lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2c3cc(O)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: BJSXTKDRYZUWEL-VJBWXMMDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.42, ALogP 4.11, HBA 5, HBD 2, PSA 85.22, QED 0.68
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCCC3)CC1
InChIKey: WLVCZYGIAIOYFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Ability to displace [3H]5-HT bound to 5-hydroxytryptamine 1B receptor in rat striatum
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 281.4, ALogP 2.87, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC(COc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)NO
InChIKey: ADLXGSBFAAQQTN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 296.33, ALogP 2.75, HBA 4, HBD 2, PSA 82.35, QED 0.66
Compound (SMILES): C[C@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-PEHGTWAWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): C[C@@H]1OCC2(CN3CCC2CC3)O1
InChIKey: NUCNXJPAVKOMRW-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M2 in guinea pig heart using (-)-[3H]-QNB as radioligand
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 183.25, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.56
Compound (SMILES): O=C1c2ccccc2CN1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIKey: HDAOSJDKRACLFF-AATRIKPKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 404.54, ALogP 3.63, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: MGSHGXWTVFBUSC-ZNZIZOMTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 446.5, ALogP 5.19, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): N#C/C(=C\c1ccc(Oc2ccccc2)c(I)c1)c1ccccn1
InChIKey: BQWIFXVHBXNNOI-FOWTUZBSSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-I stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.24, ALogP 5.54, HBA 3, HBD 0, PSA 45.91, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCNC(=O)NO)cc2)cc1
InChIKey: YBEJDLYIFZAISG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.31, ALogP 2.29, HBA 4, HBD 3, PSA 94.38, QED 0.45
Compound (SMILES): CCC/N=N\CCCN1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: PJUBEHCJUMFFBQ-MRCUWXFGSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against recombinant Trypanosoma cruzi (Trypanosoma cruzi) Trypanothione reductase (linear competitive type)
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 345.9, ALogP 6.2, HBA 4, HBD 0, PSA 27.96, QED 0.46
Compound (SMILES): COc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: NOJIQYLBNRETQN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.48, ALogP 2.63, HBA 6, HBD 1, PSA 99.62, QED 0.28
Compound (SMILES): CN1C(=O)N(CC(COc2cccc(-c3ccc(C#N)cc3)c2)N(O)C=O)C(=O)C1(C)C
InChIKey: OTHBKTUWXHXMSY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.47, ALogP 2.49, HBA 6, HBD 1, PSA 114.18, QED 0.29
Compound (SMILES): CC1(C)NC(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C1=O
InChIKey: UZBOAJFAUCURIC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.44, ALogP 2.15, HBA 6, HBD 2, PSA 122.97, QED 0.29
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: FRQKYYNHZICJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of Mitogen-activated protein kinase p38 beta
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.47, ALogP 4.35, HBA 4, HBD 2, PSA 71.84, QED 0.72
Compound (SMILES): CCN1C(=O)N(CC(COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: XJIQVSMHQQCBEO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.5, ALogP 2.88, HBA 6, HBD 1, PSA 114.18, QED 0.27
Compound (SMILES): COc1ccc2c(C[C@@H]3NC(=O)[C@@H]4CCCN4C3=O)c(CC=C(C)C)[nH]c2c1
InChIKey: XNRPVPHNDQHWLJ-PMACEKPBSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Displacement of [3H]rosiglitazone from recombinant human C-terminal His-tagged MitoNEET cytosolic domain (32 to 108 residues) expressed in Escherichia coli BL21 by Cheng-Prusoff analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 381.48, ALogP 2.72, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: IDEHCMNLNCJQST-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.88, ALogP 3.29, HBA 3, HBD 2, PSA 72.19, QED 0.72
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
InChIKey: ZQTVCQIJTREKSP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3cccs3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: ZFNITODUSPHELT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.49, ALogP 2.68, HBA 6, HBD 1, PSA 90.39, QED 0.31
Compound (SMILES): N[C@H](C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-ZETCQYMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): CN1C(=O)N(CC(COc2ccc(-c3ccco3)cc2)N(O)C=O)C(=O)C1(C)C
InChIKey: WCKLNALJHKEBOA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.42, ALogP 2.21, HBA 6, HBD 1, PSA 103.53, QED 0.31
Compound (SMILES): N[C@@H](C[C@H](CCCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.43, ALogP 3.49, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): N[C@@H](C[C@H](CC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: LSXSDBGWRLZZIR-RDJZCZTQSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 327.38, ALogP 2.71, HBA 3, HBD 3, PSA 100.62, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ccc(F)cc1F)C(=O)CC2
InChIKey: HDUWKQUHMUSICC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 in human U937 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.41, ALogP 3.62, HBA 4, HBD 1, PSA 63.24, QED 0.89
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1ncccc1Cl)C(=O)CC2
InChIKey: MMEYELFGJMQHKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.87, ALogP 3.39, HBA 5, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): N#C/C(=C\c1ccc(O)cc1)c1ccccn1
InChIKey: MYYUZGQPEYHJTC-FMIVXFBMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-I stimulated MCF-7 human breast tumor cell proliferation
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 222.25, ALogP 2.85, HBA 3, HBD 1, PSA 56.91, QED 0.79
Compound (SMILES): CN(C)CC#CCN1CCCC1=O
InChIKey: VFCXPAQOWQSKLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 180.25, ALogP 0.17, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)O[C@@H]1CN2CCC1CC2
InChIKey: HBNLYLTXNASDDE-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: 5-hydroxytryptamine 4 receptor agonist activity as increased response to electrical stimulation in guinea pig ileum
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.78, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc2c(cc1Sc1nccs1)C(=O)CC2
InChIKey: DXXOQPYKXLLPNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.79, HBA 6, HBD 1, PSA 76.13, QED 0.93
Compound (SMILES): C=Cc1ccc(-c2ccc(OCC(CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1
InChIKey: XCGVYWMKRYFDJR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human Matrix metalloprotease-2.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 437.5, ALogP 3.26, HBA 5, HBD 1, PSA 90.39, QED 0.28
Compound (SMILES): Cc1nc(Sc2cc3c(cc2NS(C)(=O)=O)CCC3=O)sc1C
InChIKey: PNSZRMPAQOOLTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of purified recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.51, ALogP 3.41, HBA 6, HBD 1, PSA 76.13, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC3)cc1.[Cl-]
InChIKey: VDALIBWXVQVFGZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of human recombinant CXCR3
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 495.69, ALogP 6.78, HBA 2, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1.O=P(O)(O)O.O=P(O)(O)O
InChIKey: GJOHLWZHWQUKAU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccc1)Nc1ccccc1
InChIKey: WAGLEYZONOCKDK-IZLXSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 513.71, ALogP 4.77, HBA 3, HBD 3, PSA 59.64, QED 0.4
Compound (SMILES): CC1CN(c2ccc3cc([N+](=O)[O-])ccc3n2)CCN1
InChIKey: WIRIBEHWECMIRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]citalopram binding to Serotonin transporter of rat cerebral cortex
Measurement: Ki = 22.19 nM (pChEMBL 7.650000095367432)
Descriptors: MW 272.31, ALogP 1.94, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.38, ALogP 3.77, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): N/C(=N\O)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCC2)cc1
InChIKey: SAIGVFQIHXWUBA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 481.58, ALogP 3.24, HBA 5, HBD 3, PSA 128.33, QED 0.22
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1
InChIKey: CRKWADRIYCMTBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]spiperone from rat striatum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 4.05, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 300.47, ALogP 5.07, HBA 3, HBD 0, PSA 15.6, QED 0.57
Compound (SMILES): CC(=O)N(O)CCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: ZOQRCAUTYNYRRI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.33, ALogP 2.84, HBA 4, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): CN1CCN(c2nc3ccccc3c(-c3ccccc3)c2COC(=O)c2ccccc2)CC1
InChIKey: XCIRQPUTPHXDOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor of rat striatum
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.54, ALogP 5.01, HBA 5, HBD 0, PSA 45.67, QED 0.41
Compound (SMILES): O=C(O)[C@@H]1C[C@@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-HRFVKAFMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): CN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: HOMWNUXPSJQSSU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 227.31, ALogP 1.99, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): O=C1c2ccccc2CCC12CCN(Cc1ccccc1)CC2
InChIKey: PZWPPSAANHYITK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for its binding affinity towards Dopamine receptor D2 using [3H]spiperone from rat striatum
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.42, ALogP 4.1, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCC(=O)NO)cc2)cc1
InChIKey: XZWFHJUEAVOHHG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 282.3, ALogP 2.5, HBA 4, HBD 2, PSA 82.35, QED 0.65
Compound (SMILES): Cn1cncc1C(OCc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: ZBRVJLSHNVWEKS-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: Q5EAD5
Assay: Inhibition of [3H]FPP transfer to biotin K-ras peptide (KKSKTKCVIM) catalyzed by bovine GGTase-I
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 454.53, ALogP 6.29, HBA 5, HBD 0, PSA 74.63, QED 0.3
Compound (SMILES): CC=C=CCN(C)C
InChIKey: IUZPNQIHEXSIHB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: In vitro inhibition of bovine monoamine oxidase B.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 111.19, ALogP 1.28, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2ccc2ccccc23)CC1
InChIKey: ASUOWQNSLNMXFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 327.43, ALogP 4.29, HBA 3, HBD 0, PSA 19.37, QED 0.49
Compound (SMILES): c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2
InChIKey: PEYUIKBAABKQKQ-WZBLMQSHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.36, ALogP 3.22, HBA 6, HBD 0, PSA 55.38, QED 0.83
Compound (SMILES): COC(=O)/C=C/C=C/c1ccc2c(c1)OCO2
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Mus musculus
UniProt: Q8BW75
Assay: Inhibition of mouse brain MAOB
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 232.24, ALogP 2.16, HBA 4, HBD 0, PSA 44.76, QED 0.45
Compound (SMILES): COc1cc(O)ccc1CN1CCC[C@@H]1C/N=C(\S)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1
InChIKey: XRVWCDCCYFTKBD-SXOMAYOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1
InChIKey: RFJSQAZBRWXDMS-QBPKDAKJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 58.05 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: CFNLVCZTXBNJGL-QBPKDAKJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 440.47, ALogP -0.15, HBA 8, HBD 3, PSA 134.63, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCN(O)C=O)cc2)cc1
InChIKey: MJDJFIONJBJENE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of Matrix metalloprotease-3
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 282.3, ALogP 2.45, HBA 4, HBD 1, PSA 73.56, QED 0.5
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: MXXWOMGUGJBKIW-YPCIICBESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA alpha1beta2gamma2 receptor (unknown origin) stably expressed in CHO cells assessed as activation of GABA-induced response in presence of GABA by FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): O=C(O)c1cc(O)c(O)c(O)c1
InChIKey: LNTHITQWFMADLM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 170.12, ALogP 0.5, HBA 4, HBD 4, PSA 97.99, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]2C(=O)NO)cc1
InChIKey: WSWMIGCNSWBCNT-KBUPBQIOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.41, ALogP -1.95, HBA 8, HBD 5, PSA 156.63, QED 0.22
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: NXWFYCXTAINJMY-BRSBDYLESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 454.5, ALogP 0.5, HBA 8, HBD 2, PSA 123.63, QED 0.36
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@@H](O)[C@H](OC)[C@@H]2C(=O)NO)cc1
InChIKey: WZZROHGXDJBEMY-KLHDSHLOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human matrix metalloprotease-3
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 414.44, ALogP -1.3, HBA 8, HBD 4, PSA 145.63, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1C[C@H](C(=O)O)N1
InChIKey: JMVIGOFRIJJUAW-WSOKHJQSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 145.11, ALogP -1.11, HBA 3, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: ZVBJVGBGWLUEOH-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory binding affinity for phenylethanolamine N-methyl-transferase (PNMT)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 354.83, ALogP 3.12, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CCOP(=O)(OCC)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: PEIDQIXMQRLFHH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against Human leukocyte elastase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.3, ALogP 1.99, HBA 7, HBD 0, PSA 99.21, QED 0.69
Compound (SMILES): CO[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: IXDUVZSLQPFQQK-OOZYFLPDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity against HSV-1 Thymidine kinase
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 242.23, ALogP -0.9, HBA 6, HBD 2, PSA 93.55, QED 0.7
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YOKBGCTZYPOSQM-HPSWDUTRSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I-C5a] from C5a receptor in human PBMC by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 896.11, ALogP 1.32, HBA 8, HBD 9, PSA 275.1, QED 0.07
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2Cl)cc1)C(=O)O
InChIKey: FOBMKXTWIQBNJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 458.91, ALogP 2.1, HBA 8, HBD 6, PSA 176.48, QED 0.28
Compound (SMILES): CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
InChIKey: SMVMSLPPAGGLDL-ZZTDLJEGSA-N
Target: Rhizopuspepsin (SINGLE PROTEIN), Rhizopus microsporus var. chinensis
UniProt: P06026
Assay: Inhibition of Rhizopus chinensis pepsin
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.67, ALogP 2.16, HBA 6, HBD 4, PSA 133.83, QED 0.26
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: HEUAKNQPRZZHJT-ORIKXAIESA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.41, ALogP 5.44, HBA 3, HBD 3, PSA 66.15, QED 0.32
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cccc(O)c2[C@@H]1C
InChIKey: ZNLWDIZBTNNEHH-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity towards human Dopamine receptor D2A was determined in mouse fibroblast LtK cells using [3H]raclopride
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 261.41, ALogP 3.93, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1
InChIKey: SEBIKUOIXHBWMY-FEROLFGZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.61, ALogP 2.77, HBA 4, HBD 3, PSA 101.45, QED 0.61
Compound (SMILES): CC1OC2(CCN(C)CC2)CC1=O
InChIKey: OODDNJQTVFMGCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its affinity towards Muscarinic acetylcholine receptor M2, using [3H]- N-methyl-scopolamine, a radioligand displacement assay in rat heart membranes
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 183.25, ALogP 0.83, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: BYMUUJOFYVSRBW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.42, ALogP 2.15, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): [N-]=[N+]=Nc1ccc2c(c1)CNC(CF)C2
InChIKey: GXRFPLDHBNRCFW-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 206.22, ALogP 2.61, HBA 2, HBD 1, PSA 60.79, QED 0.45
Compound (SMILES): CCCc1c(OCCCSc2ccc(C(O)[C@@H](C)CC(=O)[O-])cc2)ccc(C(C)=O)c1O.[Na+]
InChIKey: HYMFDMFIXDCBBD-ROMIFTKDSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Compound was tested for inhibition of radioligand [3H]LTC4 binding to Cysteinyl leukotriene D4 receptor in guinea pig lung membranes
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 460.59, ALogP 5.25, HBA 6, HBD 3, PSA 104.06, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CN(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1
InChIKey: SDAOBYDAFNNPLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 479.61, ALogP 3.82, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1NCCO
InChIKey: SURCGQGDUADKBL-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 16 (SINGLE PROTEIN), Homo sapiens
UniProt: P08138
Assay: Competitive binding against Nerve growth factor to p75-NGF receptor in PC12 cells
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 301.26, ALogP 0.84, HBA 6, HBD 2, PSA 112.78, QED 0.49
Compound (SMILES): NCCCC(NC(=O)c1ccc(OCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: DGBCLPLMYXTEEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.45, ALogP 1.42, HBA 8, HBD 5, PSA 173.68, QED 0.34
Compound (SMILES): Nc1c2ccccc2nc2ccccc12
InChIKey: XJGFWWJLMVZSIG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 11746.3 nM (pChEMBL 4.929999828338623)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1
InChIKey: SYJMIXHRYXUAGD-FEROLFGZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human serine protease (Trypsin)(2143*)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 460.71, ALogP 3.72, HBA 4, HBD 3, PSA 101.45, QED 0.54
Compound (SMILES): COc1ccc(Cn2ccc(C)c(NC(=O)[C@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
InChIKey: OGCLKLYODLMLLI-UMSFTDKQSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56lck SH2 domain site
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 673.81, ALogP 6.37, HBA 6, HBD 3, PSA 126.73, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)CNC(CF)C2
InChIKey: JATJBEWEQNLJRG-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Inhibitory constant against bovine phenylethanolamine N-methyl-transferase
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 399.29, ALogP 3.23, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1O
InChIKey: UZPYPPGLDSPJQD-SXOMAYOGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 559.74, ALogP 4.9, HBA 5, HBD 4, PSA 89.43, QED 0.18
Compound (SMILES): COc1cccc(CN2CCC[C@@H]2C/N=C(\S)N2Cc3ccccc3C[C@H]2CNC(=O)Nc2ccccc2)c1OC
InChIKey: AKLJLFUKFIPLSF-IZLXSDGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 573.76, ALogP 5.2, HBA 5, HBD 3, PSA 78.43, QED 0.19
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](OCCc3ccccc3)O2)c(=O)[nH]c1=O
InChIKey: QWKLAUCYLYKQHF-LZWOXQAQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity against HSV-1 Thymidine kinase
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 332.36, ALogP 0.71, HBA 6, HBD 2, PSA 93.55, QED 0.84
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIKey: MJDINJZUFSVWFM-RZJIVJKBSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.45, ALogP 4.14, HBA 6, HBD 2, PSA 86.38, QED 0.19
Compound (SMILES): CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C
InChIKey: AFQWTODAHLZPFL-MYGQRMOZSA-N
Target: V-type proton ATPase 116 kDa subunit a 1 (SINGLE PROTEIN), Gallus gallus
UniProt: Q9I8D0
Assay: Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.37, ALogP 4.76, HBA 3, HBD 2, PSA 57.36, QED 0.41
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CC2CCC3C2)CC1
InChIKey: SRTWNZVLIRBNGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Ability to displace [3H]5-HT bound to 5-hydroxytryptamine 1B receptor in rat striatum
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.44, ALogP 3.43, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): O=C1c2ccccc2CN1C/C=C\CN1CCN(c2nsc3ccccc23)CC1
InChIKey: HDAOSJDKRACLFF-WAYWQWQTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 404.54, ALogP 3.63, HBA 5, HBD 0, PSA 39.68, QED 0.61
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(N)c3c2Cl)cc1)C(=O)O
InChIKey: RNMQMBNCCZQTPR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.92, ALogP 1.98, HBA 8, HBD 6, PSA 182.27, QED 0.28
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C/CN1CCN(c2nsc3ccccc23)CC1
InChIKey: KYIHOKVBWAILAC-AATRIKPKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 56.75, QED 0.47
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(C(C)(C)C)cc1
InChIKey: XADPOCNZKTWWIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.49, ALogP 5.2, HBA 5, HBD 0, PSA 70.19, QED 0.41
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOC(c1ccccc1)c1ccc(F)cc1
InChIKey: RSDZJEMJVDJEEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound dose required to inhibit HIV-1 reverse transcriptase enzyme(rRT) activity
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.37, ALogP 4.05, HBA 5, HBD 0, PSA 70.19, QED 0.47
Compound (SMILES): NCCCC(NC(=O)c1ccc(OCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: SNIPEOYFUCJJCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 410.43, ALogP 1.84, HBA 7, HBD 4, PSA 147.66, QED 0.42
Compound (SMILES): C=C[C@@H]1[C@@H](O)C[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O
InChIKey: JCKMCGRZLQGGCS-IRUUMJFPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 442.68, ALogP 7.01, HBA 2, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: LFDFDERYUSRWCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 416.51, ALogP 2.72, HBA 6, HBD 0, PSA 56.75, QED 0.49
Compound (SMILES): COc1ccc([C@@H]2c3ccccc3[C@H](c3ccc(OC)cc3)[C@H]2C(=O)O)cc1
InChIKey: FZNLSLGOBKSDLA-JKHIJQBDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 374.44, ALogP 4.68, HBA 3, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]1c1ccccc1
InChIKey: XEURUJDIFBUEKG-AERCQKQUSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.38, ALogP 4.66, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): NCCCC(NC(=O)c1ccc(SCc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)O
InChIKey: TWMPDTBJNMXLSH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 441.51, ALogP 2.13, HBA 8, HBD 5, PSA 164.45, QED 0.31
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2ccccc2-3)CC1
InChIKey: XZWNYGIFEAIRIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to 5-hydroxytryptamine 2A receptor from rat cortex assayed using [3H]ketanserin as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 329.45, ALogP 3.75, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): NCCCC(NC(=O)c1ccc(SCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: XVWYIOMVJJDIKK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.5, ALogP 2.55, HBA 7, HBD 4, PSA 138.43, QED 0.38
Compound (SMILES): C#C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIKey: ZNNAPEIPLZMQPU-DJLDLDEBSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Binding affinity against HSV-1 Thymidine kinase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.23, ALogP -0.87, HBA 5, HBD 2, PSA 84.32, QED 0.62
Compound (SMILES): O=C1c2ccccc2CN1C1CCC(N2CCN(c3nsc4ccccc34)CC2)CC1
InChIKey: SAUISYWTBAVIOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 432.59, ALogP 4.39, HBA 5, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: UGMOAPLNQIPTAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 432.55, ALogP 3.35, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): CN1CCN(c2cc3c4c(cccc4n2)-c2ccccc2-3)CC1
InChIKey: XTTQFLVFNCITLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor of rat striatum
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.39, ALogP 3.63, HBA 3, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(C(=N)NO)c3)C(=O)N3CCCCC3C)ccc2c1
InChIKey: UWBAFPIFAILSMN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 525.63, ALogP 3.84, HBA 6, HBD 4, PSA 135.06, QED 0.21
Compound (SMILES): COc1ccc([C@H]2c3ccccc3[C@@H](c3ccccc3)[C@@H]2C(=O)O)cc1
InChIKey: MGYLWKSNZPWGEK-FSSWDIPSSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to cloned human ET-B receptor
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.41, ALogP 4.67, HBA 2, HBD 1, PSA 46.53, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)N1C/C=C\CN1CCN(c2nsc3ccccc23)CC1
InChIKey: KYIHOKVBWAILAC-WAYWQWQTSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding at serotonin 5-hydroxytryptamine 1A receptor from rat hippocampus tissue.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.52, ALogP 3.27, HBA 6, HBD 0, PSA 56.75, QED 0.47
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NN(Cc3ccc(C(=N)N)cc3)C(=O)N3CCC(C)CC3)ccc2c1
InChIKey: PAUQKVKGXNIALN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 509.63, ALogP 3.68, HBA 5, HBD 3, PSA 128.82, QED 0.25
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)NO)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: GCPPMBSGYIARDA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1OCCOCCOc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: BALOCXKMXYPXEC-ZEQRLZLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.67, ALogP 2.64, HBA 9, HBD 4, PSA 110.67, QED 0.2
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCc2sccc2-3)CC1
InChIKey: UQLASFOWQSFVMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor of rat hippocampus tissue.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.48, ALogP 3.81, HBA 4, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): COC(=O)N1CCN(c2ccnc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIKey: NVYMEDQKBQMAKF-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding against the partially purified human Inducible nitric oxide synthase
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.5, ALogP 1.35, HBA 10, HBD 1, PSA 123.94, QED 0.56
Compound (SMILES): CC1CCN(C(=O)N(Cc2ccc(C(=N)NO)cc2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KXJCWRLQLZOYIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki > 68000 nM (pChEMBL 4.166999816894531)
Descriptors: MW 495.61, ALogP 3.69, HBA 5, HBD 4, PSA 125.83, QED 0.24
Compound (SMILES): CC1CCN(C(=O)N(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: WXLILDXQUZIWFM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.61, ALogP 3.67, HBA 4, HBD 3, PSA 119.59, QED 0.28
Compound (SMILES): CC1(C)CNc2c(cccc2S(=O)(=O)NC(Cc2nc3ccccc3s2)C(=O)N2CCC(CCF)CC2)C1
InChIKey: QAQMESYTRBVRBT-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against Serine protease chymotrypsin
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 558.75, ALogP 4.78, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOc1ccc(Cc2nc3cc(NC(=O)/C=C/C(=O)OC)ccc3n2CCN(CC)CC)cc1
InChIKey: NIHXAEHUKKYQEW-CCEZHUSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.59, ALogP 4.04, HBA 7, HBD 1, PSA 85.69, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=C=S)ccc3n2CCN(CC)CC)cc1
InChIKey: QIIKEXXYYPDZHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.57, ALogP 5.1, HBA 6, HBD 0, PSA 42.65, QED 0.35
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NC(=O)CBr)cc2)CC1
InChIKey: BJAUVSZJAWLQJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was evaluated against [3H]dalamid binding to rat brain membranes (mu opiate receptors).
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 472.43, ALogP 4.47, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
InChIKey: HPZJMUBDEAMBFI-WTNAPCKOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 by displacement of radioligand [3H]DSLET in rat brain membrane
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 513.6, ALogP -0.94, HBA 7, HBD 6, PSA 174.09, QED 0.2
Compound (SMILES): NCCCC(N)(C(=O)O)C(F)F
InChIKey: VLCYCQAOQCDTCN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): NCCCC(N)(CF)C(=O)O
InChIKey: PYSFCFGTQFSVRE-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: The apparent dissociation constant for irreversible inhibition of rat liver ornithine decarboxylase (ODC)
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 164.18, ALogP -0.52, HBA 3, HBD 3, PSA 89.34, QED 0.51