lovingscience/chembl-v37-raw-activities huggingface dataset:
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-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: JWYNJSOQVDLZNK-UTKZUKDTSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 445.52, ALogP 2.54, HBA 4, HBD 3, PSA 108.13, QED 0.44
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NCCN1CCOCC1
InChIKey: LZLAWIZBRZSTHY-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I](BH)-CCK-8 to Cholecystokinin type A receptor in rat pancreatic acini
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 553.53, ALogP 3.5, HBA 5, HBD 2, PSA 90.98, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C=O)Cc1ccccc1
InChIKey: SJKUJZDIIXDACO-GGAORHGYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.55, ALogP 3.07, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)N(C)Cc1cccc2ccccc12
InChIKey: AARLFPHFUOCORK-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.5, ALogP 2.63, HBA 4, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): CSc1ccc2c(c1)C(C(C)c1ccccn1)=C(CCN(C)C)C2
InChIKey: SOZIYETWMOLCLB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 474.59, ALogP 1.68, HBA 8, HBD 1, PSA 112.9, QED 0.55
Compound (SMILES): CCCc1nc(C)c2c(O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12.Cl
InChIKey: XCMULUAPJXCOHI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 488.61, ALogP 2.07, HBA 8, HBD 1, PSA 112.9, QED 0.52
Compound (SMILES): CCCN(CCC)CCCOc1ccccc1
InChIKey: YGKCXQHWWKKNPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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-gastrin from gastrin receptor of guinea pig gastric glands
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.46, ALogP 2.11, HBA 5, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(OC)cc2NC(=O)c2ccc(OC)cc2)cc1
InChIKey: QOXFEJPUIMZWPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10A using chromogenic substrate S2222 by fluorometric analysis
Measurement: IC50 = 6216 nM (pChEMBL 5.210000038146973)
Descriptors: MW 406.44, ALogP 4.22, HBA 5, HBD 2, PSA 85.89, QED 0.61
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: RVCYRZKBMQLBPN-ZBFHGGJFSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 333.46, ALogP 2.11, HBA 5, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3c[nH]c(SCc4ccccc4)n3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: ISGSQFRGZRJINW-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity towards Leukotriene B4 (LTB4) Receptor. Experiment conducted in the absence of NDGA.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 630.81, ALogP 7.91, HBA 7, HBD 2, PSA 102.9, QED 0.1
Compound (SMILES): CCCSC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: XIVXYAFRGAGJBC-NEPJUHHUSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]3-beta-(4-fluorophenyl)tropane-2beta-carboxylic acid methyl ester binding to dopamine transporter of cynomolgus monkey striatum
Measurement: IC50 = 7.93 nM (pChEMBL 8.100000381469727)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 using [3H]DAMGO in rat brain synaptosomes was determined
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)C1CCCCCCC1
InChIKey: ILNZKSKVPVFRCQ-YADHBBJMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 368.52, ALogP 3.85, HBA 3, HBD 2, PSA 66.56, QED 0.84
Compound (SMILES): N[C@H](Cn1oc(=O)[nH]c1=O)C(=O)O
InChIKey: ASNFTDCKZKHJSW-UWTATZPHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 457.31, ALogP 2.96, HBA 4, HBD 2, PSA 84.66, QED 0.68
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: XYCFQVBXPXZQIR-UXHICEINSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.48, ALogP 3.33, HBA 4, HBD 4, PSA 87.38, QED 0.62
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1
InChIKey: UOEZXEPRJCDCKU-KSZLIROESA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.46, ALogP 1.88, HBA 4, HBD 4, PSA 95.58, QED 0.64
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)C1CCC2C1
InChIKey: KDPXEJGRLUVMJN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 42.2 nM (pChEMBL 7.380000114440918)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (AChE) of human red blood cell (type XIII) by modified radiometric AChE assay
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 306.45, ALogP 4.54, HBA 2, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): COC(=O)CCCCC1C(c2ccccc2)CC2CCC1N2C
InChIKey: QZJLFRGBMANQJJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 315.46, ALogP 3.99, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CN1C2CCC1C(CCCc1ccccc1)C(c1ccccc1)C2
InChIKey: RLMZUHBCDKPCHQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.49, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CN1C2CCC1C(/C=C/CO)C(c1ccccc1)C2
InChIKey: BAROFIYZXNPKFU-VMPITWQZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Compound was evaluated for its ability to displace [3H]WIN-35428 from dopamine transporter in rat caudate putamen tissue
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 257.38, ALogP 2.8, HBA 2, HBD 1, PSA 23.47, QED 0.84
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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 partially purified thymidylate synthase (TS)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
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 M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M1 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.4, ALogP 3.59, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): N[C@H](C1CCCCCCC1)[C@H](O)C(=O)NNC(=O)c1cccc(Cl)c1
InChIKey: YWDRUAJKAXUGGS-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.88, ALogP 2.15, HBA 4, HBD 4, PSA 104.45, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc(NS(C)(=O)=O)ccc2NC(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: XUWWHXCURAQQJE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 482.56, ALogP 3.64, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): CN1C2CCC1C(CCCO)C(c1ccccc1)C2
InChIKey: UWVPIELOVLRQGC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from dopamine transporter (DAT) in Rat Caudate Putamen
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.39, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCSCC[C@@H](N)[C@H](O)C(=O)NOc1ccccc1
InChIKey: QLTQDNNSWQOSAM-NEPJUHHUSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 240.35, ALogP 1.14, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCS(=O)(=O)C1
InChIKey: OUVNHYJQZHXCCD-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 547.76, ALogP 2.3, HBA 6, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCSC1
InChIKey: PMFDBJMZGOMLEP-FBQZJRKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 515.76, ALogP 3.62, HBA 5, HBD 3, PSA 81.67, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: FGWACVODRFNWJZ-OAQYLSRUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain at a pH of 6.5
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: The compound was tested for its activity to inhibit the binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig brain at a pH of 6.5
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 399.52, ALogP 3.42, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNC(=O)c1ccc2ccccc2c1
InChIKey: SCHULVMVBFIOML-MSOLQXFVSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 355.44, ALogP 1.87, HBA 4, HBD 4, PSA 104.45, QED 0.63
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(C)c3C)c2cc1OC
InChIKey: RFCVPQHWOCVMOE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 456.59, ALogP 7.7, HBA 5, HBD 1, PSA 52.61, QED 0.32
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 401.51, ALogP 4, HBA 2, HBD 1, PSA 64.04, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(C)c3)c2cc1OC
InChIKey: CIPUKNGOIHCNMI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 442.56, ALogP 7.39, HBA 5, HBD 1, PSA 52.61, QED 0.34
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: 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 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 830.94, ALogP -1.39, HBA 11, HBD 10, PSA 295.61, QED 0.07
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)C)cc4)cc3)c2cc1OC
InChIKey: ZOZFANGNXJDGKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.51, ALogP 6.91, HBA 5, HBD 1, PSA 52.61, QED 0.36
Compound (SMILES): N[C@H](CC1CCCCC1)[C@H](O)C(=O)NNc1cccc2ccccc12
InChIKey: GWIZEFHTWKRISS-MJGOQNOKSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 477.61, ALogP 5.67, HBA 2, HBD 1, PSA 64.04, QED 0.32
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3F)c2cc1OC
InChIKey: DRSXYMINBGBLTF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 446.52, ALogP 7.22, HBA 5, HBD 1, PSA 52.61, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)c(F)c3)c2cc1OC
InChIKey: IKMYMZQUFKFVBF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.52, ALogP 7.22, HBA 5, HBD 1, PSA 52.61, QED 0.34
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3C)c2cc1OC
InChIKey: OBTRDAAIHRTGOL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 7.39, HBA 5, HBD 1, PSA 52.61, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1
InChIKey: UFYIVEOZRGBURP-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.51, ALogP 3.09, HBA 3, HBD 2, PSA 81.75, QED 0.8
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1CCOCC1
InChIKey: ZQFOUXRMQZZLKL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 557.69, ALogP 6.15, HBA 8, HBD 2, PSA 85.31, QED 0.24
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)ccnc2cc1OCC(O)CN1CCCCC1
InChIKey: TYILTPXOEDGRFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 555.72, ALogP 7.3, HBA 7, HBD 2, PSA 76.08, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1=CCCS(=O)(=O)C1
InChIKey: DNMLCVFVEQOMQW-HEMJVKPTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 559.77, ALogP 2.62, HBA 6, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCS(=O)(=O)C1
InChIKey: KFJVWUDSQUTRTN-YECVLQETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 Protease
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 561.79, ALogP 2.7, HBA 6, HBD 3, PSA 115.81, QED 0.45
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NNc1ccccc1
InChIKey: BMSULXPPFNRUDC-KGLIPLIRSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 277.37, ALogP 1.4, HBA 4, HBD 4, PSA 87.38, QED 0.61
Compound (SMILES): N[C@H](C1CCCCC1)[C@H](O)C(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: ABXBCVWIDFNIFI-CVEARBPZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.3, ALogP 2.92, HBA 3, HBD 3, PSA 75.35, QED 0.73
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 1000 nM (pChEMBL 6)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Ability to inhibit the binding of [125I]CCK-8 to Cholecystokinin type A receptor in rat pancreas.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
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]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 71.6 nM (pChEMBL 7.139999866485596)
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]-cocaine binding to Cocaine receptor in rat striatal membranes.
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
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), Mus musculus
UniProt: P00375
Assay: In vitro inhibitory activity against L1210 dihydrofolate reductase in rodent neoplastic cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
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 mediated [3H]-L-serine uptake at high affinity component in rat hippocampal astrocytes after 5 mins by beta counting analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 131.13, ALogP -1.21, HBA 3, HBD 3, PSA 69.56, QED 0.42
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
InChIKey: DADGRMXRJNOWCG-IRGGMKSGSA-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 = 3.79 nM (pChEMBL 8.420000076293945)
Descriptors: MW 974.96, ALogP -0.21, HBA 16, HBD 12, PSA 418.55, QED 0.04
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)s3)ccc2n1
InChIKey: DAFVIMGKFAUMQB-ACRUOGEOSA-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 = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 716.73, ALogP 1.09, HBA 12, HBD 8, PSA 285.75, QED 0.09
Compound (SMILES): CCCCN(CCCC)CCCOc1cccc2ccccc12
InChIKey: NQZNLSCRKAWAGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.56, ALogP 0.49, HBA 6, HBD 2, PSA 126.64, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Cc2cccc(-n3c(=O)c4c(C)onc4c4c(Cl)cccc43)c2)cc1
InChIKey: DTTBWUSVRGKJHN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: In vitro for its inhibitory activity against MRP1-transfected HeLa-T5 cell line in the presence of doxorubicin
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 457.92, ALogP 5.58, HBA 5, HBD 1, PSA 77.13, QED 0.38
Compound (SMILES): COc1cc2c(Nc3cccc4c3OC(F)(F)O4)ncnc2cc1OCCCN1CCOCC1
InChIKey: FAHZCDZKARBAIS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.46, ALogP 3.8, HBA 9, HBD 1, PSA 87.2, QED 0.49
Compound (SMILES): COc1cc2c(Nc3c(F)ccc4c3OCO4)ncnc2cc1OCCCN1CCOCC1
InChIKey: IRRKXQSEZMFNPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibitory concentration against src-tyrosine kinase
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Concentration which produces 50% inhibition of human Carbonic anhydrase II
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.46, ALogP -0.56, HBA 7, HBD 2, PSA 132.79, QED 0.68
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)CCCCN
InChIKey: UTZANZDVXKQHCJ-WOPDTQHZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Compound was evaluated for its inhibitory potency against purified membrane bound rat brain Aminopeptidase
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 303.4, ALogP -0.49, HBA 6, HBD 4, PSA 127.67, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@H]1C[C@H](C(=O)N(CCC)Cc2ccc(Oc3ccccc3)cc2)[C@H](C(=O)O)[C@H]1C(=O)O
InChIKey: IZTGJWDQNQVQPP-BQYLNSIHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 692.81, ALogP 7.49, HBA 6, HBD 2, PSA 133.68, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)[C@H](N)C1CCCCC1)c1cccc2ccccc12
InChIKey: RNZWARVXZXIRLL-KPOBHBOGSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.35, ALogP 0.23, HBA 4, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): CN(Cc1cccc2ccccc12)C(=O)[C@@H](O)[C@H](N)C1CCCCC1
InChIKey: OARYGKHUDPRMIF-UXHICEINSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 340.47, ALogP 3.07, HBA 3, HBD 2, PSA 66.56, QED 0.88
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human recombinant Dipeptidylpeptidase IV
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against human methionine aminopeptidase-2
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 278.35, ALogP 1.37, HBA 4, HBD 3, PSA 84.58, QED 0.71
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)Nc1ccc2c(c1)CN(CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)N2
InChIKey: VYAYICSGIZHEJX-WYLSNLDWSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for Angiotensin II receptor type 2 using [125I]- Ang II in pig uterus myometrium
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 994.08, ALogP -0.71, HBA 13, HBD 12, PSA 382.98, QED 0.02
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 595 nM (pChEMBL 6.21999979019165)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
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: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration producing half-maximal inhibition of specific binding of [125I]- CCK-8 to CCK receptors on mouse pancreatic membranes (CCK-A)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 623.75, ALogP 4.11, HBA 5, HBD 4, PSA 132.63, QED 0.19
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3)c2cc1OC
InChIKey: ZFEIMDPIYGTSHI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: In vitro inhibition against autophosphorylation of Fibroblast growth factor receptor 2 in the human scirrhous gastric carcinoma cell line
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.53, ALogP 7.09, HBA 5, HBD 1, PSA 52.61, QED 0.36
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 1.54, HBA 2, HBD 1, PSA 64.04, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccc(C)cc3)CCCCC2)C(=O)O)cc1
InChIKey: PLQYIPNBZHAKRA-SANMLTNESA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]-VCAM-Ig binding to human integrin alpha4-beta7 receptor in RPMI-8866 cells
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 535.66, ALogP 4.96, HBA 5, HBD 2, PSA 109.77, QED 0.4