lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(S)=N/N=C(\COc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: FIJYOQYJGIYCIK-XMHGGMMESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.26, ALogP 4.02, HBA 3, HBD 2, PSA 59.97, QED 0.37
Compound (SMILES): N/C(S)=N/N=C(\CCc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: VXWORSGAIFVSON-HMMYKYKNSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.29, ALogP 4.57, HBA 2, HBD 2, PSA 50.74, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory constant against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): CCCC/C(=N\NC(N)=S)c1ccc(Cl)c(Cl)c1
InChIKey: ZFWBXQAVLYJGIL-LFIBNONCSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 304.25, ALogP 3.72, HBA 2, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): N/C(S)=N/N=C(/c1ccc(Cl)c(Cl)c1)C1CCCCC1
InChIKey: HWVNPMGPQVXXSC-QGOAFFKASA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.28, ALogP 4.52, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): N/C(S)=N/N=C(\C=C\c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: YCDLIADNLQNFRV-NSHOPTMOSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 350.27, ALogP 4.66, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): N/C(S)=N/N=C(\Cc1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: NOWCNBDPTWLOJL-XMHGGMMESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.26, ALogP 4.18, HBA 2, HBD 2, PSA 50.74, QED 0.37
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: CLEXPFRKZBZIKK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 558.56, ALogP 5.12, HBA 8, HBD 1, PSA 110.99, QED 0.34
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 14000.1 nM (pChEMBL 4.849999904632568)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OVHHNUWVHOKUKE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.47, ALogP 6.16, HBA 5, HBD 0, PSA 74.63, QED 0.34
Compound (SMILES): CC(=O)N1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: WRKNSZOZSIBSSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.62, ALogP 5.22, HBA 8, HBD 0, PSA 111.07, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCN(CCO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JHAHVLKYSUDAAD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 601.63, ALogP 4.66, HBA 9, HBD 1, PSA 114.23, QED 0.29
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCOC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: ZYGWLFYJQXFHHX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.59, ALogP 6, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCC2CCCO2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: WISKOZINSNUMIP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 572.59, ALogP 6.14, HBA 8, HBD 1, PSA 108.78, QED 0.26
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCCc2ccccc2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OSUGBOGDUYJWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 592.63, ALogP 7.21, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(NCc2cccc(F)c2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: JGQUEDHUYFPAJX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 596.59, ALogP 7.3, HBA 7, HBD 1, PSA 99.55, QED 0.18
Compound (SMILES): Cn1cncc1C(OCc1ccc(C(F)(F)F)c(F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: LYWHAXRXIYZSRW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine kidney non-specific alkaline phosphatase using CDP-star chemiluminescent substrate assessed as change in luminescence by spectrophotometric method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Cn1cncc1C(OCc1ccc(F)c(C(F)(F)F)c1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BLJYZDNOIAHURN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 533.45, ALogP 7.44, HBA 4, HBD 0, PSA 50.84, QED 0.24
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cn1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: BOUONYWLQUVBCX-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.46, ALogP 5.55, HBA 6, HBD 0, PSA 87.52, QED 0.37
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration towards human melanocortin-5 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): COC(=O)C1CC=CCC1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1
InChIKey: NQMORFTYVLNGOV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity against Human bradykinin receptor B1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 418.5, ALogP 4.08, HBA 6, HBD 2, PSA 104.11, QED 0.52
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc(Cl)c2Cl)c1
InChIKey: WDRQPZYKUXVXMT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.36, ALogP 6.44, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): Cc1cccc(-c2cc(C(OCc3ccc(C#N)cc3)c3cncn3C)ccc2C#N)c1C
InChIKey: MHNLZNAHRFCLMU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.53, ALogP 5.75, HBA 5, HBD 0, PSA 74.63, QED 0.39
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCOCC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: GOOQFFQBALUPAI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 558.56, ALogP 5.39, HBA 8, HBD 0, PSA 99.99, QED 0.3
Compound (SMILES): CN1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)CC1
InChIKey: IGAKJJAQQCFWMA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 571.61, ALogP 5.3, HBA 8, HBD 0, PSA 94, QED 0.3
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2CO)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: MPFBNFPGALIGPP-OEXUWWALSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.3
Compound (SMILES): C/C=C/c1ccc(O)c(-c2cc(/C=C/C)ccc2O)c1
InChIKey: VLRNWUFGTCSJDO-GGWOSOGESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from recombinant human CB2 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3140 nM (pChEMBL 5.5)
Descriptors: MW 266.34, ALogP 4.83, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCCC(O)C2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: AAWKUFHCCMHBMW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 572.59, ALogP 5.51, HBA 8, HBD 1, PSA 110.99, QED 0.31
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC[C@@H]2C(=O)O)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: OMLUKPKZEVJCTG-HSLSYKTRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 586.57, ALogP 5.6, HBA 8, HBD 1, PSA 128.06, QED 0.28
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)c(N2CCC(CO)CC2)n1)c1ccc(C#N)c(-c2ccccc2C(F)(F)F)c1
InChIKey: HOXZKLJQMVOWCB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 586.62, ALogP 5.76, HBA 8, HBD 1, PSA 110.99, QED 0.28
Compound (SMILES): CC(=O)NC1CCN(c2nc(COC(c3ccc(C#N)c(-c4ccccc4C(F)(F)F)c3)c3cncn3C)ccc2C#N)C1
InChIKey: BNHGUWSAFIQWGI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Effective concentration against H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 599.62, ALogP 5.27, HBA 8, HBD 1, PSA 119.86, QED 0.29
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: UGLIOSUKEZPTCF-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 2.07, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCN(C(=O)Cc1ccc(S(=O)(=O)N(C)C)cc1)C1CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: MQFKIDUREUWWAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory concentration against human 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.77, ALogP 5.01, HBA 4, HBD 0, PSA 60.93, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
InChIKey: AWUASRQQAQTHGV-ULNHQPMUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 377.36, ALogP 1.88, HBA 5, HBD 0, PSA 100.83, QED 0.34
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O
InChIKey: LKOJGSWUMISDOF-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1
InChIKey: SRWVIUSCTTYZOM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human factor Xa
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 537.65, ALogP 4.73, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: QISGVPCJJWFECQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 515.64, ALogP 6.49, HBA 5, HBD 3, PSA 96.79, QED 0.17
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.O=C(O)C(F)(F)F
InChIKey: YWNOODZEZGUOTR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 516.58, ALogP 5.89, HBA 4, HBD 4, PSA 112.58, QED 0.16
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: DGHKJGUWJOJKFB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 530.66, ALogP 6.07, HBA 6, HBD 4, PSA 122.81, QED 0.11
Compound (SMILES): O=c1[nH]c2cccc(Cl)c2c(=O)n1O
InChIKey: WOBAHOOLQNKVID-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Enzymatic Assay: Fluorogenic biochemical assays used recombinant full-length FEN-1 or catalytic domains of Exo1, XPG or GEN1 and 200 nM of a DNA substrate (formed by annealing three oligonucleotidesquencher (5′-CAC GTT GAC TAC CGC TCA ATC CTG ACG AAC ACA TC-BHQ2), flap (5′-TAMRA-GA TGT CAA GCA GTC CTA ACT TTG AGG CAG AGT CCG C) and template (5′-GC GGA CTC TGC CTC AAG ACG GTA GTC AAC GTG-3′) (PMID: 21062821)) in 50 mM Tris pH 8.0, 10 mM MgCl2, 1 mM DTT, and 0.01% Tween-20. Inhibitors arrayed in dose response were added from DMSO stocks (using a V&P 384-pintool head) to the enzyme solution in low volume, black polystyrene 384-well plates (Corning #3677) 15 minutes prior to the addition of the DNA substrate. Reactions were allowed to proceed for 2-4 hours at 25° C. or 37° C. Fluorescence data (Excitation: 530 nm/10 nm bandwidth; Emission: 590 nm/20 nm bandwith) were measured with an Infinite M1000 plate reader (Tecan).
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 212.59, ALogP 0.58, HBA 4, HBD 2, PSA 75.09, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1csc2[nH]c(=O)n(O)c(=O)c12
InChIKey: VCPLNXWOFQOPTD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 198.2, ALogP 0.3, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: WPYJIKGWIPWUDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 513.61, ALogP 5.34, HBA 5, HBD 5, PSA 138.6, QED 0.11
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3cccc4ccccc34)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: PHOLFEXPAVULFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 565.7, ALogP 7.64, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MSWXRSMMCUDHBP-KUAIZNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 333.31, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C2=O)ccc1Br
InChIKey: UZDGOIDIOAIBMA-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 346.22, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): CCC(C(=O)Nc1ccc(-n2cnc3ccccc32)cc1)c1csc2ccc(C(=N)N)cc12.O=C(O)C(F)(F)F
InChIKey: HQGSRKIMHHXDKI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory constant against human purified Coagulation factor Xa (fXa)
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 453.57, ALogP 5.66, HBA 5, HBD 3, PSA 96.79, QED 0.23
Compound (SMILES): O=Nc1c(-c2c(O)[nH]c3ccc([N+](=O)[O-])cc23)[nH]c2ccccc12
InChIKey: GIMRHZPQMMMJKH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 322.28, ALogP 4.33, HBA 5, HBD 3, PSA 124.38, QED 0.29
Compound (SMILES): Cc1cc(N2C(=O)[C@@H]3C4C=CC([C@H](O)[C@@H]4O)[C@@H]3C2=O)ccc1Br
InChIKey: ISJHWYSOCHFPDL-QKLSTMGWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of mutant T877A Androgen receptor in human LNCaP cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 378.22, ALogP 1.4, HBA 4, HBD 2, PSA 77.84, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1
InChIKey: QCYILHRUVJCYSE-GOTSBHOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cell lines expressing cloned human Beta-2 adrenergic receptor
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 435.52, ALogP 3.26, HBA 5, HBD 5, PSA 102.85, QED 0.32
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: NJBXUUQCPXNLGW-UGAPCYDPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 322.19, ALogP 3.7, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): N=C(N)c1ccc2scc(C3(C(=O)Nc4ccc(-n5cnc6ccccc65)cc4)CC3)c2c1.O=C(O)C(F)(F)F
InChIKey: NLJDGQYFGPQHET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.56, ALogP 5.19, HBA 5, HBD 3, PSA 96.79, QED 0.25
Compound (SMILES): N=C(N)c1ccc2scc(C(CC(=O)Nc3ccc(-n4cnc5ccccc54)cc3)Cc3ccccc3)c2c1.O=C(O)C(F)(F)F
InChIKey: ZFXHFFYDDJTOFF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 529.67, ALogP 6.88, HBA 5, HBD 3, PSA 96.79, QED 0.15
Compound (SMILES): N=C(N)c1ccc2scc(C(Cc3ccccc3)C(=O)Nc3ccc(-n4cnc(-c5ccccc5)c4)cc3)c2c1.O=C(O)C(F)(F)F
InChIKey: OOMJFQIJKHXLQS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human thrombin
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 541.68, ALogP 7, HBA 5, HBD 3, PSA 96.79, QED 0.14
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KEOHVBVLJVUNLS-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: ZFUHXOBHXPPDRQ-RQRATOPWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 348.36, ALogP 3.45, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccnc3)nc12
InChIKey: ACLJKEBNZAPJKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 66290 nM (pChEMBL 4.179999828338623)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QCKPIKBKCZBMEY-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 321.3, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=C1[C@@H]2C3C=CC(CCC3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc12
InChIKey: DPIBWBIMTOFSKN-HHOBWZPDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.39, ALogP 3.84, HBA 4, HBD 0, PSA 80.52, QED 0.35
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3CCCC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: KZFJZNKZNIRSKS-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for mutant T877A Androgen receptor in human LNCaP cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.34, ALogP 4.02, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: IUORCUOWVWRBDQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.5, ALogP 4.98, HBA 6, HBD 1, PSA 83.45, QED 0.37
Compound (SMILES): NS(=O)(=O)N1CCN(C2CN(CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: OQXJUJDDCWHRLA-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: pA2 for NK2 receptor of Human bladder
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 544.55, ALogP 2.16, HBA 5, HBD 1, PSA 90.19, QED 0.54
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
InChIKey: XCVUGMYZFJHTQE-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.93, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CFJFKSKRLAYDHM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 406.48, ALogP 4.84, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PXPYSVWYMMGIEN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCCCC1
InChIKey: GUIGWNGIQKNZBN-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P79218
Assay: pA2 for NK2 receptor of rabbit pulmonary artery
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 508.53, ALogP 4.84, HBA 4, HBD 0, PSA 36.02, QED 0.53
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 2711 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: KNNHPJKYTMZLEP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 430.5, ALogP 5.33, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: ONPSUOOPYWPISK-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean inhibitory concentration against human peroxisome proliferator activated receptor alpha
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 434.49, ALogP 4.41, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: QTVFGQWILVTOFS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Mean effective concentration against human peroxisome proliferator activated receptor alpha
Measurement: EC50 = 2754 nM (pChEMBL 5.559999942779541)
Descriptors: MW 436.5, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CC(C)C1=NCCc2ccc([C@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C1CCCCC1
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.63, ALogP 6.5, HBA 2, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: FKODYULBKPINFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Antagonist activity at rat mGluR5 expressed in HEK293A cells assessed as glutamate-induced calcium flux preincubated for 140 sec before glutamate challenge by calcium fluorescence assay
Measurement: IC50 = 0.415 nM (pChEMBL 9.380000114440918)
Descriptors: MW 218.26, ALogP 2.66, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): N[S+]([O-])c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: FNOUIHYAHRADRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 369.86, ALogP 2.6, HBA 4, HBD 3, PSA 111.04, QED 0.61
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Br)c2c1
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 368.23, ALogP 4.14, HBA 2, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: RTPDDFLFZXREMW-BQYQJAHWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 3, PSA 87.68, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Br)c2c1
InChIKey: QHYGSRQJBXWIGI-VOTSOKGWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 351.25, ALogP 5.06, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(c3ccccc3)=NCC4)ccc2c1
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 415.54, ALogP 5.79, HBA 2, HBD 2, PSA 62.23, QED 0.32
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: DBALQCXJSKOKLW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of transcriptional activation by human estrogen receptor alpha
Measurement: IC50 = 19.82 nM (pChEMBL 7.699999809265137)
Descriptors: MW 471.65, ALogP 5.48, HBA 5, HBD 1, PSA 39.18, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: CZRSUKWCMUIVJO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity value against urokinase plasminogen activator
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.47, ALogP 4.93, HBA 4, HBD 3, PSA 87.68, QED 0.34
Compound (SMILES): O=C1CC[C@](CCN2CC(N3CCC(F)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CCC(F)(F)CC1
InChIKey: WNKRABSIBSPIHJ-HHHXNRCGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for Tachykinin 1 receptor of human IM9 cells 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.53, ALogP 6.19, HBA 3, HBD 0, PSA 26.79, QED 0.4
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Br)c2c1
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.27, ALogP 5.16, HBA 1, HBD 2, PSA 49.87, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 3, PSA 87.68, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C2CC2c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 344.46, ALogP 5.18, HBA 2, HBD 2, PSA 59.1, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 338.41, ALogP 5.55, HBA 2, HBD 2, PSA 63.01, QED 0.29
Compound (SMILES): CN(N)c1ccc(S(N)(=O)=O)cc1
InChIKey: XGAFGUJHKUYKIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 201.25, ALogP -0.36, HBA 4, HBD 2, PSA 89.42, QED 0.5
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SNBRGUXPTBDQMP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 510.06, ALogP 8.5, HBA 3, HBD 1, PSA 38.33, QED 0.23
Compound (SMILES): C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: MAHXPPTYZZUPIK-SALYICCVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: CZCMZYYRRYEIHW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.9, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: DOFJFNAZXDVIHD-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 546.11, ALogP 8.26, HBA 4, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XGDDIYHUJYWFFZ-NBPZMBJASA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 889, ALogP -4.42, HBA 15, HBD 13, PSA 347.94, QED 0.08
Compound (SMILES): OC(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: MRBWBFJXHIUJNQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.92, ALogP 7.31, HBA 4, HBD 1, PSA 42.35, QED 0.32
Compound (SMILES): Cc1ccc2c(-c3ccnc(Nc4cccc(C(F)(F)F)c4)n3)c(-c3ccc(F)cc3)nn2n1
InChIKey: TWQUOUJLNRGSRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18266
Assay: Effective concentration to increase glycogen deposition in rat skeletal muscle L6 myoblast cells
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 464.43, ALogP 6.06, HBA 6, HBD 1, PSA 68, QED 0.33
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: WYTFAQBIDABWBM-KOSHJBKYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 507.61, ALogP 4.01, HBA 6, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
InChIKey: YRAFBVUQILDIDH-VOTSOKGWSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1216 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.35, ALogP 4.29, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): OC(O)(c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)C(F)(F)F
InChIKey: JCCQFQOPADDTRS-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 491.92, ALogP 6.41, HBA 5, HBD 2, PSA 62.58, QED 0.31
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.59, ALogP 6.32, HBA 2, HBD 2, PSA 62.23, QED 0.38
Compound (SMILES): O=C(O)Cc1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: PNVFGVWWQZJNKR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 434.94, ALogP 6.94, HBA 3, HBD 1, PSA 46.53, QED 0.34
Compound (SMILES): N#CC(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: SXDFNJNZJPSKSR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 432.93, ALogP 6.27, HBA 5, HBD 1, PSA 66.14, QED 0.36
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-FDYVXIQZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)ccc2c1
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 286.38, ALogP 4.39, HBA 1, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC(NC(=O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1)c1cccnc1
InChIKey: RWAVNCKUPAIIMN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 525.07, ALogP 8.2, HBA 4, HBD 1, PSA 51.22, QED 0.22
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F
InChIKey: JDLIQIUDELHLFR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity for human glycogen synthase kinase 3 beta
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 364.36, ALogP 4.09, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: ONFDZOUFCUXZFV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity against human Prostanoid TP receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 421.91, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: VIPGFEANJITEBQ-PLYLYKGUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 576.15, ALogP 2.83, HBA 7, HBD 2, PSA 95.39, QED 0.43