lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OB(O)c1cccc(/N=N/c2c(O)cc(O)c3ccccc23)c1
InChIKey: JAULTIXRKQKBOH-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 308.1
Compound (SMILES): OB(O)c1cccc(/N=N/c2ccc(/N=N/c3c(O)ccc4ccccc34)cc2O)c1
InChIKey: RJBIHGZOBGHWNV-OWUYFMIJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 412.21
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C(C)C)C(C)C)C(=O)O)cc1
InChIKey: MMQQXXROQWAOCS-QFIPXVFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 483.68, ALogP 4.09, HBA 4, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)ccn2)cc1
InChIKey: CSOSUEZLFQTTOC-SCKSCLOGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC)ccn2)cc1
InChIKey: HVANCKKENVXQOH-KTLPGOAZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 646.81, ALogP 8.23, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCC(F)(F)F)ccn2)cc1
InChIKey: SPTAXSFFLMLIAF-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 700.78, ALogP 8.78, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCC)ccn2)cc1
InChIKey: ZLSDCXIMTHAOPK-DAQIJLTHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 660.83, ALogP 8.62, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OCCOC)ccn2)cc1
InChIKey: CSFMYMIHKKPMPF-NFYUYZAESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 676.83, ALogP 7.86, HBA 7, HBD 3, PSA 136.44, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: IXNPTKKSRPZDOX-RJPFEDOUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 660.83, ALogP 8.46, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1
InChIKey: IXNPTKKSRPZDOX-YHNXONRQSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 660.83, ALogP 8.46, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: NIZPHDRZMFQVLV-KBGVDSEZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 652.81, ALogP 8.99, HBA 5, HBD 3, PSA 117.98, QED 0.05
Compound (SMILES): CCCN(CCO)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: FXRAHCPFOBPHPC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.48, ALogP 3.46, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): CCCN(CC1CC1)c1cc(C(O)c2c(C)cc(C)cc2C)nc(C)n1
InChIKey: DVFGPILWBIGEPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.51, ALogP 4.42, HBA 4, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): CCCN(CC1CC1)c1cc(C(O)c2c(CC)cc(CC)cc2CC)nc(C)n1
InChIKey: ZMIQMGWALOSPNU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.59, ALogP 5.18, HBA 4, HBD 1, PSA 49.25, QED 0.6
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3O)c(C)nn12
InChIKey: XQYOXZOPQKLAPT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 4.05, HBA 6, HBD 1, PSA 66.55, QED 0.72
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(I)cc3C)c(C)nn12
InChIKey: QOVOESWPWDBIAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 463.37, ALogP 4.95, HBA 5, HBD 0, PSA 46.32, QED 0.49
Compound (SMILES): Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2sccc12
InChIKey: FAXXQBXBTVYOEW-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.21, ALogP 4.51, HBA 6, HBD 3, PSA 70.07, QED 0.44
Compound (SMILES): Oc1nc(NCCCNCc2cc(Br)cc(Br)c2)nc2c1CCC2
InChIKey: OIBIQDZGRJHJRN-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.18, ALogP 3.79, HBA 5, HBD 3, PSA 70.07, QED 0.55
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3F)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ICCZTDHQUXGJEO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3C)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BRYABXWERJYEAH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cn[nH]c4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: TUUOOTOFTLPOMW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 464.48, ALogP 1.97, HBA 8, HBD 3, PSA 145.63, QED 0.25
Compound (SMILES): Oc1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: JSCNOJMNXGDROK-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.14, ALogP 2.93, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BGEFVHSKSARWDE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ASSONXJFMGBTAQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.47, ALogP 0.94, HBA 8, HBD 3, PSA 146.05, QED 0.29
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4nccc5ccccc45)CC3)cc2N1
InChIKey: ZHIHUSUXDHFPBE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cnnc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: KSGNBXMXFPLVKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 465.47, ALogP 1.16, HBA 10, HBD 2, PSA 147.66, QED 0.27
Compound (SMILES): OCCCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: SIJYBMLNZYHCPV-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 382.25, ALogP 3.22, HBA 7, HBD 3, PSA 96.09, QED 0.54
Compound (SMILES): COc1ccc(Br)cc1[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: FCGZMASXHZATJF-SAQVGAHLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 593.54, ALogP 4.16, HBA 6, HBD 3, PSA 121.8, QED 0.3
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: HYDHEJPXRHGPLP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)N(C)C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: UCAWMWVVLBTIHU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 469.49, ALogP 1.28, HBA 8, HBD 2, PSA 137.26, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C(C)C
InChIKey: FMVVULCHYLACOQ-FDJWOJMMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 9445 nM (pChEMBL 5.03000020980835)
Descriptors: MW 621.59, ALogP 4.8, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C4NC=NN4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: YTQZUTBYXGOMDQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.48, ALogP 0.71, HBA 10, HBD 4, PSA 153.37, QED 0.24
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2(N(C)C(=O)OCC(C)C)CCc3cccc(OC)c3C2)cc1
InChIKey: KKCWWVHNSBBMSH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at GHSR expressed in CHOK cells assessed as inhibition of ghrelin-induced increase in intracellular calcium level
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 481.64, ALogP 5.13, HBA 5, HBD 1, PSA 71.11, QED 0.54
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccccc3Cl)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: KOKCTGWRLDNNGZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 432.86, ALogP 2.23, HBA 7, HBD 2, PSA 116.95, QED 0.37
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: AHZYHNGWSULLBY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.42, ALogP 1.27, HBA 8, HBD 3, PSA 154.25, QED 0.3
Compound (SMILES): CCOCCn1cnc2nc(NCc3ccc(Cl)c(Cl)c3)nc(O)c21
InChIKey: HGCZKHBKYSHNCZ-UHFFFAOYSA-N
Target: DNA polymerase III subunit alpha (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34623
Assay: Inhibitory constant against DNA polymerases IIIE from Bacillus subtilis; (a)
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 382.25, ALogP 3.49, HBA 7, HBD 2, PSA 85.09, QED 0.61
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against cAMP release in CHO cells expressing human melanocortin-4 receptor
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: IQEGHBZHMJPPPE-HHVGGRFMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity for human melanocortin 3 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 643.28, ALogP 4.4, HBA 6, HBD 4, PSA 88.74, QED 0.26
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin E
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: IDLVJTHDMSCUEV-ZYVVXELTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 621.59, ALogP 4.94, HBA 6, HBD 3, PSA 121.8, QED 0.24
Compound (SMILES): COc1ccc(Br)cc1[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: CDRQBRTVVRGMIK-UFRMOSHKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 669.64, ALogP 5.39, HBA 6, HBD 3, PSA 121.8, QED 0.19
Compound (SMILES): O=C1COc2ccc(OC3CCN(CCOc4cccc5cccnc45)CC3)cc2N1
InChIKey: FYVYIVJIGKTOMJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Mean negative logarithim of binding affinity was measured for the rat serotonin transporter; n>/=3
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.48, ALogP 3.49, HBA 6, HBD 1, PSA 72.92, QED 0.66
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OCENTDLFDAKGHV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.44, ALogP 1.88, HBA 7, HBD 2, PSA 116.95, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FCGHMWYAKRLIIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cnc3ccccc3c2)CC1
InChIKey: NHZYDUWLLZYUEJ-ZVHXTAQDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration against Melanocortin 4 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 625.22, ALogP 4.98, HBA 6, HBD 3, PSA 89.6, QED 0.24
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cocn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: YHSMTPXGPORQER-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.46, ALogP 2.23, HBA 9, HBD 2, PSA 142.98, QED 0.28
Compound (SMILES): COc1cccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)c1
InChIKey: GLANWBZVBSYVPO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.52, ALogP 3.34, HBA 8, HBD 2, PSA 99.24, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)C1(O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NQTVJXXFQHKABQ-YJBOKZPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.53, ALogP 1.11, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: WSQQNURYWZYILE-AJSBUHFISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.59, ALogP 2.32, HBA 6, HBD 4, PSA 132.8, QED 0.34
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BIHSFSZDPRDVEE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1F
InChIKey: SLJJLHPZLDRFLA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZEEUPEFKULHDHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 476.51, ALogP 0.98, HBA 9, HBD 2, PSA 151.09, QED 0.31
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FRIYTZJGYCAFHL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 464.48, ALogP 1.76, HBA 9, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(F)c1)C(c1ccccc1)CCC3
InChIKey: LTNLYAJFXVUNRF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 480.59, ALogP 4.14, HBA 7, HBD 2, PSA 90.01, QED 0.15
Compound (SMILES): CO[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1ccccc1
InChIKey: QAKCFPZTYCECLG-OYDLWJJNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 500.62, ALogP 2.98, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(F)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OJGIWNSVHKBBDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OFXJMYWLEABUGO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.43, ALogP 1.45, HBA 8, HBD 2, PSA 140.74, QED 0.37
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1
InChIKey: HOLPBLPVONKBJC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: IMEZPAQSFTUENW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: LZYKHUZBVFGWCA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.48, ALogP 1.76, HBA 9, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: PLCRCZGBQOTIFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 477.31, ALogP 2.34, HBA 7, HBD 2, PSA 116.95, QED 0.34
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FQEZYKOXVAISOF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.53, ALogP 2.7, HBA 9, HBD 2, PSA 129.84, QED 0.27
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccnc1
InChIKey: MKHDZGLFSNQGKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 409.5, ALogP 2.59, HBA 8, HBD 2, PSA 102.9, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: UOXUEVOSPBMSDB-FFZOFVMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIKey: WLBUICQBNZXIDJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.51, ALogP 3.2, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C)C2=O
InChIKey: ZFGLUIRRXJEQSV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 226.24, ALogP 1.77, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NFIKFLKFPBETBR-YJBOKZPZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.55, ALogP 1.36, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: XVVZROOOIUBICS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 466.41, ALogP 2.59, HBA 7, HBD 2, PSA 116.95, QED 0.35
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RODBIJLXINIENS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.53, ALogP 2.7, HBA 9, HBD 2, PSA 129.84, QED 0.27
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C1CC1
InChIKey: PZGAUVPJLKPEHV-FDJWOJMMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 619.58, ALogP 4.55, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 42 in ELISA
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IZUORZWWEJPTQV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 42 in ELISA
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 407.92, ALogP 4.26, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NN)nc3scc(-c4ccccc4)c3c2=O)c1
InChIKey: ZFLOTGFUOMDIOR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 438.53, ALogP 3.2, HBA 8, HBD 2, PSA 99.24, QED 0.16
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N
InChIKey: ITTAWEBSDKYKKK-NBFOIZRFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 264.37, ALogP 2.83, HBA 4, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RDCLFTKMELYUEI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 454.52, ALogP 2.87, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cccc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FSSPDFKSDKXWQO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 463.49, ALogP 2.37, HBA 8, HBD 2, PSA 121.88, QED 0.28
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: UOXUEVOSPBMSDB-VDGAXYAQSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: QCUIUJLDIUKBOL-YHBFXGCJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.62, ALogP 2.5, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
InChIKey: JQZUHMMIHNQBDK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NIPMRQKBSDRVPG-LSYYVWMOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 562.69, ALogP 3.53, HBA 6, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2C)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VPPCVFUXHPKUGU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 42 in ELISA
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 421.95, ALogP 4.57, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N
InChIKey: BEMWXCUECCHZDO-AMGKYWFPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 250.34, ALogP 2.44, HBA 4, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)N[C@H]1CCN(C#N)C1
InChIKey: GLZGNFOBDIGKFZ-JSGCOSHPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 279.38, ALogP 2.63, HBA 4, HBD 1, PSA 65.36, QED 0.8
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RBXJTRGTMYPRKK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.51, ALogP 3.24, HBA 7, HBD 2, PSA 116.95, QED 0.28
Compound (SMILES): CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NPPMWBNLEVQVOR-PXNSSMCTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.6, ALogP 2.14, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(OC)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: WBRQJRYOZZQHQI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibitory concentration against matrix metalloprotease 14
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 428.44, ALogP 1.58, HBA 8, HBD 2, PSA 126.18, QED 0.35
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1
InChIKey: NIACYCIOHPNBOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(OCCN1CCOCC1)n2Cc1ccccc1
InChIKey: VRBHNVMZWDRPMY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 524.62, ALogP 3.41, HBA 7, HBD 1, PSA 85.69, QED 0.34
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: CVIJZEVETKAYCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 439.51, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): O=C(Nc1nccs1)c1cc(OCc2ccccc2)ccn1
InChIKey: MRMOULUYJHBYDP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.37, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2cccc(C(=O)NCc3ccc(-c4cccs4)s3)c2)cc1
InChIKey: NMONGYGAHGGEGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 587.75, ALogP 5.65, HBA 6, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): CC(=O)NOc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: VQIGUODXCODGBE-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 = 17040 nM (pChEMBL 4.769999980926514)
Descriptors: MW 278.29, ALogP 1.22, HBA 6, HBD 2, PSA 93.21, QED 0.82
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: PZCCBYWNHZAHAG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3cccc(OC)c3)ccc2n1Cc1ccccc1
InChIKey: UEBPGQAWUDXCOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 467.62, ALogP 4.68, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1
InChIKey: RJKGHYRGXOIBDA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 3.45, HBA 7, HBD 2, PSA 88.49, QED 0.33
Compound (SMILES): CSc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: LYOFIMHRNXJLIO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.55, ALogP 4.42, HBA 5, HBD 1, PSA 63.99, QED 0.43
Compound (SMILES): O=C(Nc1nccs1)c1cc([N+](=O)[O-])ccn1
InChIKey: NQANFJRXWWPUBF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.24, ALogP 1.7, HBA 6, HBD 1, PSA 98.02, QED 0.66
Compound (SMILES): Nc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: DXNJZVBIANYQEG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: DAARHFNOAVMALA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(C(F)(F)F)C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: MRRFYSGODXBRSE-BBRMVZONSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 546.49, ALogP 2.44, HBA 6, HBD 4, PSA 132.8, QED 0.3
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(OC)cc3)ccc2n1Cc1ccccc1
InChIKey: LVAMLEHMQGEROF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 467.62, ALogP 4.68, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCCNCc1ccccc1)n2Cc1ccccc1
InChIKey: HLWCECMWACGKLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 560.72, ALogP 5.58, HBA 6, HBD 2, PSA 76.02, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ITKNFUMGOMSQGR-ZEQRLZLVSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 579.77, ALogP 5.14, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: ZQIKAKSHLZASKW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.63, ALogP 2.65, HBA 9, HBD 0, PSA 121.42, QED 0.43
Compound (SMILES): COc1ccc(OC)c([C@@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: HWKXAKRQXXUBFD-KSNOWIBYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 546.64, ALogP 2.34, HBA 8, HBD 4, PSA 151.26, QED 0.26
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: JNJBXYHGNTUTTK-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 465.58, ALogP 2.22, HBA 8, HBD 0, PSA 100.05, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CCC[C@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ITKNFUMGOMSQGR-BJKOFHAPSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 579.77, ALogP 5.14, HBA 6, HBD 3, PSA 118.36, QED 0.25
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: NEOIEGUWAIIVDV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)/C=C\C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: ZRPHFYDFGAOSDH-YPKPFQOOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 537.69, ALogP 4.28, HBA 6, HBD 3, PSA 118.36, QED 0.28
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccc2)S(=O)(=O)c2cccnc2)Cc2cc(C#N)ccc21
InChIKey: FUQQEQIALYIXCF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 498.61, ALogP 3.51, HBA 7, HBD 0, PSA 95.12, QED 0.39
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc([N+](=O)[O-])cc3)ccc2n1Cc1ccccc1
InChIKey: VJXQHGIFZAOUNI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 482.59, ALogP 4.58, HBA 7, HBD 1, PSA 107.13, QED 0.21
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(SCc1ccccn1)n2Cc1ccccc1
InChIKey: UKWFHYSUJWWMIL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 518.64, ALogP 5.39, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): CC(NC(=O)[C@H]1CCC[C@@H]1C(=O)NCc1ccc(-c2cccs2)s1)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: MCRJUCUKRXXSJL-MTSQGGNFSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 593.8, ALogP 5.7, HBA 6, HBD 3, PSA 118.36, QED 0.23
Compound (SMILES): C=C1[C@H](C(=O)NCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)[C@H]1C(=O)NCc1ccc(-c2cccs2)s1
InChIKey: ZFWOLLUJIPGNJU-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibitory constant against voltage-gated sodium channel Nav1.7 in electrophysiology assays (EP)
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 563.73, ALogP 4.53, HBA 6, HBD 3, PSA 118.36, QED 0.26
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CC(=O)OC(C)(C)C)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: NLCBWQRVYLSINY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of biotinylated lamin B peptide farnesylation by rat farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 525.64, ALogP 1.99, HBA 10, HBD 0, PSA 126.35, QED 0.43
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccsc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: FPEPZFNRGIPRRN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of cellular reversion in H-ras transformed Rat-1 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 504.64, ALogP 3.57, HBA 8, HBD 0, PSA 95.12, QED 0.38
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3ccc(Cl)cc3)ccc2n1Cc1ccccc1
InChIKey: UKGRTZRSBKLTRL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration towards human leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.04, ALogP 5.33, HBA 5, HBD 1, PSA 63.99, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)Nc2nccs2)nc1
InChIKey: WQMDFTNPZTXKKP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q01662
Assay: Inhibitory concentration against Saccharomyces cerevisiae methionine aminopeptidase 1
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 220.26, ALogP 1.37, HBA 5, HBD 2, PSA 80.9, QED 0.8