lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCC1=C(C(C)c2ccccn2)c2ccccc2C1
InChIKey: SZXDNUASCUAYNA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 320.48, ALogP 4.93, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)C1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: OATWUYJMZFPPQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 321.42, ALogP 2.31, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-HLIPFELVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: GQDZAWNAKAUAKZ-MOPGFXCFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.52, ALogP 2.88, HBA 4, HBD 2, PSA 66.56, QED 0.76
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: KGRBLSVVHPKWET-KGLIPLIRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 365.33, ALogP 2.48, HBA 4, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: YRPJYKPVEZLUPC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: LILGWEMIANQXTF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 322.45, ALogP 4.16, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): CC(C1=C(CCN(C)C)Cc2ccc(Cl)cc21)c1ccccn1
InChIKey: LQOJFNRTYZDTBR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.87, ALogP 4.8, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: MWCSNJORWYOCJS-SQNIBIBYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 328.41, ALogP 1.16, HBA 4, HBD 4, PSA 95.58, QED 0.58
Compound (SMILES): CN(C)CCCOc1ccccc1O
InChIKey: RBUHQVVKEDDPLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.72, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): Nc1c2c(nc3c(Cl)cccc13)CCCC2
InChIKey: DREAHDLCWZKIJL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)O[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: RUMXIFYYJHGJLC-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.44, ALogP 2.36, HBA 5, HBD 2, PSA 93.89, QED 0.84
Compound (SMILES): CC(C)CSC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: MNPQHZXFYWERAK-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 298.41, ALogP 1.17, HBA 5, HBD 3, PSA 84.58, QED 0.63
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: SUJSQBYCMPEUIG-SANMLTNESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.52, ALogP 4.63, HBA 4, HBD 3, PSA 102.48, QED 0.36
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-NRFANRHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NCCN1CCOCC1
InChIKey: LZLAWIZBRZSTHY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 553.53, ALogP 3.5, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CSc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: SOZIYETWMOLCLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 338.52, ALogP 4.87, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N[C@H](CCc1ccccc1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: IQUDYSVQHRRJKR-QUCCMNQESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 349.43, ALogP 2.6, HBA 4, HBD 4, PSA 87.38, QED 0.49
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)CCc1ccccc1
InChIKey: WHKJZWLPTBXGPV-YADHBBJMSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.47, ALogP 3.12, HBA 3, HBD 2, PSA 66.56, QED 0.68
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nn12
InChIKey: AIVNVMRJLJHFCU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.59, ALogP 1.68, HBA 8, HBD 1, PSA 112.9, QED 0.55
Compound (SMILES): CCCN(CCC)CCCOc1ccccc1
InChIKey: YGKCXQHWWKKNPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 235.37, ALogP 3.58, HBA 2, HBD 0, PSA 12.47, QED 0.61
Compound (SMILES): COc1ccccc1OCCCN(C)C
InChIKey: LPXILBCDKVWPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.29, ALogP 2.03, HBA 3, HBD 0, PSA 21.7, QED 0.67
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2cc3c4ccccc4nc-3c[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: SUJSQBYCMPEUIG-AREMUKBSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 474.52, ALogP 4.63, HBA 4, HBD 3, PSA 102.48, QED 0.36
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NKXJTSZBOBZLTH-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125 I] CCK-8 from Cholecystokinin type B receptor of guinea pig cerebral cortex
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: HQRKQOZKBUIGKJ-KYNGSXCRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.52, ALogP 3.24, HBA 4, HBD 3, PSA 75.35, QED 0.68
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: IEOPIQXXSVCWPZ-NEPJUHHUSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 345.85, ALogP 0.93, HBA 5, HBD 4, PSA 104.45, QED 0.43
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: NRQSTJNSQBCNME-ZBFHGGJFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.46, ALogP 2.11, HBA 5, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: XIVXYAFRGAGJBC-NEPJUHHUSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.38, ALogP 0.93, HBA 5, HBD 3, PSA 84.58, QED 0.49
Compound (SMILES): COC(=O)C1C(c2cccc(Br)c2)CC2CCC1N2C
InChIKey: ORJOVSLDGBGQAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Ability to inhibit [3H]citalopram binding to serotonin transporter in cynomolgus monkey striatum
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](NC(=O)Nc2cccc3ccccc23)C1
InChIKey: LRINXVSRRIIMQL-UWVAXJGDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.49, ALogP 3.08, HBA 3, HBD 3, PSA 87.46, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-KCXAZCMYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OJIZXSLNRWQEAY-CATITNMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 using [3H]DT in rat brain synaptosomes was determined
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): N[C@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-UWTATZPHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 189.13, ALogP -2.46, HBA 6, HBD 3, PSA 131.32, QED 0.48
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: UMMSTEXTXSAPDA-CVEARBPZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.47, ALogP 1.43, HBA 5, HBD 4, PSA 104.45, QED 0.44
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CCC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: QHNUQBRSRCCURR-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 471.34, ALogP 3.35, HBA 4, HBD 2, PSA 84.66, QED 0.66
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: ZICBXNBMOGYIDT-RDBSUJKOSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 312.44, ALogP 0.67, HBA 5, HBD 4, PSA 95.58, QED 0.5
Compound (SMILES): CN(C)CCC1=C(Cc2cccnc2)c2ccccc2C1
InChIKey: JRAAJCZTZLYJSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CN(C)CCC1=C(Cc2ccncc2)c2ccccc2C1
InChIKey: QLIVKGYZYOUCNK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](OC(=O)Nc2ccc(I)cc2)C1
InChIKey: KDGSVHGIVBVYFE-RCBQFDQVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)C1CCC2C1
InChIKey: KDPXEJGRLUVMJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 6.52 nM (pChEMBL 8.1899995803833)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1c2c(nc3ccc(Cl)cc13)C1CCC2C1
InChIKey: LIQUTBYXLQJUQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 77.7 nM (pChEMBL 7.110000133514404)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Nc1c2c(nc3c(Cl)cccc13)C1CCC2C1
InChIKey: NNGFBICBXZNRCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of acetylcholinesterase (AChE) in electric eel (type V-S) by modified radiometric assay
Measurement: IC50 = 493.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 244.72, ALogP 3.84, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): CN(C)CCC1=C(C(C)(C)c2ccccn2)c2ccccc2C1
InChIKey: MPVIJPUSNDEBBO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 306.45, ALogP 4.32, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: RCPNNLKDMRCWCD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(C1=C(CCCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: GWWHCPBYLSKMJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CS(=O)(=O)NCCS(=O)(=O)N[C@@H]1CC[C@@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: VVBQVWPKSMHESE-UPJWGTAASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 396.54, ALogP -1.43, HBA 6, HBD 3, PSA 138.67, QED 0.46
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)c1cccc2ccccc12
InChIKey: VTCVJGXAGRVSSH-USCONSEESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.47, ALogP 3.34, HBA 3, HBD 3, PSA 75.35, QED 0.6
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: YHYBXFOYFDDQCH-MOPGFXCFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 369.47, ALogP 2.26, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
InChIKey: ZALTVGFCLRNRRP-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 494.48, ALogP 2.06, HBA 6, HBD 4, PSA 152.69, QED 0.31
Compound (SMILES): CC(C1=C(CN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: DMQAXIJUTYJHIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 278.4, ALogP 3.76, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CN(C)CCC1=C(Cc2ccccn2)c2ccccc2C1
InChIKey: APFCQQCNJNTQPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M2 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: QLTQDNNSWQOSAM-NEPJUHHUSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 284.38, ALogP 0.93, HBA 5, HBD 3, PSA 84.58, QED 0.49
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NNc1ccc(C)cc1
InChIKey: YPKUCAOZAQCKOZ-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.42, ALogP 1.27, HBA 5, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: AIIOXZPEXXZCML-VHSSKADRSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 346.5, ALogP 2.85, HBA 4, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NNc1ccc(C)cc1
InChIKey: PEZCIZHAEXZMSK-OLZOCXBDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.42, ALogP 1.27, HBA 5, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2CCC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: DEGPKUSVWAXQCQ-QGTPRVQTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 93.89, QED 0.83
Compound (SMILES): CO[C@@H]1CCC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: DRISAAKHTOXJHO-TUAOUCFPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 240.35, ALogP 1.14, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FGWACVODRFNWJZ-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FGWACVODRFNWJZ-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.87, ALogP 3.91, HBA 3, HBD 1, PSA 61.77, QED 0.72
Compound (SMILES): N[C@@H](C(=O)N1CCSC1)[C@H]1CC[C@@H](OC(=O)Nc2cccc3ccccc23)C1
InChIKey: CMCTUCNZRLBGCC-FRQCXROJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.52, ALogP 3.42, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: GPBQOPRKLNFOGQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1954 nM (pChEMBL 5.710000038146973)
Descriptors: MW 401.51, ALogP 4, HBA 2, HBD 1, PSA 64.04, QED 0.51
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OJIZXSLNRWQEAY-UCDZOKANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro biological activity by electrically induced smooth muscle contractions in guinea pig ileum (Opioid receptor mu 1); inhibitory concentration was evaluated
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: GWIZEFHTWKRISS-MJGOQNOKSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 341.46, ALogP 2.94, HBA 4, HBD 4, PSA 87.38, QED 0.61
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: RIBRVCXKKFVBMM-IKGGRYGDSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 320.43, ALogP 1.49, HBA 4, HBD 4, PSA 95.58, QED 0.61
Compound (SMILES): C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.[Cl-]
InChIKey: KKAJSJJFBSOMGS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.29, ALogP 1.98, HBA 2, HBD 2, PSA 55.92, QED 0.35
Compound (SMILES): CN1C(=O)[C@H](N)N=C(c2ccccc2)c2ccccc21
InChIKey: MWASGDJOVNIDEM-OAHLLOKOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 1.79, HBA 3, HBD 1, PSA 58.69, QED 0.85
Compound (SMILES): CN1C(=O)[C@@H](N)N=C(c2ccccc2)c2ccccc21
InChIKey: MWASGDJOVNIDEM-HNNXBMFYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half-maximal inhibition of [125I]gastrin binding to guinea pig gastric glands
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 1.79, HBA 3, HBD 1, PSA 58.69, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(C[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CBGHNTRLMBOUKX-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1956 nM (pChEMBL 5.710000038146973)
Descriptors: MW 477.61, ALogP 5.67, HBA 2, HBD 1, PSA 64.04, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-HXUWFJFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): Cc1cc(-c2ccccc2)cc(C)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NVLWOAFOUKBJCA-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.49, ALogP 3.15, HBA 2, HBD 1, PSA 64.04, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)N3CCN(C)CC3)C2=O)c1
InChIKey: GNQCXUUHBSCALX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.56, ALogP 2.24, HBA 4, HBD 2, PSA 84.99, QED 0.75
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-FQEVSTJZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)CCc2ccccc21
InChIKey: ASWMJVZBNJCXGG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.55, ALogP 4.65, HBA 4, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): C=C(c1ccccc1)C1CC2CCC(C1C(=O)OC)N2C
InChIKey: GATQFGAKGHRNMR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 285.39, ALogP 2.97, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1C(CCCc2ccccc2)CC2CCC1N2C
InChIKey: YAMWQEQZRQCOEC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition [3H]DA uptake in rat striatal synaptosomes.
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.43, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GMNLACQTNWJVHI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.47, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.25
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](O)CN1
InChIKey: PMMYEEVYMWASQN-DMTCNVIQSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of ASCT2 in rat hippocampal astrocytes at high affinity component 1 assessed as reduction in [3H]-D-serine uptake after 5 mins by beta counting analysis
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): CCCCN(CCCC)CCCOc1cccc2ccccc12
InChIKey: NQZNLSCRKAWAGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 313.49, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)N[C@H]1CC[C@H]([C@H](N)C(=O)N2CCCC2)C1
InChIKey: SNCGIJIHBJNUMZ-ZQIUZPCESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): COc1cc2c(Nc3c(F)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: IRRKXQSEZMFNPY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 456.47, ALogP 3.35, HBA 9, HBD 1, PSA 87.2, QED 0.51
Compound (SMILES): COCCCN1C[C@H](N)c2cc(S(N)(=O)=O)sc2S1(=O)=O
InChIKey: MVBJPOIMDXIBKC-QMMMGPOBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Concentration which produces 50% Inhibition of human Carbonic anhydrase IV
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 355.46, ALogP -0.56, HBA 7, HBD 2, PSA 132.79, QED 0.68
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)C1CCCCC1)c1cccc2ccccc12
InChIKey: RNZWARVXZXIRLL-KPOBHBOGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 340.47, ALogP 3.29, HBA 3, HBD 3, PSA 75.35, QED 0.78
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(=O)O
InChIKey: CUVKPLYMHXJQQC-GDPRMGEGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.35, ALogP 0.23, HBA 4, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C1
InChIKey: NGBSCJVHPBUQQA-DZKIICNBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 395.48, ALogP 0.78, HBA 5, HBD 3, PSA 129.8, QED 0.65
Compound (SMILES): N[C@H](C1CCCCC1)C(O)C(=O)NOc1ccccc1
InChIKey: PYQBXHTWLAXGNY-KWCCSABGSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 278.35, ALogP 1.37, HBA 4, HBD 3, PSA 84.58, QED 0.71
Compound (SMILES): CCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: HZKYSOLVHGQUIB-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 2104 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.62, ALogP 5.35, HBA 2, HBD 1, PSA 64.04, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N1C[C@H](c2ccccc2)NC(=O)[C@@H]1CC(=O)O
InChIKey: BFNUEOPFDAISOI-BPXGVECKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 633.75, ALogP 3.68, HBA 6, HBD 5, PSA 169.93, QED 0.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N1CC(=O)N[C@H](Cc2ccccc2)C1
InChIKey: BAERKTIXPZLGLW-DPFTZIENSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors mouse forebrain membranes (CCK-B)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 623.75, ALogP 4.11, HBA 5, HBD 4, PSA 132.63, QED 0.19
Compound (SMILES): Cc1cc(C)[n+](-c2ccc(S(N)(=O)=O)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: AJBZTFFKRXFWJS-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 277.37, ALogP 1.54, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): CCCN1CCO[C@H]2c3cc4c(cc3OC[C@H]21)CCO4
InChIKey: ZLSIXWCLVGKULN-CJNGLKHVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 275.35, ALogP 2.17, HBA 4, HBD 0, PSA 30.93, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)c1
InChIKey: CVOJFSBJHSHLQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 458.95, ALogP 4.15, HBA 8, HBD 1, PSA 77.97, QED 0.48
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CCN(C)CC4)c(OC)cc23)c1
InChIKey: NYKJUWNNKIQRRC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 443.94, ALogP 3.63, HBA 8, HBD 1, PSA 71.98, QED 0.59
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@H]1OC(=O)c1ccccc1)N2C
InChIKey: ZPUCINDJVBIVPJ-FEWQNLEASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat striatal membrane dopamine transporter
Measurement: IC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.36, ALogP 1.87, HBA 5, HBD 0, PSA 55.84, QED 0.8
Compound (SMILES): CC(C)CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: AAIDTVFHOXBFSJ-SJLPKXTDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 287.4, ALogP 2.97, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: MLSIVBGRMUBBOL-NVXWUHKLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 273.38, ALogP 2.72, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Nc3cccc4c(Cl)coc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: NARYDJIDKAGQQC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): CC(C)SCC[C@@H](N)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: OHCJXKBVOYQMND-SJORKVTESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibitory activity against human methionine aminopeptidase-1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 375.49, ALogP 1.82, HBA 5, HBD 4, PSA 104.45, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CC[C@H]([C@H](N)C(=O)N3CCCC3)C2)cc1
InChIKey: GKRHKBHELWAKHM-MPGHIAIKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.61, ALogP 0.33, HBA 6, HBD 2, PSA 129.88, QED 0.61
Compound (SMILES): N[C@H](C(=O)N1CCCC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(S(N)(=O)=O)cc2)C1
InChIKey: AOHMCYUGHQMVEI-XEZPLFJOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.55, ALogP -0.27, HBA 6, HBD 3, PSA 152.66, QED 0.56
Compound (SMILES): CCCN(CCC)CCCOc1cccc2ccccc12
InChIKey: UEXFAZUQCOXJCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory activity against 5-hydroxytryptamine 1B receptor of rat striatal membrane homogenate using [3H]5-HT as the radioligand.
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 285.43, ALogP 4.73, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: CTCGEPMTRZYMQT-UHFFFAOYSA-M
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 443.59, ALogP 5.13, HBA 2, HBD 1, PSA 64.04, QED 0.42
Compound (SMILES): COc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: FMZCWRYXPHDICO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant His-tagged human KDR expressed in insect Sf21 cells preincubated for 15 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 311.34, ALogP 3.4, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): c1c2c(cc3c1CC[C@H]1NCCO[C@H]31)OCC2
InChIKey: AZJRPMAIBIEISW-TZMCWYRMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.29, ALogP 1.6, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCO4
InChIKey: BGDWLXHOUQZPOK-UKRRQHHQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 245.32, ALogP 1.94, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): c1c2c(cc3c1CC[C@@H]1[C@@H]3OCCN1CC1CC1)OCC2
InChIKey: SEMJDPGTUJSAEG-SJLPKXTDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125 I]iodosulpiride binding to human Dopamine receptor D3 expressed in CHO cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 285.39, ALogP 2.72, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4occc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: DYYRSMHBLLWJOD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): COc1cc2c(Nc3c(Cl)ccc4ccoc34)ncnc2cc1OCCCN1CCOCC1
InChIKey: RKYPKTQFNMWIJF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 468.94, ALogP 4.88, HBA 8, HBD 1, PSA 81.88, QED 0.37
Compound (SMILES): O=C(O)CN1C(=O)C(NC(=O)Nc2cccc3ccccc23)CCc2ccccc21
InChIKey: YNPNGAFWYCZGIR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 403.44, ALogP 3.39, HBA 3, HBD 3, PSA 98.74, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)NC2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cortex.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): COc1cc2c(Nc3cccc4c3ccn4C)ncnc2cc1OCCCN1CCOCC1
InChIKey: PIDIUJOXHKWXAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against VEGF receptor 2.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.54, ALogP 3.97, HBA 8, HBD 1, PSA 73.67, QED 0.41
Compound (SMILES): c1ccc(CCc2nc3ccccc3[nH]2)cc1
InChIKey: BMLOBNVUJHKONU-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 3.35, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): O=C(N[C@H](CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: XEUBVSYNZCCVPR-YBZKQSBQSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.82, ALogP 7.13, HBA 5, HBD 3, PSA 82.7, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: WVLGQFVQGIIROT-MSEJLTFDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 620.79, ALogP 6.45, HBA 6, HBD 4, PSA 102.93, QED 0.13
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)CNc1ccc(N2CCCCC2)cc1)OCc1ccccc1
InChIKey: HOMHZXUQJPWKGX-PUDHBBIYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against recombinant human cathepsin L
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 604.8, ALogP 6.74, HBA 5, HBD 3, PSA 82.7, QED 0.15
Compound (SMILES): COc1cccc(N2C(CN3CCOCC3)=Cc3cc(S(N)(=O)=O)sc3S2(=O)=O)c1
InChIKey: XSUAVPPTKHUTDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Concentration which produces 50% Inhibition of human Carbonic anhydrase IV
Measurement: IC50 = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 471.58, ALogP 1.29, HBA 8, HBD 1, PSA 119.24, QED 0.7
Compound (SMILES): O=C1N(Cc2ccc(CO)cc2)[C@H](COc2ccccc2)[C@H](O)[C@@H](O)[C@@H](COc2ccccc2)N1Cc1ccc(CO)cc1
InChIKey: AHMPQPOFMWFJEZ-WZJLIZBTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to Human immunodeficiency virus 1 protease by SPR biosensor interaction analysis at pH 5.1
Measurement: Kd = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 598.7, ALogP 3.73, HBA 7, HBD 4, PSA 122.93, QED 0.2
Compound (SMILES): CCCCCCCCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GMHRENKQRXMRLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: In vitro inhibition of Dihydrofolate reductase activity against Lactobacillus casei enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.64, ALogP 3, HBA 10, HBD 5, PSA 210.54, QED 0.16