lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1.Cl.Cl
InChIKey: OLXADMIIJQLPLH-ZHMDOOKASA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of biotinyl-Smac from N-terminal His-tagged human recombinant XIAP BIR3 domain (252-356) after overnight incubation by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Nc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HHHCHMWEUVMQER-STJKYJJHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of Caspase-6
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.5, ALogP 1.92, HBA 6, HBD 4, PSA 116.76, QED 0.48
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: JVHYJYRMDZDSFP-HCQDFYHWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of monkey plasma renin activity
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 890.09, ALogP 4.05, HBA 10, HBD 9, PSA 253.07, QED 0.05
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIKey: URGZJJZACMROIV-XJBRGVOTSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 826.05, ALogP 3.43, HBA 10, HBD 6, PSA 212.7, QED 0.1
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: QWBOCOHZLMYOIA-PTQLHCGHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat plasma renin activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 841.02, ALogP 2.3, HBA 11, HBD 9, PSA 265.96, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(C)C
InChIKey: OBRHZWCYAVPXND-AJUYTZQHSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Inhibition of rat plasma renin activity
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 837.03, ALogP 3.39, HBA 10, HBD 8, PSA 237.28, QED 0.06
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GDWNAJGFHLZQOE-XRSSCVGRSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 812.02, ALogP 3.09, HBA 10, HBD 7, PSA 221.49, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)CC1(SCCC(N)=O)CCCCC1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccc(N=[N+]=[N-])c(I)c1)C(N)=O)[C@@H](C)O
InChIKey: QCTGMXVVKPQUMV-BLOFYBOVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity towards OT receptor in CHO cells expressing the human OT receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1378.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIKey: WHOPFGFKWFYQSR-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 747.98, ALogP 2.59, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC12CC3CC(CC(C3)C1)C2)NC(=O)OC(C)(C)C
InChIKey: DLVFMDJVJLFXDL-JLVLYQIOSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 860.11, ALogP 3.18, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC
InChIKey: VAFZPVTYYFBEQS-AXBVTYBQSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 767.97, ALogP 1.62, HBA 11, HBD 8, PSA 250.17, QED 0.08
Compound (SMILES): CCC[C@H](N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)OC)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(=O)CC(C)C
InChIKey: XQQBRFKXMJQQJG-VJBGVNKVSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro inhibitory activity against rat plasma renin
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 747.98, ALogP 2.29, HBA 10, HBD 7, PSA 212.26, QED 0.08
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: CPDZFNQNOYQHDH-XLBJILASSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of FLAG-p66/HIS-p51-mediated HIV1 reverse transcriptase dimerization
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 544.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)C(=O)NC(=O)NN1CCOCC1
InChIKey: GMUXXTCOBZDVFS-DJCCSWQUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Compound is evaluated for inhibitory potency against cathepsin S
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 585.73, ALogP 2.13, HBA 8, HBD 4, PSA 145.94, QED 0.28
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccccc1)NN1CCOCC1
InChIKey: FTIOVWREOPMZPW-KJVOBPOCSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Compound is evaluated for inhibitory potency against cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 619.74, ALogP 2.32, HBA 8, HBD 4, PSA 145.94, QED 0.23
Compound (SMILES): O=C(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCc1ccccc1)N/C=C/S(=O)(=O)c1ccc2ccccc2c1)NN1CCOCC1
InChIKey: PCJKSKCBOVMYIJ-AXSJAOQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Compound is evaluated for inhibitory potency against cathepsin S
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 719.86, ALogP 4.63, HBA 8, HBD 4, PSA 145.94, QED 0.14
Compound (SMILES): CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: OARVGPYQJRLYFE-IOSLPCCCSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Agonist activity at human P2X3R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.21, ALogP -0.97, HBA 14, HBD 6, PSA 268.13, QED 0.22
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: DFEYLEJPVYHCDP-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 854.96, ALogP 3.46, HBA 9, HBD 9, PSA 280.01, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DOABBONQBBUCRN-YRCZKMHPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 857.92, ALogP 3.16, HBA 10, HBD 9, PSA 306.08, QED 0.03
Compound (SMILES): COC(=O)c1cccc(NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: YJMMQRORYCUFDF-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Displacement of [125I]- BH-CCK-8 from Cholecystokinin type A receptor of guinea pig pancreas
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 870.96, ALogP 3.04, HBA 10, HBD 9, PSA 289.24, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(OC(C)=O)OC(C)=O)cc1)C(=O)N[C@@H](CC(=O)NCCCc1cccc2ccccc12)C(=O)O
InChIKey: ITJHFUARCQOOJL-CAHTXNBRSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck SH2 domain binding to biotinylated phosphopeptide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 740.75, ALogP 3.56, HBA 11, HBD 5, PSA 229.52, QED 0.09
Compound (SMILES): CCOC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VGQDAFRILWAFTH-QKDODKLFSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 581.71, ALogP 3.72, HBA 7, HBD 3, PSA 139.9, QED 0.2
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F
InChIKey: WDDPHFBMKLOVOX-DXTOWSMRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity determined by displacement of specific binding of [125I]N-(4-amino-3-iodophenethyl)-adenosine in membranes of CHO cells stably transfected with the rat adenosine A3 receptor
Measurement: Ki = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 303.68, ALogP -0.35, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NC(=O)CBr)cc1)C(=O)O
InChIKey: VQMBCBNQSJJEQQ-CUPIEXAXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory activity against Opioid receptor kappa 1 using [3H]diprenorphine
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 770.68, ALogP 3.09, HBA 7, HBD 6, PSA 191.16, QED 0.11
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)NNC(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C)C(C)C
InChIKey: QYEUFPXQJIQXLI-QKDODKLFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Human Cathepsin K
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 611.74, ALogP 3.57, HBA 7, HBD 5, PSA 163.96, QED 0.16
Compound (SMILES): CN(CCCCCl)P(=O)(OCC1=CC(=O)c2ccccc2C1=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: VIOXADGCOMQISB-WQJRZSNASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 hr treatment
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 599.94, ALogP 2.42, HBA 10, HBD 2, PSA 157.23, QED 0.21
Compound (SMILES): CN(CCCCCl)P(=O)(OCc1ccc([N+](=O)[O-])o1)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: QJSUJNHXESNBMF-MYSBTLEHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Thymidylate synthase inhibition in thymidine kinase deficient LM cells after 2 hr treatment
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 554.85, ALogP 2.12, HBA 11, HBD 2, PSA 179.37, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: SRGUZQTYSHBOSF-USDNTTQMSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20789
Assay: IC50 was measured as binding to rat cortex membranes using [3H]- NT(neurotensin) as tracer
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 850.03, ALogP -0.24, HBA 10, HBD 10, PSA 337.03, QED 0.04
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(F)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: KCTPZCIBSRZWKC-QCDJWGAQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 845.95, ALogP 1.55, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: DOZCUSHQBKKUAK-XUXIUFHCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV from lung microsomes
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 692.64, ALogP -3.57, HBA 11, HBD 11, PSA 358.02, QED 0.07
Compound (SMILES): CC(=O)N(C(=O)/C=C/c1ccc(C)cc1)[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: YRHRVLBXQMTKJF-KOAZTLLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonistic activity against tritiated agonist (SFFLRR-NH2, at 25 nM) binding to human platelet membranes measured by the GTPase assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 841.99, ALogP 1.72, HBA 8, HBD 9, PSA 294.07, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCc1ccccc1
InChIKey: NUMKOHVVKQPEDY-IMKBVMFZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Specificity of Cathepsin B inhibition by the compound
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 737.93, ALogP 2.85, HBA 7, HBD 9, PSA 198.53, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CS)NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: YQQXLSCYEBXBEQ-FSEITFBQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Specificity of Cathepsin B inhibition by the compound
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 760.97, ALogP 3.63, HBA 6, HBD 9, PSA 194.09, QED 0.03
Compound (SMILES): CSC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: BBPDTZWKCLWDOE-WKMPRZJOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Specificity of Cathepsin B inhibition by the compound
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 883.13, ALogP 4.1, HBA 7, HBD 7, PSA 209.9, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(C)CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIKey: XFIWUSWMYFHSHD-KHKSBARWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 915.19, ALogP 4.34, HBA 10, HBD 7, PSA 228.64, QED 0.07
Compound (SMILES): C[C@]1(Cc2c[nH]c3ccccc23)NC(=O)CCCCSSCC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC1=O
InChIKey: JZBWOSXHOVOLBT-ZIZQKJAQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity to inhibit [3H]pCCK-8 specific binding on rat brain Cholecystokinin type B receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 710.88, ALogP 2.2, HBA 8, HBD 7, PSA 212.58, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: NKPJLVMBPXZRRI-SDHOMARFSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of Kallikrein proteolytic enzyme
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 552.68, ALogP 1.79, HBA 6, HBD 5, PSA 178, QED 0.09
Compound (SMILES): CCC(C)c1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)[nH]c1=O
InChIKey: CROIFEYJWRGEQT-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.68, ALogP 6.1, HBA 5, HBD 2, PSA 86.78, QED 0.26
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccccc1
InChIKey: QLBBPXPJCASIMV-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 = 3973 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.69, ALogP 6.17, HBA 5, HBD 2, PSA 86.78, QED 0.24
Compound (SMILES): O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1ccc(O)cc1
InChIKey: POLULYJEVDSBIB-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibitory concentration against human Protein kinase B, Akt3 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 583.69, ALogP 5.88, HBA 6, HBD 3, PSA 107.01, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O
InChIKey: PEEGTDLCSQGWIL-GTKRZRNESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Antagonist activity in mouse vas deferens assay
Measurement: Kd = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 776.94, ALogP 3.63, HBA 8, HBD 6, PSA 206.18, QED 0.09
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-WOFUPGFCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 = 9049 nM (pChEMBL 5.039999961853027)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](CCCCNC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIKey: ZHRKDWCBKIOLKI-DLTAMOENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 702.86, ALogP 5.66, HBA 7, HBD 5, PSA 162.67, QED 0.1
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1
InChIKey: IOSGXZKTOLVOTQ-MHDHXZMLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.76, ALogP 3.87, HBA 6, HBD 5, PSA 153.44, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)c1nc2ccccc2[nH]1
InChIKey: GDHJQGJCKHJHHZ-NSGJQZOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-evoked contraction of mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.72, ALogP 3.7, HBA 6, HBD 5, PSA 150.36, QED 0.18
Compound (SMILES): Cl.Cl.NCc1nc2ccccc2[nH]1
InChIKey: HAEYZZSSSUIZAN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 147.18, ALogP 1.02, HBA 2, HBD 2, PSA 54.7, QED 0.63
Compound (SMILES): O=C1N=C(Nc2ccccc2)N=C2C1N=CN2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: NKCIAXNYJIRBFY-VCKSIFHUSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.34, ALogP -0.43, HBA 8, HBD 3, PSA 119.11, QED 0.69
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl
InChIKey: QMNWXHSYPXQFSK-KLXURFKVSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A
Measurement: EC50 = 1762.4 nM (pChEMBL 5.75)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): NC(=O)c1coc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: ZDPNWKLPQYGRKA-OFBRYVQJSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards NMD (Nicotinamide adenine dinucleotide) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 99100 nM (pChEMBL 4)
Descriptors: MW 652.4, ALogP -2.17, HBA 18, HBD 8, PSA 327.52, QED 0.1
Compound (SMILES): NC(=O)c1c[se]c([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YULSESLRMNNQOO-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 715.36
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: USVZVGVBJINATN-FAAWYDDFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was tested for the inhibition towards IMP(Inosine 5'-monophosphate) substrate of Inosine-5'-monophosphate dehydrogenase 2
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 668.47, ALogP -1.7, HBA 18, HBD 8, PSA 314.38, QED 0.11
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)C(F)(F)P(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: UJHDGCFBTZKGCD-DVEZZWKBSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: The compound was assayed to determine the inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 703.47, ALogP -1.6, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: CRWWKLKZKYLFQV-VSKCBFOOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibitory activity against human Inosine-5'-monophosphate dehydrogenase 2 (IMPDH type II)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 667.49, ALogP -2.19, HBA 18, HBD 8, PSA 318.04, QED 0.1
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc([N+](=O)[O-])cc1
InChIKey: FBADGFAFBYNXNM-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 429.28, ALogP -0.13, HBA 9, HBD 4, PSA 194.22, QED 0.27
Compound (SMILES): CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O3)c2n1
InChIKey: ODAXSQTYAJHMKC-RRKCRQDMSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro antagonist activity at P2Y1 receptor in turkey erythrocyte membranes.
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 457.3, ALogP 0.01, HBA 11, HBD 5, PSA 212.37, QED 0.21
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccccc1
InChIKey: TUPJWUPSLFJGQR-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.28, ALogP -0.04, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VXEMJHOYOBDZHI-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 398.31, ALogP 0.27, HBA 7, HBD 4, PSA 151.08, QED 0.52
Compound (SMILES): COc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: JSECGRDPKJYERQ-BFHYXJOUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 414.31, ALogP -0.03, HBA 8, HBD 4, PSA 160.31, QED 0.48
Compound (SMILES): Nc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: VOVNIQUVTRDMGX-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 399.3, ALogP -0.46, HBA 8, HBD 5, PSA 177.1, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(OCc2ccccc2)cc1
InChIKey: WBQVPNGHCJTSSK-XUVXKRRUSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 490.41, ALogP 1.54, HBA 8, HBD 4, PSA 160.31, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)[nH]c2=O)cc1
InChIKey: ZWVQFRZANSMQRB-RRFJBIMHSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 427.35, ALogP 0.03, HBA 8, HBD 4, PSA 154.32, QED 0.47
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: KCWQZALHXQHMOQ-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 452.28, ALogP 0.98, HBA 7, HBD 4, PSA 151.08, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1-c1ccc(Br)cc1
InChIKey: BPABLZCEPTUPRF-YNEHKIRRSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 463.18, ALogP 0.72, HBA 7, HBD 4, PSA 151.08, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: PRYCKXQCDGEFFJ-CZSMCTLESA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 816.02, ALogP 4.26, HBA 8, HBD 4, PSA 175.94, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCCCCCCN)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XTBGOODXUVJDEK-IUFSZXBYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 832.01, ALogP 4.22, HBA 9, HBD 4, PSA 185.17, QED 0.11
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O)[C@@H]2O)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: WVAQUPKNOLTBEG-BPNJHXJVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1323.3
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: NKJSZCVZUFLNNG-GASMSZCMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1485.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RTFUEKRNLLVDTB-PXMPVZJQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1425.41
Compound (SMILES): C[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
InChIKey: DJTDUQMRMTXFRC-KDGQRRASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1647.58
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RXSDHHRIGJKEOJ-GZJBUCRJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1499.42
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC[C@]2(O)OC[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: MGULBRZEATXHGH-SJUZTQBYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1661.56
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CCS[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)C(=O)N[C@@H](Cc2ccc(O)c(I)c2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: RTFUEKRNLLVDTB-DCHBFREDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 3 expressed in CCL39 cells; (n=3)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1425.41
Compound (SMILES): CCCCCCCC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: LMKXUGXJFNHYIM-VLKHTXRVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 815.03, ALogP 5.71, HBA 7, HBD 3, PSA 149.92, QED 0.11
Compound (SMILES): CC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: NAPRVHFRCLJTHE-JWZGVHCRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 730.87, ALogP 3.37, HBA 7, HBD 3, PSA 149.92, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: CSVWVGRJWUUHQN-LRAUYJCASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 716.84, ALogP 2.75, HBA 7, HBD 3, PSA 149.92, QED 0.18
Compound (SMILES): COC(=O)n1cc(C[C@@H](NC(=O)C[C@@H]2NC(=O)[C@@H]3C4CCC(CC4)N3C2=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)Cc2ccccc2)c2ccccc21
InChIKey: ALNKYQMLZWZRGR-LRAUYJCASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 746.87, ALogP 3.33, HBA 8, HBD 3, PSA 159.15, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OCc2ccccc2)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: XWMARNCIPYMLRK-OPGMZWKHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 822.96, ALogP 4.9, HBA 8, HBD 3, PSA 159.15, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: WTELPNFACFRVBF-NLRIABGZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 788.95, ALogP 4.5, HBA 8, HBD 3, PSA 159.15, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C(=O)CCC(=O)O)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: HLIHPODCOYBKPV-XZDKCQRISA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 788.9, ALogP 3.22, HBA 8, HBD 4, PSA 187.22, QED 0.14
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: UVQRCXCXWPXVHU-LLWOIICTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 688.83, ALogP 3.24, HBA 5, HBD 4, PSA 143.71, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@@H]1NC(=O)[C@@H]2C3CCC(CC3)N2C1=O
InChIKey: OZQNRPOHMYPZKM-LRAUYJCASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity against NK-3 receptor in rat portal vein by using Neurokinin B as agonist
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 702.86, ALogP 3.25, HBA 6, HBD 3, PSA 132.85, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)OC.Cl
InChIKey: OLSFCSBDZMHRRL-YDRYUZONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1059.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC.Cl
InChIKey: OUEKQFUDLSEPQB-RWFRNZLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1099.35
Compound (SMILES): CN(C)CCCCCN(C)C1=Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: XXBHXAMUPKFGNW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type CaV3.1 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of calcium current by whole cell patch-clamp method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 573.78, ALogP 7.27, HBA 5, HBD 1, PSA 51.18, QED 0.18
Compound (SMILES): CN1CCC[C@H]1CCN1CCCc2cc(NC(=N)c3cccs3)ccc21.Cl.Cl
InChIKey: FDNWQXLEXJHDHG-NTEVMMBTSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human recombinant iNOS expressed in baculovirus infected Sf9 cells assessed as conversion of [3H]L-arginine to [3H]L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 368.55, ALogP 4.42, HBA 4, HBD 2, PSA 42.36, QED 0.61
Compound (SMILES): CNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: REDPJRNIRCVACW-UGMRNKNYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Compound was tested for binding affinity against Cathepsin
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 682.91, ALogP 4.19, HBA 7, HBD 6, PSA 174.54, QED 0.15
Compound (SMILES): CC1CC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CCN1.Cl.Cl
InChIKey: HACQZEHXKZTINR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of recombinant human iNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.5, ALogP 3.69, HBA 4, HBD 3, PSA 51.15, QED 0.59
Compound (SMILES): CNC1CCC(N2CCc3cc(NC(=N)c4cccs4)ccc32)CC1.Cl.Cl
InChIKey: NAUGLCGXQTUMNB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant human eNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of [3H]-larginine to [3H]-L-citrulline preincubated for 15 mins measured after 45 mins by liquid scintillation counting
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 354.52, ALogP 4.08, HBA 4, HBD 3, PSA 51.15, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NMJSZUFFJMVVTC-BBRMVZONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.62, ALogP 2.23, HBA 7, HBD 4, PSA 133.05, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1n[nH]c(=S)s1
InChIKey: LBXQNROQWCXYOR-JSGCOSHPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CPXWXSPXARFAMY-UGSOOPFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 548.67, ALogP 2.19, HBA 8, HBD 5, PSA 162.15, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: KXEOBTKKJDNBQP-YWZLYKJASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)Nc1n[nH]c(=S)s1
InChIKey: YPHZPHWJIIIDPD-WPRPVWTQSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 581.57, ALogP 2.93, HBA 7, HBD 4, PSA 133.05, QED 0.13
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: BUTLOPCSKDMNBW-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 509.61, ALogP 2.37, HBA 7, HBD 4, PSA 133.05, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccccc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: FBWGSUGKKLTDRD-BBRMVZONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.65, ALogP 1.94, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)Nc1n[nH]c(=S)s1
InChIKey: NUHCNKSHBIFLOX-HOCLYGCPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)c(C)c1
InChIKey: OLEDPIQVUZOZBZ-WMZOPIPTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 533.7, ALogP 3.16, HBA 7, HBD 4, PSA 133.05, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: GHEPWMPGSKBGIP-KXBFYZLASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 541.68, ALogP 3.39, HBA 7, HBD 4, PSA 133.05, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1n[nH]c(=S)s1
InChIKey: HBSLPEMCEWWBRI-NHYWBVRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 560.51, ALogP 3.54, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: OMBKWZNZMXWHMG-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 559.62, ALogP 3.25, HBA 7, HBD 4, PSA 133.05, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: CLSZSRWILIUAGI-GUYCJALGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 521.65, ALogP 2.24, HBA 8, HBD 4, PSA 142.28, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)Nc2n[nH]c(=S)s2)cc1
InChIKey: KXLQATQMHVLQBR-YOEHRIQHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.67, ALogP 2.25, HBA 8, HBD 5, PSA 162.15, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QULPHXDROMVDLR-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 569.09, ALogP 2.6, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: IKFXTEOZLBAELL-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 552.64, ALogP 2.08, HBA 8, HBD 5, PSA 162.15, QED 0.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)Nc1n[nH]c(=S)s1
InChIKey: QJVFJOYLFWWFDX-JXFKEZNVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 584.75, ALogP 3.45, HBA 8, HBD 4, PSA 136.29, QED 0.21
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)Nc1n[nH]c(=S)s1
InChIKey: CRCHRLLZPJQYMX-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 536.62, ALogP 2.14, HBA 9, HBD 4, PSA 176.19, QED 0.17