccc4)no3)cc2)cc1C
InChIKey: VSUOZTBMXGMYJM-NDEPHWFRSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 583.69, ALogP 4.81, HBA 8, HBD 3, PSA 149.44, QED 0.14
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCc3ccc4ccccc4c3)cc2)n1
InChIKey: IPPCSGWUBIZOOZ-PMERELPUSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.7, ALogP 5.35, HBA 8, HBD 3, PSA 149.44, QED 0.11
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccccc5)ccc4c3=O)cn2)C1
InChIKey: DYRNKMXKRHDTNQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.51, ALogP 4.66, HBA 5, HBD 0, PSA 49.58, QED 0.49
Compound (SMILES): CCCCCNCc1ccc(-c2ccc(CNCCCCC)cc2)cc1
InChIKey: WKHHRHIRSPSWRO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]RAMHA from human histamine H4 receptor expressed in SK-N-MC cells
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 352.57, ALogP 5.91, HBA 2, HBD 2, PSA 24.06, QED 0.44
Compound (SMILES): COc1cccc(CC(Cc2ccc(NS(=O)(=O)O)cc2)(c2nc(C)no2)c2nc(C)no2)c1.N
InChIKey: BTYMYQDNEXDCNO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of HPTPbeta
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 485.52, ALogP 3.06, HBA 9, HBD 2, PSA 153.47, QED 0.34
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(Cc2ccc(C(=O)NCCc3cccs3)cc2)n1
InChIKey: WMMQSAVOXZFUEI-VWLOTQADSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 575.69, ALogP 4.3, HBA 9, HBD 3, PSA 149.44, QED 0.14
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCC2)C(O)O1
InChIKey: BFIRSNDOLOQSCL-BUSXIPJBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.41, ALogP 0.52, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCC2)C(O)O1
InChIKey: DTTAJUUHYNZZIM-BUSXIPJBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 411.41, ALogP 0.52, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCCC2)c1
InChIKey: DHFMYIAYFNTKBH-MBIQTGHCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 403.44, ALogP 0.46, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(N2CNc3c(C(F)(F)F)nn(-c4ccc5onc(N)c5c4)c3C2=O)cc1
InChIKey: WNKVDNSACGSTII-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 547.54, ALogP 5.37, HBA 8, HBD 2, PSA 105.45, QED 0.3
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC)oc2C)c1)C(=O)O
InChIKey: UVONRKUHROLAFB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 4.69, HBA 6, HBD 1, PSA 86.72, QED 0.41
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3ccccc3OC(C)C)oc2C)c1)C(=O)O
InChIKey: JLVNHOJWHCMXNK-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 462.55, ALogP 5.47, HBA 6, HBD 1, PSA 86.72, QED 0.34
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(N5CCC5)c4)C[C@H]23)CC1
InChIKey: LDHLGMYURVJXRN-WWKQIGMOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 540.13, ALogP 5.28, HBA 4, HBD 1, PSA 42.06, QED 0.5
Compound (SMILES): CN(C)C(=O)c1cnnn1[C@@H]1O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(OS(=O)(=O)C=C2N)[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: LXRJTIDYGSKQHZ-RRZZWSPOSA-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 603.89
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(C)cc3)s2)n1
InChIKey: KWWNNIKIVXQIJU-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 352.46, ALogP 3.53, HBA 5, HBD 2, PSA 66.91, QED 0.71
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(OC)cc3)s2)n1
InChIKey: ZZYCUCRSTVKYIG-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 368.46, ALogP 3.23, HBA 6, HBD 2, PSA 76.14, QED 0.67
Compound (SMILES): O=C1CCN2c3nc(Nc4ccc(F)cc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
InChIKey: XNBRDYCRMAQQNR-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 442.28, ALogP 5.13, HBA 5, HBD 1, PSA 61.36, QED 0.61
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.37, ALogP 3.85, HBA 6, HBD 3, PSA 92.93, QED 0.52
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@@H](Cc3ccc(Cl)cc3Cl)CN(C)C)s2)n1
InChIKey: MEXFHCBCJNTBDV-HNNXBMFYSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.42, ALogP 4.46, HBA 6, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(F)cc5)ccc4c3=O)cn2)C1
InChIKey: SLQUSFKXKMWFSQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 429.5, ALogP 4.8, HBA 5, HBD 0, PSA 49.58, QED 0.47
Compound (SMILES): c1cc(-c2ccc(CN3CCCCC3)cc2)ccc1CN1CCCCC1
InChIKey: KPTFXOABKWRVBF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]RAMHA from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 348.53, ALogP 5.33, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1cc(Cl)ccc1Sc1cccc(F)c1
InChIKey: SDQBDJLRIAKRKZ-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.88, ALogP 4.56, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1c(Cl)cccc1Sc1cccc(F)c1
InChIKey: GIDPIFBFGXRAFU-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 395.88, ALogP 4.56, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): CC(C)CCNC(=O)c1ccc(Cc2nc(C(=O)[C@H](CCCCN)NC(=O)OCc3ccccc3)no2)cc1
InChIKey: UUELGVPSDQEDNK-DEOSSOPVSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 535.65, ALogP 4.04, HBA 8, HBD 3, PSA 149.44, QED 0.19
Compound (SMILES): COc1ccncc1-c1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIKey: GOBMQLOIUCACAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.52, ALogP 4.07, HBA 7, HBD 0, PSA 71.7, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: QVKRFRPFNMDNDV-KNVGNIICSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 405.41, ALogP -0.23, HBA 7, HBD 4, PSA 143.06, QED 0.3
Compound (SMILES): Cc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCCC2)c1
InChIKey: KCRNUZMQICHQKW-KNVGNIICSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.41, ALogP 0.07, HBA 6, HBD 4, PSA 133.83, QED 0.33
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3cccc4ccccc34)CCCCC2)C(O)O1
InChIKey: CYHOOSOSVKYWRO-DIMJTDRSSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): O=C1C[C@H](NC(=O)C2(C(=O)NNC(=O)c3ccc4ccccc4c3)CCCCC2)C(O)O1
InChIKey: LOJXWZZKZBDWBG-DIMJTDRSSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase8
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 439.47, ALogP 1.3, HBA 6, HBD 4, PSA 133.83, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cccc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: HMMQETYZLNQVSF-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.91, ALogP 5.34, HBA 5, HBD 1, PSA 77.49, QED 0.4
Compound (SMILES): CN1CCN(Cc2ccc3c(c2)-c2[nH]nc(-c4ccc(CNC(=O)Nc5ccccc5)s4)c2C3)CC1
InChIKey: YJOMLCNZKKWNEJ-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 = 101 nM (pChEMBL 7)
Descriptors: MW 498.66, ALogP 4.78, HBA 5, HBD 3, PSA 76.29, QED 0.32
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(Cl)cc(Cl)c3)oc2C)c1)C(=O)O
InChIKey: RQMKNZHMAWCBJL-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.36, ALogP 5.99, HBA 5, HBD 1, PSA 77.49, QED 0.34
Compound (SMILES): CCOC(Cc1ccc2c(ccn2Cc2nc(-c3cc(OC)cc(OC)c3)oc2C)c1)C(=O)O
InChIKey: PMZZWDLQGMUYFU-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.52, ALogP 4.7, HBA 7, HBD 1, PSA 95.95, QED 0.36
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(N5CCCC5)c4)C[C@H]23)CC1
InChIKey: MWHZSDYFOZVOAE-XOPMNVLASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 554.15, ALogP 5.67, HBA 4, HBD 1, PSA 42.06, QED 0.46
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)N[C@@H](CC(=O)O)C(=O)O)c1=O
InChIKey: XZHULJGVKUMOSZ-MHOKIMLGSA-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 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 762.98
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)N[C@@H](C)C(=O)O)c1=O
InChIKey: OQXBISVYPQPTJT-ALVCVPQSSA-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 718.98
Compound (SMILES): CC(C)C(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: JXZADBNWQLAOLD-IWGZPIKUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 570.15, ALogP 5.67, HBA 4, HBD 2, PSA 67.92, QED 0.41
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C(/C=C/CO)=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: FRXZFZIGKFKFEX-OZKKROLDSA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 645.92
Compound (SMILES): CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(NC(=O)C(C)(C)C)c4)C[C@H]23)CC1
InChIKey: WAZISUGLKFROPV-LXPNYDBHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 584.18, ALogP 6.06, HBA 4, HBD 2, PSA 67.92, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cccc([C@]23CC[C@@H](N(CCCN4CCN(C)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)c1
InChIKey: KMOGXAHQBLWLAE-UCVANPEUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.14, ALogP 5.21, HBA 4, HBD 3, PSA 79.95, QED 0.39
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N=C(N)N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: IMWUOEGBNSIZDY-MHDHIAOQSA-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 631.9
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)s2)n1
InChIKey: RPPLTSGMKAPGNM-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 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 417.52, ALogP 1.87, HBA 7, HBD 3, PSA 127.07, QED 0.54
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCc3ccncc3)s2)n1
InChIKey: MZGSYIGYCQFSKV-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 339.42, ALogP 2.61, HBA 6, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C1CCN2c3nc(Nc4ccccc4)ncc3C=C(c3c(Cl)cccc3Cl)N12
InChIKey: JVHZKKCFUVPXBM-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 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 424.29, ALogP 4.99, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CNc1ncc2c(n1)N1CCC(=O)N1C(c1c(Cl)cccc1Cl)=C2
InChIKey: IGMWHBKFCMLRRH-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 = 2814 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.22, ALogP 3.29, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)N[C@H](CCN)Cc3ccc(Cl)cc3Cl)s2)n1
InChIKey: HSTXBCBDIYGWDE-CQSZACIVSA-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.4, ALogP 4.24, HBA 6, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCN)s2)n1
InChIKey: BMCNSGBPGWNGAW-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 277.35, ALogP 0.94, HBA 6, HBD 3, PSA 92.93, QED 0.76
Compound (SMILES): CNc1nccc(-c2ccc(C(=O)NCCN(C)C)s2)n1
InChIKey: NMHPRSZNSIRZJD-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 305.41, ALogP 1.54, HBA 6, HBD 2, PSA 70.15, QED 0.85
Compound (SMILES): NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1noc(CN2CCN(CCCc3ccccc3)CC2)n1
InChIKey: MWDTYWNRQRBAGQ-SANMLTNESA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.69, ALogP 3.43, HBA 9, HBD 2, PSA 126.82, QED 0.22
Compound (SMILES): CN(C)C1CCN(c2ccc(-c3coc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1
InChIKey: WUOVBRPWEZTIPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Activity at human MCH1R by GTPgammaS assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 445.95, ALogP 5.32, HBA 5, HBD 0, PSA 49.58, QED 0.43
Compound (SMILES): CCOC(=O)CC(Cc1ccc(NS(=O)(=O)O)cc1)(C(=O)OC)C(=O)OC.N
InChIKey: XVHATUZEZROUEN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of HCPTPA
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 403.41, ALogP 0.73, HBA 8, HBD 2, PSA 145.3, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1CCCN1CCOc1cccc(Cl)c1Sc1cccc(F)c1
InChIKey: ATMDKQUQFFVLED-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.88, ALogP 4.56, HBA 4, HBD 1, PSA 49.77, QED 0.74
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: SYMZTHSEBKAOLU-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 356.81, ALogP 3.78, HBA 4, HBD 2, PSA 68.06, QED 0.75
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCCN=C(N)N)CC2)c1
InChIKey: NPESCRHIOZPAOX-DEOSSOPVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 599.76, ALogP 0.44, HBA 7, HBD 7, PSA 235.87, QED 0.09
Compound (SMILES): COc1ccc(NC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIKey: YWFZFITXRIAXKW-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Activity at human FPRL1-mediated calcium mobilization in CHO cells
Measurement: EC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 352.39, ALogP 3.14, HBA 5, HBD 2, PSA 77.29, QED 0.76
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(C#N)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: MBXFSGLROPUBQC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 347.38, ALogP 3, HBA 5, HBD 2, PSA 91.85, QED 0.76
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN)CC2)c(C(C)C)c1
InChIKey: TUMAXVUNGVRGFA-LJAQVGFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 626.87, ALogP 3.54, HBA 6, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C(=O)NCCN=C(N)N)CC2)c(C(C)C)c1
InChIKey: VICVHWDAOZFSIP-LJAQVGFWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 668.91, ALogP 2.86, HBA 6, HBD 6, PSA 209.85, QED 0.1