lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIKey: GUTOLGNDDZQEHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.61, ALogP 3.63, HBA 5, HBD 0, PSA 39.26, QED 0.58
Compound (SMILES): N=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1cccc(Cl)c1
InChIKey: VKCNIWCVZYBZON-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.83, ALogP 5.39, HBA 3, HBD 2, PSA 61.66, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: CSKGFHNQMOIAFM-SFTDATJTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 3.25, HBA 4, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)c4ncccc24)CCCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3=O)cc1
InChIKey: YWTNGZUIJQQAKN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tachykinin receptor 1 antagonistic activity as ability to inhibit [125I]BH-SP binding in human IM-9 cells (lymphoblast cells)
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 559.51, ALogP 6.85, HBA 4, HBD 0, PSA 55.2, QED 0.26
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MUZOAQPSQBMUFS-FXRUNAACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 975.16, ALogP 2.32, HBA 10, HBD 9, PSA 292.45, QED 0.05
Compound (SMILES): COc1cc(Nc2ncnc3cc(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: PRWLJVUZPGQTGF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.23, ALogP 4.71, HBA 6, HBD 1, PSA 65.5, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Br)ccc3[nH]2)CC1
InChIKey: UNZKXQGDHWYPDV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity towards human histamine H4 receptor was determined by [3H]Na-methylhistamine binding to SK-N-MC cell membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 322.21, ALogP 2.32, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: LHWOHGLWUXQYSV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.55, ALogP 5.42, HBA 3, HBD 1, PSA 30.49, QED 0.51
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: RDDTTZUMDKWHJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 472.54, ALogP 5.08, HBA 6, HBD 1, PSA 81.01, QED 0.34
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: MTHAAFJWKDKWDN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 8680 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.52, ALogP 4.58, HBA 6, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: XVJDMVSHDMGRQA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 396.44, ALogP 3.41, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): Cc1cc(C)c(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c(C)c1
InChIKey: CPPNLMBHDVESPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 486.66, ALogP 4.24, HBA 5, HBD 0, PSA 39.26, QED 0.54
Compound (SMILES): Cc1cccc(Cl)c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21
InChIKey: QRUGPEXDQDKFIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.88, ALogP 5.7, HBA 3, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): CCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)N(CCC)CCC
InChIKey: ZYIQVNJQTOUZAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.6, ALogP 6.15, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): CCCNC(CCC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ICGIQSVJOURFOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 5.03, HBA 3, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): CC1(C)SSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SNEMTHOGAFLXTE-OLAIZJASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory concentration against electrically evoked contractions of guinea pig ileum longitudinal muscle-myenteric plexus
Measurement: IC50 = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 764.93, ALogP 1.06, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: YMUNYIHDWCEAKU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 531.65, ALogP 6.3, HBA 7, HBD 1, PSA 93.9, QED 0.15
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MPMNMKMHAPCXKH-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 was determined in electrically induced smooth muscle contractions of mouse vas deferens (MVD)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 918.88, ALogP 2.44, HBA 10, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): CCCNC(CC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: PXSSCTFSGMPCKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.5, ALogP 4.64, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): O=C(c1ccccc1)N(C(=O)c1ccccc1)c1nc(-c2ccccn2)cc2ccccc12
InChIKey: GWNBKSYDEHEQNG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 230000 nM (pChEMBL 3.638000011444092)
Descriptors: MW 429.48, ALogP 5.78, HBA 4, HBD 0, PSA 63.16, QED 0.34
Compound (SMILES): CCN1C(=O)c2ccccc2[C@H]1[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JYCLPXSCZKCIMO-YEFUCVGBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of binding of [125I]MPNI to human Tachykinin receptor 3 (NK3) expressed in mouse erythroleukemia cells
Measurement: Ki = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 569.6, ALogP 7.3, HBA 3, HBD 0, PSA 46.61, QED 0.27
Compound (SMILES): c1ccc2c(NCCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: COEYCPFFRLYNSC-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of Equine Butyrylcholinesterase
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 523.79, ALogP 9.09, HBA 4, HBD 1, PSA 37.81, QED 0.16
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4ccccc4ccn23)c(S)cc1Cl
InChIKey: UMDVSDCCSPVKBC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase 1a assessed as release of phosphate from glucose-1- phosphate after 20 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.9, ALogP 3.93, HBA 6, HBD 2, PSA 76.36, QED 0.51
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)cc(-c4ccccc4)oc3c2)c1
InChIKey: ZRALBZBQZUJSPR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.62, ALogP 6.25, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)Nc2ccccc2)c1
InChIKey: JLIDJRGQAIERBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.57, ALogP 6.46, HBA 6, HBD 1, PSA 81.01, QED 0.18
Compound (SMILES): CN(O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O
InChIKey: RITFSVQFPRZDHQ-BQBZGAKWSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on Pseudomonas putida glyoxalase I (GlxI) was determined
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 380.38, ALogP -1.96, HBA 8, HBD 6, PSA 199.36, QED 0.18
Compound (SMILES): COc1c(C#N)cc2ccccc2c1C(=O)N(C)C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OMMDNOFGZYPJCA-GCDXOJGYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of binding of [125I]MPNI to human Tachykinin receptor 3 (NK3) expressed in mouse erythroleukemia cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 662.68, ALogP 7.89, HBA 5, HBD 0, PSA 79.63, QED 0.16
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: GAALWJSKDIUONK-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on Pseudomonas putida glyoxalase I (GlxI) was determined
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.45, ALogP -0.39, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C)C(=O)c1nc2cc(C(N)=O)ccc2o1
InChIKey: YMWRFGBDAARFPT-BKHJTQGXSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Binding affinity towards chymotrypsin
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 779.27, ALogP 3.47, HBA 10, HBD 4, PSA 227.94, QED 0.14
Compound (SMILES): O=C1NCc2nc(Sc3ccccc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: CGOMYLZSVNWUOG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 436.75, ALogP 6.55, HBA 3, HBD 1, PSA 45.23, QED 0.51
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Br)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: IQPLOQWSCZRUCA-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on Pseudomonas putida glyoxalase I (GlxI) was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 521.35, ALogP 0.38, HBA 8, HBD 6, PSA 199.36, QED 0.17
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: DYTNXFSVOOZIHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 507.73, ALogP 6.78, HBA 5, HBD 2, PSA 53.08, QED 0.23
Compound (SMILES): CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1
InChIKey: GDZXNMWZXLDEKG-MRVPVSSYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibitory concentration required to inhibit human phosphodiesterase 3B expressed in Escherichia coli
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 245.28, ALogP 1.51, HBA 3, HBD 2, PSA 70.56, QED 0.83
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(C)c(F)c1
InChIKey: QEEBBVPPVYZDDG-USOMCTOXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor in MMQ cells in rat
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 510.65, ALogP 5.34, HBA 4, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc3ccccc3[nH]2)c(S)cc1Cl
InChIKey: PJORYKXENKUDFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 353.86, ALogP 3.61, HBA 4, HBD 3, PSA 74.85, QED 0.63
Compound (SMILES): O=C(O)C1Cc2c(Cc3ccccc3)cccc2CN1C(=O)C(c1ccccc1)c1ccccc1
InChIKey: DQQVSOQULBELQB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity towards Angiotensin II receptor, type 2 in rat isolated adrenal medullary microsomes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 461.56, ALogP 5.45, HBA 2, HBD 1, PSA 57.61, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c(C(F)(F)F)cc(Cl)cn23)c(S)cc1Cl
InChIKey: SMHTWIVCTDYRNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 457.29, ALogP 4.45, HBA 6, HBD 2, PSA 76.36, QED 0.57
Compound (SMILES): Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: YHSIVKSVNAGOHE-HCBMXOAHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against human trypsin
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 460.43, ALogP 2.69, HBA 7, HBD 2, PSA 138.59, QED 0.19
Compound (SMILES): CNC(=O)C1(N2CCCCC2=O)CCN(CC[C@H](CN(C)C(=O)c2c(OC)c(C#N)cc3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OJNYEFLQZAKWEW-AREMUKBSSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of binding of [125I]MPNI to human Tachykinin receptor 3 (NK3) expressed in mouse erythroleukemia cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 678.66, ALogP 5.87, HBA 6, HBD 1, PSA 105.98, QED 0.29
Compound (SMILES): CS(=O)(=O)O.Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: NQHXCOAXSHGTIA-SKXNDZRYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): O=C1NCc2nc(Sc3ccc(F)cc3Cl)ccc2N1c1c(Cl)cccc1Cl
InChIKey: WDCXQMIUZVKFEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 454.74, ALogP 6.69, HBA 3, HBD 1, PSA 45.23, QED 0.48
Compound (SMILES): COc1ccc(C2CCN(CC[C@H](CN(C)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@+](C)[O-])c1
InChIKey: VHQVJYKYAGBACO-UDKJZQBVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Inhibition of binding of [125I]MPNI to human Tachykinin receptor 3 (NK3) expressed in mouse erythroleukemia cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 662.68, ALogP 7.89, HBA 5, HBD 0, PSA 79.63, QED 0.16
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccccc2[S@+](C)[O-])CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
InChIKey: SJHZTGDJTIZMSK-KPRDSAADSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity against human cloned Tachykinin receptor 3 expressed in MEL cells
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 632.66, ALogP 7.88, HBA 4, HBD 0, PSA 70.4, QED 0.18
Compound (SMILES): CCN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NC)c1
InChIKey: HXQCOCVRUGEICR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: YVQQQWJNOUYSPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: ALPCPHJLBPNALD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.53, ALogP 4.96, HBA 6, HBD 1, PSA 81.01, QED 0.28
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: ZYNRLEQFTJNNFH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory concentration against rat brain acetylcholinesterase AChE
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.57, ALogP 5.13, HBA 7, HBD 1, PSA 93.9, QED 0.23
Compound (SMILES): CCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: LMCMDUCNDONQKJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membranes assessed as hydrolysis of [14C]-anandamide after 30 mins
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.56, ALogP 5.35, HBA 6, HBD 1, PSA 81.01, QED 0.25
Compound (SMILES): CC1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(I)c3)C(=O)CCC2)cc1
InChIKey: QNURTFDBHAQRSI-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of human His-tagged PDE3B catalytic domain expressed in Escherichia coli BL21(DE3) pLysS cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 513.38, ALogP 4.81, HBA 4, HBD 2, PSA 70.56, QED 0.56
Compound (SMILES): CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
InChIKey: CDOZDBSBBXSXLB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.48, ALogP 5.02, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): NC(=O)Oc1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: CIYGMYAGCZLPHC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 479.32, ALogP 5.5, HBA 5, HBD 2, PSA 97.55, QED 0.52
Compound (SMILES): CC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: SZGSGJYBCFJTQE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 462.33, ALogP 6.24, HBA 4, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): COC(=O)c1cc(Cl)c(N2C(=O)NCc3nc(Sc4ccc(F)cc4)ccc32)c(Cl)c1
InChIKey: NAAVOCGXGLOQSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 478.33, ALogP 5.83, HBA 5, HBD 1, PSA 71.53, QED 0.48
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: AJDQQFLYKZABLT-RYUDHWBXSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Binding affinity on Pseudomonas putida glyoxalase I (GlxI) was determined
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.9, ALogP 0.27, HBA 8, HBD 6, PSA 199.36, QED 0.19
Compound (SMILES): CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4cccnc4oc3c2)c1
InChIKey: NTBGNSLILYZHOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 447.49, ALogP 3.96, HBA 7, HBD 1, PSA 93.9, QED 0.32
Compound (SMILES): N[C@H](C(=O)O)c1ccc(O)c(C(=O)O)c1
InChIKey: CHZBCZTXSTWCIG-ZETCQYMHSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 211.17, ALogP 0.17, HBA 4, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-HNOPWVNASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)C1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)Cc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: HIRORZRJMOACBO-ASBWPPIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1331.6
Compound (SMILES): CC(Nc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: QPAIAAWBFFTOPZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from human adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 265.36, ALogP 3.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): c1ccc(-c2ccccc2NCC2=NCCN2)cc1
InChIKey: RJDGUOVDCSODNG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2a-AR expressed in CHO cells assessed as rate of acidification after 240 mins by cytosensor microphysiometric analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 251.33, ALogP 2.77, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nnc3c4scc(C)c4ncn23)c(S)cc1Cl
InChIKey: RMRQBGAYOVPHPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 425.95, ALogP 3.7, HBA 8, HBD 2, PSA 89.25, QED 0.49
Compound (SMILES): O=C(c1ccc(O)c(O)c1)c1nc(O)cc2cc(O)c(O)cc12
InChIKey: JDHSEPKENKFHQF-UHFFFAOYSA-N
Target: Insulin-like growth factor-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P18065
Assay: The compound was tested for binding affinity against insulin-like growth factor binding protein 2
Measurement: Ki = 17.13 nM (pChEMBL 7.769999980926514)
Descriptors: MW 313.26, ALogP 1.99, HBA 7, HBD 5, PSA 131.11, QED 0.36
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: GHMKQBWHPQMXSH-UHFFFAOYSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Concentration required to inhibit activator protein-1(AP-1) mediated transcriptional activation in human Jurkat T-cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 437.65, ALogP 5.44, HBA 3, HBD 1, PSA 54.88, QED 0.5
Compound (SMILES): CC(Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: KJHWRRVSXANANB-MSOLQXFVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(Cc3c[nH]cn3)C1=O)C2
InChIKey: ULDLMDSZWNDNIE-RNWQELCDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of radioligand [3H]oxytocin binding at the oxytocin (OT) receptor in rat uterine tissue
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.74, ALogP 3.38, HBA 5, HBD 2, PSA 115.47, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-YXFRXOEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1345.62
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KFJCJCNPRNZTAX-YNGBKCFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 5570 nM (pChEMBL 5.25)
Descriptors: MW 1333.61
Compound (SMILES): Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
InChIKey: CHHJWCWSVLKSCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity using [32P]5'end-labeled linear 21 mer as substrate incubated for 30 min prior to substrate addition measured after 1 hr
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.96, ALogP 3.53, HBA 8, HBD 3, PSA 115.27, QED 0.41
Compound (SMILES): O=C(O)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards human 5-hydroxytryptamine 1B receptor using [3H]5-HT radioligand
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RIXUVXTZZUBNCB-BMTNGAPESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OJHUMVHGFFHCAD-NWKUAFPDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity towards mouse Opioid receptor delta 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]-DPDGE as radioligand
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1333.61
Compound (SMILES): c1csc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: IPYHSGOSLLXUJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(-c2n[nH]c(C3CC3)c2-c2ccnc3ccccc23)nc1
InChIKey: KUWVOCJVMUNDRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 312.38, ALogP 4.56, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cccc(-c2[nH]nc(C)c2-c2ccnc3ccccc23)n1
InChIKey: AMZUNRUJZDTWPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 1236 nM (pChEMBL 5.909999847412109)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C(=O)c1ccc(O)cc1
InChIKey: KXFJZKUFXHWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P50416
Assay: Inhibition of human CPT1A
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.13, ALogP 0.66, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: KJTYZDORHCDZPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in human polymorphonuclear leukocytes.
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccnc3ccccc23)nc1
InChIKey: NTTXUTQNMJFOSU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Brc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: DIDDNVPEZKJYOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.21, ALogP 4.45, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: ZATZDNPVDSSIMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: UZNTWHBHIHKRLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity against Mitogen-activated protein kinase p38
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 339.32, ALogP 5.31, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 2828 nM (pChEMBL 5.550000190734863)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using M-2420 as substrate preincubated for 1 hr followed by substrate addition incubated for 15 mins by FRET assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 308.33, ALogP 3.84, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against human S-adenosyl-L-homocysteine hydrolase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIEYJJXWPSBIJP-JONZOVCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Inhibitory potency against Opioid receptor mu 1 was determined in electrically induced strips of guinea pig ileum (GPI)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 792.98, ALogP 1.84, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at H1R in guinea pig ileum assessed as inhibition of histamine-induced muscle contraction after 15 mins
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: UACUTZCMVVGDIS-YXOOPPKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 880.01, ALogP -1.23, HBA 11, HBD 11, PSA 330.34, QED 0.13
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C4=NC(C)ON4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: IZWVNIOBAHBJRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.62, ALogP 4.3, HBA 7, HBD 2, PSA 78.43, QED 0.53
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(O)c1n[nH]c2c1CCC2
InChIKey: FCYBBDFUBSEGMX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity against human GPR109a assessed as GTPgammaS binding
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 152.15, ALogP 0.6, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): COc1ccc2ccc(N3CCNCC3)cc2c1
InChIKey: FRTFBUOBLXTGSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity at 5-hydroxytryptamine 1B receptor by measuring the inhibition of forskolin-stimulated cAMP formation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MQHBAUYEIFLTRU-XVVYLEPSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Compound concentration required to reduce HIV-1 Integrase 3'-processing activity by 50%
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.33, ALogP 3.25, HBA 6, HBD 5, PSA 118.22, QED 0.25
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity for rat Histamine H3 receptor by displacing N-[3H]-methylhistamine in SK-N-MC cells was determined
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(O)c1cc[nH]n1
InChIKey: KOPFEFZSAMLEHK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO assessed as D-Serine conversion to H2O2 by spectrophotometric analysis
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 112.09, ALogP 0.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAOA using 5-hydroxytryptamine as substrate pretreated for 1200 secs followed by substrate addition and measured after 3600 secs
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: CPCISRCHDNVGRE-SHHOUWCKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 807.95, ALogP -1.47, HBA 10, HBD 10, PSA 293.04, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ATPLUIZXQQGNRT-BLZAPJNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 0.467 nM (pChEMBL 9.329999923706055)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-ZJKHCNMWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YYWLKPQNTXSHKT-FFIZALLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 856.98, ALogP -0.21, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli Bl21 (DE3) using arachidonic acid as substrate preincubated for 10 mins measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: FYZAGLMEHOJAIB-AVLNBOPFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HCGVYWATRUEXKG-GDFXEKLASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibition of electrically evoked contractions in mouse vas deferens
Measurement: IC50 = 0.712 nM (pChEMBL 9.149999618530273)
Descriptors: MW 919.09, ALogP 0.77, HBA 11, HBD 11, PSA 329.92, QED 0.05