lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@H](C(=O)NCC1CC1)c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1
InChIKey: KBUMFPPQHCIAML-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 572.59, ALogP 6.02, HBA 4, HBD 3, PSA 100.19, QED 0.23
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1)c1ccccc1
InChIKey: SSSFKKWDZKTOCB-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 12.97 nM (pChEMBL 7.889999866485596)
Descriptors: MW 622.65, ALogP 7.15, HBA 4, HBD 2, PSA 91.4, QED 0.18
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)Nc1cc(F)cc(F)c1
InChIKey: VKVLUZNRSRFKKY-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.48, ALogP 6.15, HBA 3, HBD 4, PSA 90.04, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C4CC4)c3)CC2)cc1
InChIKey: JONFWGAWADRHQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.64, ALogP 3.22, HBA 5, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)cc1
InChIKey: UGLRCQJFRDUWNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 486.68, ALogP 3.86, HBA 5, HBD 2, PSA 81.75, QED 0.53
Compound (SMILES): COc1cc(C2CC(c3ccccc3O)=NN2)ccc1O
InChIKey: WZHXRNQJIFOYSQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of Her2 in SKBr3 cells by ELISA
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 284.31, ALogP 2.55, HBA 5, HBD 3, PSA 74.08, QED 0.81
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2ccccn2)n1
InChIKey: HCQIWJDOEHFBDB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 289.39, ALogP 3.3, HBA 7, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: NCUZAMDMNQYCTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 393.88, ALogP 4.3, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): Oc1nc2ccc(Cl)cc2c(NC2CCNCC2)c1-c1nc2ccccc2[nH]1
InChIKey: ZPDMBBYSTQQBLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.88, ALogP 4.3, HBA 5, HBD 4, PSA 85.86, QED 0.42
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1cc(F)ccc1-2
InChIKey: GWKFWTFASFZEED-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 285.34, ALogP 4.3, HBA 3, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1ccc(F)cc1-2
InChIKey: UPNLQWQBSFZALJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 285.34, ALogP 4.3, HBA 3, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: MDTAPSOLFJDBQB-DWXRJYCRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 653.34, ALogP 6.55, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: BWJLROJDSHHWFJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.56, ALogP 9.12, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): COC(=O)C1=C(N2CC=CC2)C2c3ccccc3SC12C(=O)OC
InChIKey: JOOFCOJJOMBCNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase in 293T cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 343.4, ALogP 2.1, HBA 6, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(-c2cccs2)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CC1
InChIKey: ODZGZRHOEWCWAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 500.04, ALogP 5.98, HBA 5, HBD 1, PSA 76.37, QED 0.35
Compound (SMILES): Cn1c2c(c3cccc(O)c31)CSc1cc(F)ccc1-2
InChIKey: FAYWWZHEARMADZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 285.34, ALogP 4.3, HBA 3, HBD 1, PSA 25.16, QED 0.67
Compound (SMILES): Cn1c2c(c3cc(O)ccc31)CSc1cc(O)ccc1-2
InChIKey: NYSGKUPOBGXTGU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 283.35, ALogP 3.86, HBA 4, HBD 2, PSA 45.39, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc2c(c1)c1c(n2C)-c2ccccc2SC1
InChIKey: QPEDEGUPTWDSJM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of rat AR-mediated reporter gene expression in COS7 cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.39, ALogP 4.38, HBA 4, HBD 0, PSA 31.23, QED 0.49
Compound (SMILES): COCCOCCN1C(=O)[C@@H](c2ccc(Cl)cc2)N([C@@H](C)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIKey: MDTAPSOLFJDBQB-HFJWLAOPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 mimicking fluorescent peptide from Hdm2 by FP assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 653.34, ALogP 6.55, HBA 4, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): COC(=O)[C@@]12CCC3C(=CC[C@H]4[C@@]3(C)CCC3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2
InChIKey: QQTTYKDXVIONSQ-HHKCSUCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 456.71, ALogP 6.93, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): O=C(O)Cc1ccc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)c(Cl)c1
InChIKey: SPZGGRYUPKOGOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on human PPARalpha transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 564.91, ALogP 8.92, HBA 2, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): COCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)nc2c1ncn2C(C)C
InChIKey: PNRXIJIGQCTZDJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.5, ALogP 2.5, HBA 8, HBD 2, PSA 111.03, QED 0.55
Compound (SMILES): CC(C)c1ccc(-c2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: UHEMMICIPFAOHZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 491.57, ALogP 4.39, HBA 5, HBD 1, PSA 108.82, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1Cl)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: AUKICHKEWOMLED-YESZJQIVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.03, ALogP 1.39, HBA 7, HBD 5, PSA 172.79, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: DVBOIZIPWBABEM-YESZJQIVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 474.59, ALogP 0.74, HBA 7, HBD 5, PSA 172.79, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(-c2nc(NCCOC)c3ncn(C(C)C)c3n2)cc1
InChIKey: AJMJJTGESUBGFD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 2.49, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): COCCNc1nc(-c2ccc(C(=O)NCCC#N)cc2)nc2c1ncn2C(C)C
InChIKey: IXMZVTJMZXKFCC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.48, ALogP 2.78, HBA 8, HBD 2, PSA 117.75, QED 0.52
Compound (SMILES): NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCC1
InChIKey: NGADEBBDUSTEJD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.48, ALogP 4.22, HBA 3, HBD 1, PSA 61.93, QED 0.8
Compound (SMILES): NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCCCC1
InChIKey: KDIDLHQVYZHJQM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.51, ALogP 4.61, HBA 3, HBD 1, PSA 61.93, QED 0.76
Compound (SMILES): CCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: LBIUBSWRJSHJDE-OKILXGFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 304.39, ALogP 1.33, HBA 5, HBD 1, PSA 89.15, QED 0.8
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)c1nccs1
InChIKey: VAQOLPUVLYIDOP-ZDUSSCGKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 428.35, ALogP 2.62, HBA 5, HBD 4, PSA 120.96, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC(C)C
InChIKey: AXISYYRBXTVTFY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 270.46, ALogP 5.64, HBA 2, HBD 0, PSA 26.3, QED 0.32
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c(OC)c1)c1ccccc1
InChIKey: ZYPFMALQWLHSNM-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 617.67, ALogP 7.36, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: FFPNPRCIHWVMNW-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 13510 nM (pChEMBL 4.869999885559082)
Descriptors: MW 578.53, ALogP 2.52, HBA 8, HBD 3, PSA 146.63, QED 0.37
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2c(F)cc(F)cc2Br)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: ZNIBOVSUXPFXAG-PBJGFXAXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 19150 nM (pChEMBL 4.71999979019165)
Descriptors: MW 657.42, ALogP 3.28, HBA 8, HBD 3, PSA 146.63, QED 0.33
Compound (SMILES): CCCNC(=O)[C@@H](NC(=O)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)c1ccccc1
InChIKey: GCWSWIQKVRCXCD-LJAQVGFWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 61.15 nM (pChEMBL 7.210000038146973)
Descriptors: MW 573.62, ALogP 6.3, HBA 3, HBD 3, PSA 87.3, QED 0.21
Compound (SMILES): O=C(N[C@H](C(=O)NCc1ccccc1)c1ccccc1)c1ccc(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HJHLNHFORMMEGB-XIFFEERXSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 621.66, ALogP 7.09, HBA 3, HBD 3, PSA 87.3, QED 0.16
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)NCc1ccccc1)c1ccccc1
InChIKey: WYDLORISNUEYQC-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 653.73, ALogP 7.89, HBA 4, HBD 3, PSA 87.3, QED 0.13
Compound (SMILES): O=C(CSc1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCCCC1)c1ccccc1
InChIKey: OOCRVCPWAKDUCP-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 55.84 nM (pChEMBL 7.25)
Descriptors: MW 631.72, ALogP 7.59, HBA 4, HBD 2, PSA 78.51, QED 0.19
Compound (SMILES): O=C(CNC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1)N[C@H](C(=O)N1CCCCC1)c1ccccc1
InChIKey: GZFUMJFOBKFPDI-YTTGMZPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 642.68, ALogP 6.22, HBA 4, HBD 3, PSA 107.61, QED 0.2
Compound (SMILES): O=C(N[C@H](C(=O)N1CCOCC1)c1ccccc1)C1CCN(C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: XRSWXHAAIFNWLW-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 579.62, ALogP 4.94, HBA 4, HBD 1, PSA 78.95, QED 0.45
Compound (SMILES): Cc1cc(C(=O)N[C@H](C(=O)N2CCCC2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: RKEABJOATNXQTO-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 585.63, ALogP 7.03, HBA 3, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): COCCNc1nc(-c2ccc(NC(=O)OC)cc2)nc2c1ncn2C(C)C
InChIKey: JXNPVMRAKCYGTB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.44, ALogP 3.31, HBA 8, HBD 2, PSA 103.19, QED 0.6
Compound (SMILES): CCCc1c(OCCCN(CC)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: DHBTWYCRACDCDH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.48, ALogP 5.72, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): NCCCC1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCOCC1
InChIKey: VZEKPRMFWVRUJY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 428.48, ALogP 3.46, HBA 4, HBD 1, PSA 71.16, QED 0.79
Compound (SMILES): COC(=O)c1coc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)n1
InChIKey: FZESJEAHFRNXME-PJDXPPHMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.49, ALogP 2.18, HBA 11, HBD 0, PSA 148.3, QED 0.45
Compound (SMILES): COCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: WNRUJDDJBYVIPF-BETUJISGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 290.37, ALogP 0.94, HBA 5, HBD 1, PSA 89.15, QED 0.81
Compound (SMILES): CCCCOCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: MAPHXEDRFCDTJT-IYBDPMFKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 332.45, ALogP 2.11, HBA 5, HBD 1, PSA 89.15, QED 0.69
Compound (SMILES): O=Cc1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: HSKIZOWUDQCJET-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 381.86, ALogP 5.05, HBA 3, HBD 1, PSA 59.3, QED 0.63
Compound (SMILES): NCc1ccc(CCCNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: VZUNWWFNAKQICG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.53, ALogP 2.33, HBA 4, HBD 3, PSA 101.29, QED 0.47
Compound (SMILES): CCCc1c(OCCCN(C=O)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: IYBMLNAFDWNTRP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 464.44, ALogP 4.86, HBA 5, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)N1CCCC1
InChIKey: ZATVUPWKSGXWDZ-UHFFFAOYSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Binding affinity to F7a/TF complex
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 412.49, ALogP 4.86, HBA 3, HBD 3, PSA 81.25, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3nc(C)no3)C[C@]21C
InChIKey: ZSVADCKXEHDXBE-XOKLNVNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.47, ALogP 2.1, HBA 10, HBD 0, PSA 134.89, QED 0.5
Compound (SMILES): Oc1nc2ccc(Cl)c(Cl)c2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: HGIMWJDEACPWKP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 454.36, ALogP 5.3, HBA 5, HBD 3, PSA 77.07, QED 0.39
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: PTYSAECJEDWOSW-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 560.54, ALogP 2.38, HBA 8, HBD 3, PSA 146.63, QED 0.38
Compound (SMILES): CC[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: NYLVSUCBUNGUPZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.97, ALogP 5.37, HBA 3, HBD 1, PSA 65.29, QED 0.54
Compound (SMILES): CC(C)[S+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CCC3
InChIKey: ZJGIFGGZYNWIOE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444, ALogP 5.75, HBA 3, HBD 1, PSA 65.29, QED 0.49
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2ccc3sc(Cl)c(Cl)c3n2)C(CC(=O)O)CC1
InChIKey: ONQJCYKYKXRHJA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 588.33, ALogP 6.28, HBA 6, HBD 1, PSA 89.26, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)c1nccs1
InChIKey: VFSIIAOEAPQSEF-INIZCTEOSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 395.49, ALogP 2.54, HBA 5, HBD 4, PSA 120.96, QED 0.2
Compound (SMILES): Cc1cccc2c(N[C@@H]3CN4CCC3CC4)c(-c3nc4ccccc4[nH]3)c(O)nc12
InChIKey: GTFOOISGIRJTSX-LJQANCHMSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 399.5, ALogP 4.3, HBA 5, HBD 3, PSA 77.07, QED 0.48
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCCNCCCc3ccc(CN)cc3)cc2s1
InChIKey: QCOWDIVJHRGAHU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.59, ALogP 2.56, HBA 6, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(CO)cccc21
InChIKey: XOXVIHCDCWSEJJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.88, ALogP 4.73, HBA 3, HBD 2, PSA 62.46, QED 0.67
Compound (SMILES): CCCc1c(OCCCCc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: VRCMDLDBHFNHBT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 435.44, ALogP 5.83, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55
Compound (SMILES): CCCC(C(=O)O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JGNJABZIGHTRNB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 352.84, ALogP 4.03, HBA 3, HBD 1, PSA 71.44, QED 0.85
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3ccccc3c2Cl)cc1
InChIKey: MFKKOBLWAUMGNF-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.99, ALogP 3.45, HBA 4, HBD 3, PSA 84.22, QED 0.43
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c([S+]([O-])c3ccccc3)cccc21
InChIKey: WRMLVALLVQNILX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 478.01, ALogP 6.4, HBA 3, HBD 1, PSA 65.29, QED 0.33
Compound (SMILES): C[S@+]([O-])c1cccc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CCC3
InChIKey: BRVYETPRGCQZJA-JMGYQRAPSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 415.94, ALogP 4.98, HBA 3, HBD 1, PSA 65.29, QED 0.6
Compound (SMILES): CC(O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3
InChIKey: ACIAOTYWHUSEBZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 461.97, ALogP 4.3, HBA 5, HBD 2, PSA 96.6, QED 0.57
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2cccc(Cl)c2)C(CC(=O)O)CC1
InChIKey: XURZYAAVHMOMOO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 496.81, ALogP 5.01, HBA 4, HBD 1, PSA 76.37, QED 0.54
Compound (SMILES): O=C(O)C(CCSc1ccccc1)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: PAMSLXKVBFUENP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 446.98, ALogP 5.42, HBA 4, HBD 1, PSA 71.44, QED 0.47
Compound (SMILES): O=C(O)C(CN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SAPCBLWTLXPCAY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 469.9, ALogP 3.53, HBA 5, HBD 1, PSA 108.82, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)N[C@H](C)c1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: LZISZEYGLJKUGQ-NJAFHUGGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 487.63, ALogP 1.95, HBA 6, HBD 5, PSA 164.59, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1cccc(F)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: VWWBXRDXHPLFKP-YESZJQIVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a
Measurement: IC50 = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 492.58, ALogP 0.88, HBA 7, HBD 5, PSA 172.79, QED 0.13
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: GNAOSQHBSOBWJQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 483.93, ALogP 3.92, HBA 5, HBD 1, PSA 108.82, QED 0.51
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: CQLFBASNQPHDMA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 467.47, ALogP 3.41, HBA 5, HBD 1, PSA 108.82, QED 0.53
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: NXLDFFHMRBRNMF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 517.48, ALogP 4.29, HBA 5, HBD 1, PSA 108.82, QED 0.47
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2nc3cc(F)ccc3[nH]2)cc1
InChIKey: LOZYBBRAEOAORI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 507.5, ALogP 3.28, HBA 6, HBD 2, PSA 137.5, QED 0.37
Compound (SMILES): O=C(Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC3CCCCC3)CC2)c1)C1CC1
InChIKey: AKDDQOOXABRYDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 476.69, ALogP 3.44, HBA 5, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): COc1cc(COc2cc3ccccc3cc2/C=C2\SC(=S)NC2=O)cc(OC)c1
InChIKey: UWOXAEQINQFLBH-NHDPSOOVSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.54, ALogP 4.92, HBA 6, HBD 1, PSA 56.79, QED 0.44
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2cc1OCc1ccc(-c2ccccc2)cc1
InChIKey: FVEZWAIZDOYXIB-XYGWBWBKSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.59, ALogP 6.57, HBA 4, HBD 1, PSA 38.33, QED 0.27
Compound (SMILES): CN(C)C(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN)c1ccccc1
InChIKey: OHLDJJXRTLZQSU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 386.45, ALogP 3.69, HBA 3, HBD 1, PSA 61.93, QED 0.85
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: NJXYRSYNXFYWJX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.62, ALogP 5.66, HBA 4, HBD 1, PSA 74.68, QED 0.23
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)CC(C)C)CC2)c1
InChIKey: UKUXMAFSBAOKLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 410.58, ALogP 2.12, HBA 5, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc2ccccc2cc1OCc1c(F)cccc1Cl
InChIKey: HLMCXBXZLODHBC-GRSHGNNSSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of human recombinant PRL-3
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.93, ALogP 5.7, HBA 4, HBD 1, PSA 38.33, QED 0.43
Compound (SMILES): NCc1ccc(CCNCCNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: FAFGLFAFLMEYOX-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.52, ALogP 2.41, HBA 4, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): CC(C)c1ccc(C#Cc2ccc(SC(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: MIBJKVVEWJVVMR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 483.59, ALogP 5.44, HBA 4, HBD 1, PSA 74.68, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC3CCCCC3)CC2)c1
InChIKey: TYHOTEDHXUXEPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.68, ALogP 3.39, HBA 5, HBD 1, PSA 72.96, QED 0.54
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VYVUMCRZVGOXEK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 498.94, ALogP 3.34, HBA 6, HBD 2, PSA 120.85, QED 0.29
Compound (SMILES): CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1
InChIKey: UKVYWLXLQBSWDK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 260.34, ALogP 1.32, HBA 4, HBD 1, PSA 79.92, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(N2CCN(CCCCN(C)S(=O)(=O)CC(C)C)CC2)c1
InChIKey: RSYFEHSGTZNRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 424.61, ALogP 2.46, HBA 5, HBD 1, PSA 72.96, QED 0.58
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc12
InChIKey: STMPCWQMPXGILR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN=C(N)N)CC4)c3Cl)c2n1
InChIKey: JBCIXMUKKBZMMU-QHCPKHFHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 735.74, ALogP 3.32, HBA 8, HBD 4, PSA 199.33, QED 0.11
Compound (SMILES): CN(CCCc1ccc(CN)cc1)CCNS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JHMVBRYMDMZHLU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.57, ALogP 3.14, HBA 4, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): COCCNc1nc(-c2ccc(C=O)cc2)nc2c1ncn2C(C)C
InChIKey: WQMXBLRVYSZKGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 2.95, HBA 7, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: BYOMNESVGLGCIF-DEOSSOPVSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 721.75, ALogP 4.52, HBA 8, HBD 2, PSA 138.17, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)N(C)Cc1ccccc1)c1ccccc1
InChIKey: JTIYGRSZPMHHNG-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 23.13 nM (pChEMBL 7.639999866485596)
Descriptors: MW 651.69, ALogP 7.76, HBA 4, HBD 2, PSA 87.74, QED 0.16
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)N1CCCC1)c1ccccc1
InChIKey: OHSFCZKXGUINAS-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 6.47 nM (pChEMBL 8.1899995803833)
Descriptors: MW 601.62, ALogP 6.73, HBA 4, HBD 2, PSA 87.74, QED 0.23
Compound (SMILES): O=C(O)C(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FHIQJWGHFZCTKT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 497.96, ALogP 4.31, HBA 5, HBD 1, PSA 108.82, QED 0.46
Compound (SMILES): O=C(O)C(CCN1Cc2ccccc2C1=O)S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XIADLDSNTKDSQZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 469.95, ALogP 4.28, HBA 4, HBD 1, PSA 91.75, QED 0.56
Compound (SMILES): CCC(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N
InChIKey: ZRWDNYUDHYWVBZ-PHIMTYICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 248.33, ALogP 1.17, HBA 4, HBD 1, PSA 79.92, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCN2CCN(c3cccc(NC(=O)C(C)C)c3)CC2)cc1
InChIKey: IACGINNKBMVURM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor in HEK293 cells
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.66, ALogP 3.47, HBA 5, HBD 2, PSA 81.75, QED 0.52
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3sccc3c2)cc1
InChIKey: GJNNFTSDQAHBMY-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.57, ALogP 2.86, HBA 5, HBD 3, PSA 84.22, QED 0.45
Compound (SMILES): COCCNc1nc(-c2ccc(C(C)=O)cc2)nc2c1ncn2C(C)C
InChIKey: UYNFFYNSGJDLIL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.43, ALogP 3.34, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: GADXIGHAARSCIO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HCCXAZUXAREIQT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 549.48, ALogP 4.29, HBA 7, HBD 1, PSA 127.28, QED 0.39
Compound (SMILES): NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1
InChIKey: AXAWARWVQYJXEC-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibition of human beta tryptase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.56, ALogP 1.29, HBA 5, HBD 4, PSA 96.25, QED 0.45
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cccc(F)c2[nH]1
InChIKey: NPSPALWEQRTVQA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: FAQHMFAPRWBDDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCCc1c(OCCCNc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SUSIJEPKDLCOFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inhibition of LXR alpha
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.43, ALogP 5.31, HBA 5, HBD 2, PSA 84.59, QED 0.42
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)NCC2CC2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: CMQNYAXMMWHMAA-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 601.63, ALogP 6.63, HBA 4, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(N2CC=C(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ORZIBOAGVYKRKN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.05, ALogP 4.55, HBA 6, HBD 1, PSA 112.06, QED 0.4
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(F)(CCc2ccc(F)cc2F)CC1
InChIKey: XCIVCTUFQJGLTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 401.43, ALogP 4.23, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: ICRNGOZAIUNYAR-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 721.75, ALogP 4.61, HBA 8, HBD 2, PSA 138.17, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
InChIKey: JPVASVOBUOCTKT-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 735.78, ALogP 4.91, HBA 8, HBD 2, PSA 138.17, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CCCCN(C)C)C(=O)N1CCN(C(=O)C(C)(C)NS(=O)(=O)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)CC1
InChIKey: PQSMJBIIJKMKNI-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK from human B2 receptor transfected in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 749.76, ALogP 4.39, HBA 8, HBD 2, PSA 141.25, QED 0.23
Compound (SMILES): CCCN(CC)C(=O)[C@@H](NC(=O)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)cc1OC)c1ccccc1
InChIKey: GEKUUMJCOPSPSM-HKBQPEDESA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 617.67, ALogP 7.36, HBA 4, HBD 2, PSA 87.74, QED 0.18
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Cl)cccc2[nH]1
InChIKey: UARDKBOLUCZGIZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.74, ALogP 4.24, HBA 2, HBD 3, PSA 68.88, QED 0.48
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Br)cccc2[nH]1
InChIKey: XILSBXBKYARQLM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of endogenous FLT3 in EOL1 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 355.19, ALogP 4.35, HBA 2, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cc(Br)c2c(c1)c1c(n2Cc2cccc(OC(F)(F)F)c2)C(CC(=O)O)CC1
InChIKey: WJGCPZJFMWJGCD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity to DP receptor
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 546.36, ALogP 5.26, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C(O)C(CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: SKLSVPSTTVFNGB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 525.5, ALogP 5.22, HBA 5, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)ccc1C(=O)N[C@H](C(=O)N1CCOCC1)c1ccccc1
InChIKey: JKBPZTQHLWVZJC-PMERELPUSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 14.78 nM (pChEMBL 7.829999923706055)
Descriptors: MW 617.62, ALogP 5.96, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): COc1cc(C(=O)N[C@H](C(=O)N(C)Cc2ccccc2)c2ccccc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIKey: TZTRKFPUYPVKTC-UMSFTDKQSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 651.69, ALogP 7.76, HBA 4, HBD 2, PSA 87.74, QED 0.16
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)OC[C@H]1N=C(c2ccccc2)c2ccccc2N(CC(=O)N[C@H]2CC(=O)OC2O)C1=O
InChIKey: PBQHVEWSGIMXQE-ODCDIBDESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 591.02, ALogP 3.2, HBA 8, HBD 3, PSA 146.63, QED 0.36
Compound (SMILES): O=C(CN1C(=O)[C@@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21)N[C@H]1CC(=O)OC1O
InChIKey: OERHYLYOHLZSHW-BBCCDPPWSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum recombinant FP2A fused with maltose binding protein
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 644.99, ALogP 3.91, HBA 8, HBD 3, PSA 146.63, QED 0.33
Compound (SMILES): CC1(C)CC[C@]2(C)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2C1
InChIKey: QGOSJBZFTWGWDU-ROOBTRRZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(=O)(=O)c4ccc(OC)cc4)c3)C[C@]21C
InChIKey: MNHJYBMAGFNVCH-KLKKBBNASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 601.67, ALogP 3.45, HBA 11, HBD 0, PSA 144.27, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1ccc2c(c1)CCN2C(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: NETOTKHSKFGDRE-DHUJRADRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 647.7, ALogP 7.71, HBA 3, HBD 1, PSA 69.72, QED 0.19
Compound (SMILES): O=C(N[C@H](C(=O)N1CCCC1)c1ccccc1)c1ccc(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)nc1
InChIKey: CCYYXKDJNGWLSK-NDEPHWFRSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP in canine liver microsomes
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 572.59, ALogP 6.11, HBA 4, HBD 2, PSA 91.4, QED 0.28