lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PUQCDUHMRXQJAQ-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 776.36, ALogP 1.69, HBA 7, HBD 8, PSA 239.68, QED 0.04
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FMGXNNFWENCWMH-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 760.3, ALogP 1.96, HBA 7, HBD 8, PSA 248.91, QED 0.04
Compound (SMILES): CCC(=O)OC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FHXAUELZKMEZRN-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 788.31, ALogP 1.87, HBA 8, HBD 8, PSA 265.98, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BNEIQIMPYTWDKZ-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 746.27, ALogP 0.53, HBA 7, HBD 10, PSA 257.41, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)C(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VPNRVMBMPDIABM-KRCBVYEFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 759.27, ALogP 0.02, HBA 7, HBD 10, PSA 280.27, QED 0.03
Compound (SMILES): N#CCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: RPSOTMDLQLYDDJ-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 755.28, ALogP 1.45, HBA 7, HBD 9, PSA 260.97, QED 0.04
Compound (SMILES): NC(=O)CC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UALYLLNCUOTCCI-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 773.3, ALogP 0.2, HBA 7, HBD 9, PSA 282.77, QED 0.03
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C(F)(F)F)nc4Cl)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: YWKRGKNSXABVSP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 624.13, ALogP 5.18, HBA 8, HBD 1, PSA 79.21, QED 0.16
Compound (SMILES): C=C[C@@H]1OC(/C=C\C=C\c2ccccc2)=N[C@H]1CO
InChIKey: OMKGAAGLEHDNHH-ZUPSLANMSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory activity against matrix metalloprotease-12
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 255.32, ALogP 2.6, HBA 3, HBD 1, PSA 41.82, QED 0.65
Compound (SMILES): Nc1nc(NCCCN2CCN(c3ccccc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: ATLUGIZVRICDDK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.49, ALogP 1.99, HBA 10, HBD 2, PSA 113.64, QED 0.43
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)Nc1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GUVNNGAKCFLNBQ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 754.29, ALogP 3.13, HBA 7, HBD 9, PSA 233.25, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MEGNDEDUOKKAPH-BBACVFHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccnc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GQEMLAVOVURURZ-BBACVFHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccncc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HRTASKSWYMGUEF-BBACVFHCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 793.33, ALogP 2.25, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YHQGEUSAOKYJBE-BQYLNSIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 806.37, ALogP 2.78, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UKHDYLADDOWZDE-ZQWQDMLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 820.4, ALogP 3.17, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HHAVPEXIKLXKCJ-GTKRZRNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 834.42, ALogP 3.56, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: MBMKNEGOAUNGDW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 550.73, ALogP 3.6, HBA 9, HBD 1, PSA 92.1, QED 0.19
Compound (SMILES): C=C[C@@H]1OC(c2ccc(C)cc2)=N[C@H]1S
InChIKey: SHTFVFWWLRULMZ-JQWIXIFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against matrix metalloprotease-9
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 219.31, ALogP 2.58, HBA 3, HBD 1, PSA 21.59, QED 0.6
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12
InChIKey: NJQVZARFMYPNOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltoside as detergent. Ligands were prepared over a five-fold concentration series and injected in either a multi- or a single-cycle format depending on the kinetic parameters of the ligand. The actual concentrations as well as contact and dissociation times varied between the ligands depended on the kinetics and affinity of the interaction. The data were fitted to a 1:1 interaction model using the kinetics evaluation software from Biacore. A minimum of three measurements were recorded for each interaction.
Measurement: Kd = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 441.45, ALogP 1.87, HBA 10, HBD 2, PSA 113.64, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CNC=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UHBVZDUIWRPWFM-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 773.3, ALogP 0.28, HBA 7, HBD 10, PSA 266.28, QED 0.02
Compound (SMILES): CNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ACTPUDHTSAXOLZ-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 745.29, ALogP 1.14, HBA 6, HBD 9, PSA 251.71, QED 0.04
Compound (SMILES): CN(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FUWKSSQMNWEROC-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 759.31, ALogP 1.48, HBA 6, HBD 8, PSA 242.92, QED 0.04
Compound (SMILES): C=CCNC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VRCDKEVSYZWTDF-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 771.32, ALogP 1.91, HBA 6, HBD 10, PSA 249.21, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HWAZMIAWRKMLMG-ZYADHFCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 792.34, ALogP 2.85, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1cccs1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SVKCUBCWYZMHSZ-YRCZKMHPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 798.37, ALogP 2.91, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)c1ccsc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IXRGJOJDSANGGJ-CUPIEXAXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 798.37, ALogP 2.91, HBA 7, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1cccc(-c2cccs2)c1
InChIKey: XNRNDZGXNRPGOC-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from human Dopamine receptor D2S stably transfected in GH4C1 (rat pituitary) cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 362.5, ALogP 4.42, HBA 3, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(Cl)nc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: HFITWARNAYIQQC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 542.11, ALogP 4.29, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ROQOLFFCHJZFOW-KRCBVYEFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity against human Melanocortin 1 receptor
Measurement: EC50 = 2157 nM (pChEMBL 5.670000076293945)
Descriptors: MW 820.29, ALogP 1.86, HBA 7, HBD 9, PSA 254.25, QED 0.04
Compound (SMILES): COP(=O)(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC
InChIKey: FRLWNJNLNAJEOE-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 796.27, ALogP 2.2, HBA 8, HBD 8, PSA 258.14, QED 0.03
Compound (SMILES): COP(=S)(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC
InChIKey: UMFZZXJGUKSSJC-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 812.33, ALogP 2.32, HBA 8, HBD 8, PSA 241.07, QED 0.03
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccn5)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: JLJLHTHYQPNRLZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 583.76, ALogP 5.3, HBA 8, HBD 1, PSA 79.21, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SBGDEADNNXQBAR-YKKXUYLKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 848.45, ALogP 3.95, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCCC(=O)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FGMYPLANDWCIJC-GTKRZRNESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 862.43, ALogP 3.59, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YLVLORFREQVCRR-ZQWQDMLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 866.39, ALogP 3.34, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)CCC(=O)c1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JMYFAHGOQLWURN-ZQWQDMLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 884.38, ALogP 3.48, HBA 7, HBD 9, PSA 254.25, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: TWDFHSVNGCHVCF-BQYLNSIHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 822.37, ALogP 2.62, HBA 7, HBD 9, PSA 246.41, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XZLZWFITKUILCL-ZYADHFCISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 807.36, ALogP 3.24, HBA 6, HBD 10, PSA 249.21, QED 0.03
Compound (SMILES): CS(=O)(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KVHFKBGMAZEGMM-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human Melanocortin 4 receptor
Measurement: EC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 766.33, ALogP 0.76, HBA 7, HBD 8, PSA 256.75, QED 0.04
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: BGFKWWVJYJAFCM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 549.75, ALogP 4.2, HBA 8, HBD 1, PSA 79.21, QED 0.18
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: OPERODSHFKUEFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 564.71, ALogP 3.84, HBA 9, HBD 1, PSA 84.78, QED 0.25
Compound (SMILES): COc1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: DCMOVMXTFVOSNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: SSOGKSFNCMYOPA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55-R158K mutant RNA polymerase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 238.22, ALogP 1.31, HBA 6, HBD 3, PSA 103.54, QED 0.73
Compound (SMILES): CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: DKCOTCJUXKLWCS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity against Adenosine A2a receptor determined using [3H]ZM-241385 as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.47, ALogP 1.9, HBA 10, HBD 1, PSA 104.85, QED 0.47
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(Cl)cc1
InChIKey: FSHOAPBVJOOOBU-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 422.93, ALogP 6.14, HBA 3, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccc(-c5ccccc5)nc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: GZOKZUCSSHDAKL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: In vitro inhibition of Platelet derived growth factor receptor beta autophosphorylation in MG-63 cells with 45% human plasma
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 597.79, ALogP 5.69, HBA 8, HBD 1, PSA 79.21, QED 0.11
Compound (SMILES): O=C(O)c1nc(-c2ccccc2)nc(O)c1O
InChIKey: ZCILTNACHNCSCB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration required to inhibit HCV RNA dependent RNA polymerase Nonstructural protein 5B in the presence of Mn2+ is determined
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 232.19, ALogP 1.25, HBA 5, HBD 3, PSA 103.54, QED 0.72
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccc(C)o4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: OAPAVRKVRIDCGV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 538.72, ALogP 4.4, HBA 8, HBD 1, PSA 79.46, QED 0.19
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCCc2ccccc2)cc1
InChIKey: JLYOJYCKWIZTAQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.47, ALogP 4.89, HBA 4, HBD 1, PSA 68.53, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\c4ccncc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: QLHXHYVKFSCNHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 521.69, ALogP 4.03, HBA 8, HBD 1, PSA 79.21, QED 0.21
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2ccccc2)cc1
InChIKey: LTDTVIVWGGLMSW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Inhibitory concentration required to reverse the dopamine inhibition of forskolin-stimulated adenyl cyclase activity in CHO cells stably expressing hD4 receptor
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.47, ALogP 4.36, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCCOc1ccc(C(=O)n2c(C)cc3c(CC(=O)O)cccc32)cc1
InChIKey: HSIPEEIFZHZSBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.43, ALogP 4.44, HBA 4, HBD 1, PSA 68.53, QED 0.63
Compound (SMILES): Cc1cc2c(CC(=O)O)cccc2n1C(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: KBGBVBBZGMDNAA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Ability to inhibit the binding of [3H]PGD-2 radioligand to membranes of CHO cells stably expressing mouse Prostaglandin E receptor EP3
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.45, ALogP 4.84, HBA 4, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4ccco4)CC3)ncnc2cc1OCCN1CCCC1
InChIKey: QDNGKAIMLVVUPN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.64, ALogP 3.31, HBA 8, HBD 1, PSA 79.46, QED 0.29
Compound (SMILES): Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIKey: LFRLPQNSZFWXSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat cerebral cortex was determined using [3H]DPCPX as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 440.46, ALogP 2.48, HBA 9, HBD 2, PSA 100.75, QED 0.47
Compound (SMILES): COc1cc2c(N3CCN(/C(S)=N\Cc4cnc(C)cn4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: NGRDEBKWNZBWPC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet derived growth factor receptor beta autophosphorylation in CHO cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 536.71, ALogP 3.21, HBA 9, HBD 1, PSA 92.1, QED 0.26
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CNCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZSITWYGPKGRMKP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 447.54, ALogP 5.03, HBA 6, HBD 1, PSA 86.66, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCN(C)C
InChIKey: JWPBTOBINHJMIW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.91, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCOCC1
InChIKey: KCKIWWYHRZPHRB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.59, ALogP 4.58, HBA 6, HBD 3, PSA 101.16, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc2ccccc2c1
InChIKey: MBOPYKZQVGYOJO-CLYCCHKQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.55, ALogP 6.64, HBA 3, HBD 1, PSA 38.05, QED 0.39
Compound (SMILES): COC(=O)c1nc(-c2cccs2)nc(O)c1O
InChIKey: QAIMSDCSXBBWEK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of FEN1 (unknown origin)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 252.25, ALogP 1.4, HBA 7, HBD 2, PSA 92.54, QED 0.78
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1
InChIKey: JRJRLAHKHIKIEQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.58, ALogP 5.29, HBA 6, HBD 0, PSA 94.94, QED 0.32
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: NIBQFPHLKYOWJP-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 454.93, ALogP 2.33, HBA 6, HBD 3, PSA 116.17, QED 0.46
Compound (SMILES): C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
InChIKey: PFAGPIFFRLDBRN-PWJXVEHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition against U2OS cells expressing rat Glucocorticoid receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.44, ALogP 2.42, HBA 4, HBD 3, PSA 94.83, QED 0.65
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1cccc(O)c1
InChIKey: WPGYOKXMAPXGPW-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1C(=O)NCCCN(C)C
InChIKey: RTCLEASSPZLXDN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.54, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Oc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: LWTKYSUTMDBJSO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.62, ALogP 5.74, HBA 5, HBD 3, PSA 91.93, QED 0.31
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: LOJYBMUXZXMFRE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-IDERCBEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: YXDOSSZMBSTXNU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.45, ALogP 4.3, HBA 4, HBD 3, PSA 82.7, QED 0.55
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: DGTSSSGHGKXRIS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 461.57, ALogP 5.37, HBA 6, HBD 0, PSA 77.87, QED 0.33
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: NUJXPVZUWBELDZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.5, ALogP 5.07, HBA 6, HBD 0, PSA 83.86, QED 0.39
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)Cc1ccccc1
InChIKey: SRRJVOMFCQWCTJ-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.51, ALogP 5.36, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1OC
InChIKey: CYQHDGVGYUKXFU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.48, ALogP 4.31, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): C=CCS[S+]([O-])CC=C
InChIKey: JDLKFOPOAOFWQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Activation of rat TRPV1 channel
Measurement: EC50 = 51220 nM (pChEMBL 4.289999961853027)
Descriptors: MW 162.28, ALogP 1.76, HBA 2, HBD 0, PSA 23.06, QED 0.35
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)S(C)(=O)=O)c1
InChIKey: BMKLSRFMQGRZMC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.63, ALogP 4.7, HBA 7, HBD 0, PSA 112.01, QED 0.3
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(Cl)c2)cc1
InChIKey: JQBCZQXINWOHEL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 438.92, ALogP 5.71, HBA 5, HBD 0, PSA 74.63, QED 0.37
Compound (SMILES): Cc1ccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc1
InChIKey: LFTDMBYAYYEBDL-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: MNDYYSFCBPGDHG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.48, ALogP 4.43, HBA 4, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): Cn1c(CNCc2cncn2Cc2ccc(C#N)cc2)c(-c2cccc(Cl)c2)cc(C#N)c1=O
InChIKey: VJUPKXCPCRCWRV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in H-Ras transformed NIH3T3 cells at 100 nM
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 468.95, ALogP 3.98, HBA 7, HBD 1, PSA 99.43, QED 0.44
Compound (SMILES): COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: ZGBJQRVUJIKBSE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.49, ALogP 4.44, HBA 6, HBD 1, PSA 94.86, QED 0.46
Compound (SMILES): CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: GRKGCIUUSLKRTB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.53, ALogP 5.46, HBA 6, HBD 0, PSA 83.86, QED 0.34
Compound (SMILES): CCCCCCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: MIYXVMFFDAWEGG-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 424.6, ALogP 6.87, HBA 3, HBD 1, PSA 38.05, QED 0.45
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: QWMKDONQFULFHL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.56, ALogP 5.34, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Nc3ccccc3)c2)ccc1C(=O)NCCCN1CCCCC1
InChIKey: NTZAIBPEXMVHAW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonistic activity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using IP3 assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.63, ALogP 5.69, HBA 5, HBD 4, PSA 94.73, QED 0.27
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCc2ccc3c(c2)OCO3)CC1
InChIKey: ZMXSCCKIRGCWFL-MXVIHJGJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inhibitory concentration against rat Growth hormone secretagogue receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.51, ALogP 6.55, HBA 6, HBD 1, PSA 76.83, QED 0.32
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)CCc1ccccc1
InChIKey: HEWIVYFAXYIWTQ-YZLRFICZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.54, ALogP 5.75, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
InChIKey: SRVLVBDYUWMIOB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 460.58, ALogP 6.36, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): O=C(O)CC(NC(=O)C1CCN(C(=O)CCCNC2=NCCN2)CC1)c1cccnc1
InChIKey: ODBUGWRTYJJAGU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human vitronectin binding to immobilized Alpha v beta-3
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 430.51, ALogP 0.28, HBA 7, HBD 4, PSA 136.02, QED 0.41
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
InChIKey: KZSBNUBNJHIROE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.52, ALogP 4.83, HBA 6, HBD 1, PSA 94.86, QED 0.42
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccccc3F)cc2)[C@H]1C(=O)NO
InChIKey: DIHHYKCLOAQWIB-AZUAARDMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human mononuclear cells assessed as inhibition of LPS-induced TNF-alpha production measured after 4 hrs in presence of LPS by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 438.48, ALogP 1.81, HBA 6, HBD 3, PSA 116.17, QED 0.47
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2cccc(OC(F)(F)F)c2)cc1
InChIKey: IGCOPNHCHHWZNH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): CCCCC(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GYRHSGNAVIFNKG-FQXDTITESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.5, ALogP 5.31, HBA 3, HBD 1, PSA 38.05, QED 0.78
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: KUCIXFHIZYSMOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into recombinant Ras CVIM by human Farnesyltransferase
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 488.47, ALogP 5.96, HBA 6, HBD 0, PSA 83.86, QED 0.31
Compound (SMILES): COc1cccc(C(O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)c1
InChIKey: RWKQYBICTNWKIC-XWYQMZBESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.51, ALogP 5.5, HBA 4, HBD 1, PSA 47.28, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
InChIKey: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Reduced farnesylation in H-Ras NIH3T3 cells
Measurement: EC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 448.48, ALogP 4.79, HBA 7, HBD 0, PSA 93.09, QED 0.4
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(O)cc1
InChIKey: GEEIYAPDFSGWDJ-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.49, ALogP 5.2, HBA 4, HBD 2, PSA 58.28, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: BDHRZQVWBCYFMN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity against human Melanin-concentrating hormone receptor 1 stably transfected CHO cells was determined using scintillation proximity assay (SPA)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.58, ALogP 5.2, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): Cc1ncc(C(CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: LIFIBSDQAZPDID-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human Biotinylated Fg binding to immobilized Alpha II beta-3
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 451.57, ALogP 3.36, HBA 6, HBD 2, PSA 108.31, QED 0.63
Compound (SMILES): CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(Cl)cc2)c1
InChIKey: UDIURFLMOKWDOM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.96, ALogP 6.24, HBA 5, HBD 0, PSA 60.07, QED 0.3
Compound (SMILES): N#Cc1ccc(OCc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)nc1
InChIKey: UTHUXMFOXAKPJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.49, ALogP 5.47, HBA 6, HBD 0, PSA 87.52, QED 0.35
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2C(O)c1ccc(C(F)(F)F)cc1
InChIKey: IXHMDDYKLDICMG-KIDMSAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expressing rat glucocorticoid receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 456.48, ALogP 6.51, HBA 3, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: LAKDRQOGCMXZBD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Binding affinity against human Melanin-concentrating hormone receptor 2 stably transfected CHO cells was determined using [125I]MCH as radioligand
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 549.68, ALogP 5.67, HBA 5, HBD 3, PSA 85.94, QED 0.24
Compound (SMILES): N#Cc1ccc(Cn2cncc2COc2ccc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: IHOOEJUNONOSPR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras transformed NIH-3T3-cell proliferation
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 440.51, ALogP 6.07, HBA 5, HBD 0, PSA 74.63, QED 0.32
Compound (SMILES): [N-]=[N+]=N
InChIKey: JUINSXZKUKVTMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant of anion against human carbonic anhydrase isozyme hCA IX
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 43.03, ALogP 0.88, HBA 1, HBD 1, PSA 60.25, QED 0.24
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12)Nc1ccncc1
InChIKey: KTMXBAQZQLHSIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.89, ALogP 5.31, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CNc1nc(NC)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: RGVNABACFYOFKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 337.41, ALogP 0.26, HBA 8, HBD 4, PSA 134.92, QED 0.56
Compound (SMILES): COc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OC)n1
InChIKey: KMJJYNROMMKXEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia coli BL21
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 311.32, ALogP 0.28, HBA 8, HBD 2, PSA 129.32, QED 0.81