lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC[C@H](NC(=O)OCC(C)C)C(=O)c1nnc(-c2ccco2)o1
InChIKey: QSFFAUMRNCREGS-NSHDSACASA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 3.06, HBA 7, HBD 1, PSA 107.46, QED 0.74
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CC(C)C)NCC(F)(F)F)C(=O)c1nnc(-c2ccco2)o1
InChIKey: LDQAOERTIHJZOI-STQMWFEESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 430.43, ALogP 3.36, HBA 7, HBD 2, PSA 110.26, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4ccc(F)c(F)c4)c3)[nH]c2n(CCC)c1=O
InChIKey: PFFIRNYRICYMOH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.44, ALogP 2.9, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(Cl)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: GIBLVHBJGYMTSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 444.9, ALogP 3.41, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: JFDKUGGNCNTTKG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.51, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1CCc1ccccc1
InChIKey: MZAPQJSUWNFJNE-CNEOBQFESA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 485.71, ALogP 6.24, HBA 5, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC(C)(C)C)cc1
InChIKey: SILRUCMXYIKULW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 318.89 nM (pChEMBL 6.5)
Descriptors: MW 406.46, ALogP 3.43, HBA 6, HBD 3, PSA 130.44, QED 0.51
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(Cc4cccc(C)c4F)c3)[nH]c2n(CCC)c1=O
InChIKey: OPFGSHJNMXTVDA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.48, ALogP 3.07, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: PTIXDWKOEDXQSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 488.51, ALogP 4.13, HBA 7, HBD 1, PSA 90.5, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: QKFIBTRJEFARQH-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: TYUNJJSHOCWVMW-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 626.55, ALogP 6.25, HBA 7, HBD 2, PSA 123.42, QED 0.2
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(CC)o1
InChIKey: QFXNURNWJUSIOB-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 510.51, ALogP 4.13, HBA 7, HBD 2, PSA 123.42, QED 0.46
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-IFTQAFPYSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@@H](O)[C@@H](C(=O)OC)[C@H](CC)N1Cc1ccccc1
InChIKey: QHOWTIFZDFDLPJ-RTYZTCJOSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.68, ALogP 6.19, HBA 5, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: GHTUFXSMIMCXKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 440.57, ALogP 4.3, HBA 6, HBD 3, PSA 130.44, QED 0.27
Compound (SMILES): O=C([C@@H]1CN[C@H](C(=O)N2CCCC2)C1)N1Cc2ccccc2C1
InChIKey: XPBPXSHSZZUSRN-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.4, ALogP 1.13, HBA 3, HBD 1, PSA 52.65, QED 0.89
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
InChIKey: DHFUVVTYPXJZAP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.64, ALogP 5.18, HBA 3, HBD 1, PSA 35.58, QED 0.45
Compound (SMILES): Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=O)NC(C)(C)C
InChIKey: NHHSZFFUNUCPFW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 56.89 nM (pChEMBL 7.25)
Descriptors: MW 420.49, ALogP 3.74, HBA 6, HBD 3, PSA 130.44, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccccc2F)CNC/C1=C\c1ccccc1F
InChIKey: NIVYQYSNRUIFIF-KAVGSWPWSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) by FRET-based Z'-LYTE assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 311.33, ALogP 3.6, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(OC)o1
InChIKey: YODJPZCMOLJXNN-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.49, ALogP 3.58, HBA 8, HBD 2, PSA 132.65, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-HRDYMLBCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): C[C@H]1C[C@H]2CNC[C@H]2N1c1nccc(C(F)(F)F)n1
InChIKey: BHZWUADTFGRRTH-XHNCKOQMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 272.27, ALogP 1.68, HBA 4, HBD 1, PSA 41.05, QED 0.84
Compound (SMILES): FC(F)(F)c1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: ZEFKXSVTCBAESN-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 256.27, ALogP 2.5, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3n2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: UNYJVWZXEKKEFY-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.48, ALogP 1.47, HBA 6, HBD 1, PSA 96.83, QED 0.67
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1
InChIKey: AHACAAIJLXKRGT-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.42, ALogP 0.95, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccnc2)sc2c1CCCC2
InChIKey: VPZYTLSYUXWBNC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2
InChIKey: XMBOYYSWFRJUQR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3451 nM (pChEMBL 5.460000038146973)
Descriptors: MW 301.37, ALogP 2.37, HBA 4, HBD 2, PSA 85.08, QED 0.91
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1
InChIKey: YOCQLGXBNLZHFA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.32, ALogP 6.04, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccs2)o1
InChIKey: OIKRJCDAWZOUQV-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 564.59, ALogP 5.3, HBA 8, HBD 2, PSA 123.42, QED 0.32
Compound (SMILES): Clc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: MEHULQRIVRWVSD-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 222.72, ALogP 2.14, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Fc1cccc(N2CC[C@H]3CNC[C@H]32)c1
InChIKey: JSBFVPCJAHEFGS-JOYOIKCWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 206.26, ALogP 1.62, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): FC(F)(F)c1cccc([C@H]2CC[C@H]3CNC[C@H]32)c1
InChIKey: SFVFRPBFBCBTST-CYZMBNFOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Induction of 5HT2A receptor mediated increase in intracellular calcium concentration in CHO cells
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 255.28, ALogP 3.42, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Cc1nc2ccc(-c3ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N4CC[C@H](F)C4)cc3)cn2n1.O=C(O)C(F)(F)F
InChIKey: FHNSJPBSQRUIHY-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)N2CCCCC2)cc1
InChIKey: ZRZPADJCBAXTCO-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 64.81 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.48, ALogP 3.53, HBA 6, HBD 2, PSA 121.65, QED 0.57
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: MDITZAGGLWOQIT-QEXYDYNRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.48, ALogP 1.12, HBA 5, HBD 1, PSA 88.64, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: HZVNKGUULBQQTM-DTXPUJKBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P23724
Assay: Inhibition of post acid activity of yeast 20S proteasome
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 647.85, ALogP 5.48, HBA 6, HBD 6, PSA 182.13, QED 0.07
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc([C@@H]4CC[C@@H](CCC(=O)O)N4)cc3)no2)cc1
InChIKey: QEBXXPLHWMZIKW-VXKWHMMOSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.53, ALogP 5.26, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)N1
InChIKey: LTSLZRLZTPLAGI-XZOQPEGZSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.54, ALogP 5.72, HBA 5, HBD 2, PSA 88.25, QED 0.52
Compound (SMILES): Cc1c(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc2ncnn12.O=C(O)C(F)(F)F
InChIKey: SIPQUNGTZISIHJ-KXGBIOHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: ZSSCFBDEVDZJNE-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.51, ALogP 4.07, HBA 7, HBD 2, PSA 127.33, QED 0.44
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N
InChIKey: UIRLFLOVKAOFEX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki > 8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 434.47, ALogP 1.54, HBA 9, HBD 2, PSA 153.63, QED 0.63
Compound (SMILES): O=C(O)C[C@@H]1CC[C@H](c2ccc(-c3noc(-c4ccc(C5CCCC5)cc4F)n3)cc2)N1
InChIKey: NFEFCBPHVVPEHI-SIKLNZKXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from S1P3 expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.5, ALogP 5.47, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1
InChIKey: ZXEYXJKZEQUHBP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 50.04 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.49, ALogP 3.82, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C[C@H](C(=O)NCCc2ccccc2)[C@H]2C(=O)C(C(=O)OC)=C(CCCCCCCCCCCCCCCC)[C@H]2[C@H]1C(=O)OC
InChIKey: VVCJRTMMELXQLE-KTXPOFAQSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 846.29, ALogP 13.72, HBA 6, HBD 1, PSA 98.77, QED 0.03
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(N(C)C)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XRIMMJTYAWYVEL-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 507.59, ALogP 4, HBA 8, HBD 2, PSA 130.57, QED 0.39
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: JFRKHSHRRULFQC-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 548.52, ALogP 4.83, HBA 8, HBD 2, PSA 136.56, QED 0.34
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)OC(C)(C)C)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: CMCVBOBNUPQRNQ-HNNXBMFYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.53, ALogP 4.02, HBA 8, HBD 2, PSA 136.56, QED 0.56
Compound (SMILES): CCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: ACMVNXRJVDQYIR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 81.22 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.54, ALogP 3.91, HBA 6, HBD 3, PSA 130.44, QED 0.3
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnn(CCc4ccccc4)c3)[nH]c2n(CCC)c1=O
InChIKey: KIQOQKNHDYBUDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.49, ALogP 2.81, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIKey: QTCFYQHZJIIHBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 395.42, ALogP 2.53, HBA 7, HBD 1, PSA 102.53, QED 0.51
Compound (SMILES): COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1
InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N
Target: ATP-diphosphohydrolase 1 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q7YTA4
Assay: Inhibition of Schistosoma mansoni ATPDase1 preincubated for 30 mins followed by addition of ATP/ADP by spectrophotometric method
Measurement: IC50 = 23540 nM (pChEMBL 4.630000114440918)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): COc1cc(O)c(C(=O)[C@@H]2[C@H](CC=C(C)C)C(C)=CC[C@H]2c2ccccc2)c(O)c1
InChIKey: LYDZCXVWCFJAKQ-ZFGGDYGUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of dengue2 virus NS3 protease
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.52, ALogP 6.01, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(C(C)(C)C)o1
InChIKey: IWXHPRDVQOTEBD-SFHVURJKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 538.57, ALogP 4.87, HBA 7, HBD 2, PSA 123.42, QED 0.44
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2cccc(OC)c2)o1
InChIKey: KMWOJLFOMSGXPY-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NCc2ccccc2)cc1
InChIKey: YWXGCJWOIADHPX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 64.47 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.48, ALogP 3.83, HBA 6, HBD 3, PSA 130.44, QED 0.38
Compound (SMILES): Clc1cccc(-c2nnnn2Cc2ccccc2)c1Cl
InChIKey: LLHYVOKTJUIONG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 305.17, ALogP 3.7, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cnn(-c3ccccc3)c2)C1
InChIKey: UOKGFRGTMUWXQL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 315.42, ALogP 4.16, HBA 3, HBD 0, PSA 21.06, QED 0.72
Compound (SMILES): c1ccc(N2CCN(Cc3ccc(-n4cccn4)cc3)CC2)cc1
InChIKey: PKQSDHHTBMYENT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCCCC/N=C(S)/N=C1/C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1
InChIKey: WMUDXJRYJFJINT-NVXMSLNZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Functional bioactivity against mu opioid receptor in guinea-pig ileum
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1046.22
Compound (SMILES): CC(C)Cn1c(=O)c2nc(-c3cnn(Cc4ccccc4)c3)[nH]c2n(CC(C)C)c1=O
InChIKey: RGGJMTLJEXSCMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2a receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.52, ALogP 3.11, HBA 7, HBD 1, PSA 90.5, QED 0.5
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1
InChIKey: HRRDDUUHRLZHKI-ULQDDVLXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.41, ALogP 1.02, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): CC1(C)N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1
InChIKey: QEYHDPDDWVGRLP-KSZLIROESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.46, ALogP 1.8, HBA 4, HBD 1, PSA 76.44, QED 0.87
Compound (SMILES): C1=C(c2ccccc2)CCN(Cc2cn(-c3ccccc3)nn2)C1
InChIKey: VEDCYFFCKNISSG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 316.41, ALogP 3.56, HBA 4, HBD 0, PSA 33.95, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3c4ccc(c3o2)CCc2ccc(cc2)CC4)CC1
InChIKey: FNHANZYICZUWQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 537.7, ALogP 5.66, HBA 5, HBD 1, PSA 57.95, QED 0.29
Compound (SMILES): CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1Cl
InChIKey: JUKUQWGWZSESAV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CaMK4
Measurement: Ki > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 443.91, ALogP 2.32, HBA 8, HBD 2, PSA 129.84, QED 0.64
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccn4)c3)CC2)cc1
InChIKey: WDZRVYQTJKWKOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 319.41, ALogP 2.59, HBA 5, HBD 0, PSA 37.19, QED 0.74
Compound (SMILES): CCOc1nc(NC(=O)Cc2ccccc2)cc(N)c1C#N
InChIKey: MPULMLDKNWNYOT-UHFFFAOYSA-N
Target: Small ribosomal subunit protein eS27 (SINGLE PROTEIN), Homo sapiens
UniProt: P42677
Assay: Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.33, ALogP 2.12, HBA 5, HBD 2, PSA 101.03, QED 0.88
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1
InChIKey: YCXRBCHEOFVYEN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease after 60 mins by FRET assay
Measurement: IC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: IDPWSIWQGCMVFU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 600.71 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.49, ALogP 4.02, HBA 6, HBD 2, PSA 127.64, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(Cc2cnn(-c3ccccn3)c2)CC1
InChIKey: BVXSVALQOFIYSP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.44, ALogP 2.6, HBA 6, HBD 0, PSA 46.42, QED 0.71
Compound (SMILES): c1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: PMMMMZICRVMUKQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine striatum
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.42, ALogP 3.19, HBA 4, HBD 0, PSA 24.3, QED 0.74
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: ZYIMILUMMMUVLQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.38, ALogP 2.98, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1
InChIKey: LYLQJTSHZYGWBO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC(=O)/C=C1\[C@H](O)[C@@H](C(=O)OC)[C@H](c2ccccc2)N1CCc1c[nH]c2ccccc12
InChIKey: AUMYBBQQNISSFF-TWKZVLNDSA-N
Target: DNA nucleotidylexotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04053
Assay: Inhibition of human TdT
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 572.79, ALogP 7.68, HBA 5, HBD 2, PSA 82.63, QED 0.1
Compound (SMILES): COc1cc(S(C)(=O)=O)c(OC)cc1CC(=O)Nc1cc(N)c(C#N)c(OC(C)C)n1
InChIKey: CSDDCHPGQGWRLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.5, ALogP 1.92, HBA 9, HBD 2, PSA 153.63, QED 0.62
Compound (SMILES): Cc1cc(-c2ccc([C@H](C(=O)N(C)C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cn2ncnc12.O=C(O)C(F)(F)F
InChIKey: XITPHNDEVFYVCC-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.51, ALogP 1.77, HBA 6, HBD 1, PSA 96.83, QED 0.66
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(C)cc1
InChIKey: JATWQUFMAQBWNP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Activity at TPalpha (short isoform) receptor expressed in HEK293 cells assessed as ability to antagonize U46619-mediated calcium ion mobilization
Measurement: IC50 = 558.04 nM (pChEMBL 6.25)
Descriptors: MW 407.45, ALogP 3.48, HBA 6, HBD 2, PSA 127.64, QED 0.39
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn(-c4ccccc4)c3)CC2)cc1
InChIKey: VRWKFSXVIDXVMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2(long) receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): CCC[C@H](NC(=O)C1(NC(=O)c2ccc(OC(F)(F)F)cc2)CCCCC1)C(=O)c1nnc(-c2ccc(OC)cc2)o1
InChIKey: RSSVJSZGQYSYNQ-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 588.58, ALogP 5.24, HBA 8, HBD 2, PSA 132.65, QED 0.29
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: QAHLFXYLXBBCPS-IZEXYCQBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.8, ALogP 4.12, HBA 7, HBD 4, PSA 151.06, QED 0.14
Compound (SMILES): COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 in human Jurkat T cells pretreated with compound for 16 hrs followed by anti-CD3 stimulation by ELISA analysis
Measurement: EC50 = 237.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 623.85, ALogP 5.69, HBA 8, HBD 2, PSA 103.87, QED 0.32
Compound (SMILES): CC(=O)NCC#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: OCTFOYVLLVCAJD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 330.41, ALogP 3.21, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1
InChIKey: LDQKDRLEMKIYMC-XMMPIXPASA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC1
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.63, ALogP 4.17, HBA 4, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
InChIKey: PQVCEZVKPWHTFF-QFIPXVFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 480.57, ALogP 3.71, HBA 8, HBD 2, PSA 129.57, QED 0.26
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnn(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBZQYCVJSLHSGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-n1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: GBWZWWMRUGIEDL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 391.43, ALogP 3.31, HBA 7, HBD 1, PSA 113.92, QED 0.66
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ncc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: RAOLAYXVJBCRAY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 390.44, ALogP 4.99, HBA 5, HBD 1, PSA 96.35, QED 0.61
Compound (SMILES): COC(=O)CC1CC(c2ccc(O)cc2)=NO1
InChIKey: AIXMJTYHQHQJLU-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 235.24, ALogP 1.45, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1cc(-c2ccc(OC(C)C)c(C#N)c2)cs1
InChIKey: ZRYFIFNRWJOQDZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1csc(-c2ccc(OC(C)C)c(C#N)c2)c1
InChIKey: WFLKTQXUFYJPRM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): CC(=O)NC(C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1)C1CC1
InChIKey: BWRFNKNUWCJMFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 370.47, ALogP 3.99, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): CCN(CC(C1CCCCC1)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2Cc3ccccc3N2)CC1)C(C)=O
InChIKey: XKRMRAGFVNZMRO-HVOJNWKLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of [125I]NDP-alpha-MSH binding to human MC4R transfected in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 622.25, ALogP 4.76, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): CC(C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)N(O)C(N)=O
InChIKey: MCMUCDFOFIZPSA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of ACC2
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.44, ALogP 4.24, HBA 6, HBD 2, PSA 97.91, QED 0.38
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: JSXUGDIEQPLAOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.43, ALogP 4.39, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)n1C
InChIKey: RDXPJZVVZBKUFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 4.13, HBA 6, HBD 1, PSA 101.03, QED 0.64
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1nc(-c2ccc(OC(C)C)c(C#N)c2)n[nH]1
InChIKey: NHBYPAOUTOGPSB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.44, ALogP 4.12, HBA 5, HBD 2, PSA 111.89, QED 0.63
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)s1
InChIKey: PYFCPUVKSLJFQH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 405.52, ALogP 6.07, HBA 4, HBD 1, PSA 70.32, QED 0.52
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1-c1ccc(-c2ccc(OC(C)C)c(C#N)c2)o1
InChIKey: MDBXXGRGDVRCCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor assessed as induction of [35S]GTP-gamma-S binding
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.45, ALogP 5.6, HBA 4, HBD 1, PSA 83.46, QED 0.57
Compound (SMILES): CNC(=O)NC(C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2)s1
InChIKey: ZUXJNGHRDCXWNM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC2 expressed in SF9 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 359.45, ALogP 3.39, HBA 5, HBD 2, PSA 72.48, QED 0.8
Compound (SMILES): CC(=O)N1CCc2ccc(OCCCN3CCCCC3)cc2CC1
InChIKey: GECAJSXILIIQAM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned H3 receptor
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 330.47, ALogP 2.89, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CCC(=O)O)cc3C)no2)nc1
InChIKey: SEGKEJFCRFIMJL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at S1P3 receptor expressed in CHO cells measured as S1P-induced [35S]GTP-gamma-S uptake
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.47, HBA 5, HBD 1, PSA 89.11, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1Cl)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LTGPPWQSUYQXOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 399.89, ALogP 4.65, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COCCOCCN1C(=O)[C@H](c2ccc(Cl)cc2)N([C@H](C)c2ccc(Cl)cc2N)C(=O)c2cc(I)ccc21
InChIKey: RTYOJEHILRDOMQ-QUGAMOGWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53-Hdm2 interaction by FP assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 668.36, ALogP 6.13, HBA 5, HBD 1, PSA 85.1, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: LVQVVZGJHOKXKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: GDWBWUCRKAYOMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 383.44, ALogP 4.14, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: YMCDAGKBVRZKSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 390.46, ALogP 3.87, HBA 3, HBD 0, PSA 61.17, QED 0.78
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2ccccc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: XMDQSAJIVSKCKY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human IKr
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 491.6, ALogP 6.82, HBA 2, HBD 0, PSA 37.38, QED 0.3
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC1C3)C2
InChIKey: AUTFAIZVENWKKX-PIYFJZFMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.39, ALogP 1.56, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: LNZXFOJVAULXCD-VFWKQFFXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.42, ALogP 1.07, HBA 5, HBD 2, PSA 100.15, QED 0.81
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(Cl)cc4[nH]3)cc2c1
InChIKey: KIMDGYAOGPHBKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 324.77, ALogP 4.54, HBA 2, HBD 2, PSA 57.88, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(N)cc1Cl
InChIKey: OWYKAFABUYXQLE-JTQLQIEISA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV helicase
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 318.78, ALogP 1.47, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(C)cc2)CC1
InChIKey: YMFRPPUSWRHMPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5HT7 receptor by radioligand binding assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.58, ALogP 2.88, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: ZKICTBITKAPJOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CCCc1c(OCCCN(C)c2cccc(CC(=O)O)c2)ccc2c(C(F)(F)F)noc12
InChIKey: KNURBYIANGVDEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.46, ALogP 5.33, HBA 5, HBD 1, PSA 75.8, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)C(NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1
InChIKey: XQNARHBXPKVMJL-LROBGIAVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 605.57, ALogP 3.73, HBA 10, HBD 3, PSA 179.65, QED 0.2
Compound (SMILES): C#Cc1ncc(OC[C@@H](N)Cc2c[nH]c3ccccc23)cc1-c1ccc2cnccc2c1
InChIKey: KYCYRGUYNYCBAH-QFIPXVFZSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of PKC gamma at 5 uM ATP
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 418.5, ALogP 4.71, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1
InChIKey: JPMYFOBNRRGFNO-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of human IP6K2 using insP6 as substrate preincubated for 15 mins followed by substrate and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N#Cc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)c(Cl)c1
InChIKey: NEGWJHQAWQAHOF-YCPHGPKFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by tight-binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.83, ALogP 2.23, HBA 5, HBD 1, PSA 89.15, QED 0.89
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(Cl)c2)ccc2c(C(F)(F)F)noc12
InChIKey: JRJIJEXVKDFRTL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.9, ALogP 5.98, HBA 5, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(C(=O)O)c3ccccc23)N1
InChIKey: YWWWYGQQSBBBEZ-VCBZYWHSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by tight-binding assay
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 393.44, ALogP 2.55, HBA 5, HBD 2, PSA 102.66, QED 0.81
Compound (SMILES): COc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: GCBGMFFPAAZMON-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.42, ALogP 4.8, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(CC(=O)O)c(C(F)(F)F)c2)ccc2c(C(F)(F)F)noc12
InChIKey: XNZXFVFJRAJUDY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.45, ALogP 6.35, HBA 5, HBD 1, PSA 75.8, QED 0.25