lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCC(=O)C(F)(F)F
InChIKey: ZKJPGCCWKBTIBE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 224.27, ALogP 4.26, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc(O)cc1O
InChIKey: UIAFKZKHHVMJGS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 154.12, ALogP 0.8, HBA 3, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): N/C(S)=N/N=C/c1cc(C#Cc2ccccc2)cs1
InChIKey: AUCIRDVYWSUJGC-CXUHLZMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.4, ALogP 2.73, HBA 3, HBD 2, PSA 50.74, QED 0.29
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(N2CCOCC2)cc1
InChIKey: DFVFKUBRZCCQIT-XNTDXEJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.38, ALogP 1.49, HBA 4, HBD 2, PSA 63.21, QED 0.38
Compound (SMILES): CC/C(=N\N=C(/S)NC(C)C)c1cccc(Br)c1
InChIKey: JZEIBEBBMYJDIJ-FOWTUZBSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.28, ALogP 3.85, HBA 2, HBD 2, PSA 36.75, QED 0.37
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cccc(Cl)c1
InChIKey: MKKISLULTIRJOZ-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 241.75, ALogP 2.7, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): COc1ccc2ccccc2c1/C=N/N=C(/N)S
InChIKey: DXTYDDVJOBCCHE-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 259.33, ALogP 2.43, HBA 3, HBD 2, PSA 59.97, QED 0.38
Compound (SMILES): CN(C)c1ccc(/C=N/N=C(/N)S)c2ccccc12
InChIKey: PODMEVXUBZWAFS-CXUHLZMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.38, ALogP 2.48, HBA 3, HBD 2, PSA 53.98, QED 0.39
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(c2ccnc(CO)n2)CC1
InChIKey: XDTHNROWHAAVPJ-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibitory activity against human SDH
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 301.37, ALogP -1.1, HBA 6, HBD 1, PSA 89.87, QED 0.76
Compound (SMILES): COc1cccc(OC)c1C(=O)N[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO
InChIKey: MLONDWWDPWNWGR-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.53, ALogP 2.57, HBA 8, HBD 3, PSA 140.26, QED 0.29
Compound (SMILES): CCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: QRZDLEJRUISZCE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 464.82, ALogP 7.12, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): Cc1c(C(=O)NN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JTJORYHEPQPVJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.68, ALogP 4.41, HBA 4, HBD 2, PSA 72.94, QED 0.39
Compound (SMILES): CC1=C(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)N(C)C(=O)N1C
InChIKey: JNWYRENLYPYLET-SANMLTNESA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace [125I]- HEAT from human cloned Alpha-1A adrenergic receptor stably expressed in CHO cells.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.59, ALogP 4.8, HBA 3, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): COc1cccc(/C(C)=N/N=C(/N)S)c1
InChIKey: KSFGISBKYIAEAI-KPKJPENVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.3, ALogP 1.66, HBA 3, HBD 2, PSA 59.97, QED 0.35
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)cc1Cl
InChIKey: JQXKFGBOUMZTHL-NTEUORMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.19, ALogP 3.35, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)c(Cl)c1
InChIKey: RVTBBZNNLYWUCX-NTEUORMPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of epimastigote form of Trypanosoma cruzi Tulahuen 2 cruzain assessed as reduction in 7-amino-4-methylcoumarin release incubated for 20 mins folllowed by Z-FR-AMC substrate addition and measured up to 45 mins by fluorometric assay
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 276.19, ALogP 3.35, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): NCCCc1c[nH]cn1
InChIKey: IHDFTEVCMVTMSP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CC(O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: CALZSMZYNXWGJI-UHFFFAOYSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibitory activity against human SDH
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 315.4, ALogP -0.54, HBA 6, HBD 1, PSA 89.87, QED 0.8
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: CALZSMZYNXWGJI-SNVBAGLBSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibitory activity against human SDH
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 315.4, ALogP -0.54, HBA 6, HBD 1, PSA 89.87, QED 0.8
Compound (SMILES): CO[C@@H](C)c1nccc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: GSHKHNWCAPPEQP-NSHDSACASA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: In vitro inhibitory activity against human SDH
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 329.43, ALogP 0.11, HBA 6, HBD 0, PSA 78.87, QED 0.76
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccccc1
InChIKey: GACGSIKNWJRYHP-FMIVXFBMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 207.3, ALogP 2.05, HBA 2, HBD 2, PSA 50.74, QED 0.34
Compound (SMILES): Cn1c(/C=N/N=C(/N)S)cc2ccccc21
InChIKey: QHMNCTCVOBMQLU-NTUHNPAUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 232.31, ALogP 1.76, HBA 3, HBD 2, PSA 55.67, QED 0.35
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCN(C)CC1)C(C)(C)C
InChIKey: JNMVKWZGRSFVRI-HZPDHXFCSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.52, ALogP 0.95, HBA 5, HBD 2, PSA 93.19, QED 0.35
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCOCC1)C(C)(C)C
InChIKey: QNDJIGQHKHPXDW-HUUCEWRRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.48, ALogP 1.03, HBA 5, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2Cl)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: BQYLCESBRUFPJL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 381.91, ALogP 5.05, HBA 4, HBD 1, PSA 41.29, QED 0.69
Compound (SMILES): C[C@@]1(C(=O)N[C@@H](Cc2ccc(-c3ncccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: BFLDDNSQCPEXPM-HOFKKMOUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 587.49, ALogP 4.28, HBA 6, HBD 2, PSA 140.46, QED 0.4
Compound (SMILES): C=CCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: KGQBUHYSVKNHLQ-CHWSQXEVSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.43, ALogP 1.04, HBA 4, HBD 2, PSA 89.95, QED 0.29
Compound (SMILES): C=CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: ABCZDKKGRJFGCA-VXGBXAGGSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.4, ALogP 0.65, HBA 4, HBD 2, PSA 89.95, QED 0.3
Compound (SMILES): CC/C(=N\N=C(\N)S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZJPNWTCCALPCLY-AWQFTUOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 343.3, ALogP 4.08, HBA 2, HBD 2, PSA 50.74, QED 0.28
Compound (SMILES): c1cnc2cc([C@H]3CCCN3)oc2c1
InChIKey: QULUBEZVAACGFX-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 188.23, ALogP 2.25, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CN1CCC[C@H]1c1cc2ncccc2o1
InChIKey: BJFLPKJLIFUESE-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 202.26, ALogP 2.59, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CCCn1c(=O)c2nc(CCNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: QNIVOVVBDSGOEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 465.51, ALogP 1.34, HBA 8, HBD 2, PSA 135.92, QED 0.46
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: VDVSSKIIVMPSPR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.48, ALogP 1.29, HBA 8, HBD 2, PSA 135.92, QED 0.5
Compound (SMILES): CCCn1c(=O)c2nc(CCCCCNC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: ZUXZMCGFZZAESD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.36, ALogP 1.93, HBA 6, HBD 2, PSA 101.78, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CQLHRAHQMMCYBN-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 521.42, ALogP 4.11, HBA 4, HBD 2, PSA 103.78, QED 0.49
Compound (SMILES): CCCC[C@H](CCN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: QBQPXRKMZSXKAH-ZIAGYGMSSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.47, ALogP 1.65, HBA 4, HBD 2, PSA 89.95, QED 0.36
Compound (SMILES): Cc1c(-c2ccc(F)cc2)nc(O)n1C1CCN(Cc2ccccc2)CC1
InChIKey: OLUIVMRSUSSFJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.45, ALogP 4.54, HBA 4, HBD 1, PSA 41.29, QED 0.74
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCC1)C(C)(C)C
InChIKey: NIEXBMNRVYIVII-HUUCEWRRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.48, ALogP 1.79, HBA 4, HBD 2, PSA 89.95, QED 0.37
Compound (SMILES): Oc1nc(-c2ccccc2)cn1C1CCN(Cc2ccccc2)CC1
InChIKey: ULAAUNIOEAKYBR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.44, ALogP 4.09, HBA 4, HBD 1, PSA 41.29, QED 0.78
Compound (SMILES): C#CCN(N)C/C=C/c1ccccc1
InChIKey: TWLCPZOKHROBDM-RMKNXTFCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 186.26, ALogP 1.51, HBA 2, HBD 1, PSA 29.26, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: VYIBPAZWROJPIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.49, ALogP 4.71, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(O)n(C3CCN(Cc4ccccc4)CC3)c2C)cc1
InChIKey: JSOOBIHCFROWDG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Affinity to displace [3H]spiperone from cloned human Dopamine receptor D2 stably expressed in CHO cell lines
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.49, ALogP 4.41, HBA 5, HBD 1, PSA 50.52, QED 0.72
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N1CCCC2CCCCC21)C(C)(C)C
InChIKey: LXPYFULFSRUFCT-CQJJOKNBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.6, ALogP 3.35, HBA 4, HBD 2, PSA 89.95, QED 0.34
Compound (SMILES): CN(CC(CCN1CCC2(CC1)CS(=O)(=O)c1ccccc12)c1cccs1)S(=O)(=O)c1ccccc1
InChIKey: ODUUCTLYVCWWKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.76, ALogP 4.36, HBA 6, HBD 0, PSA 74.76, QED 0.42
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccc(C(F)(F)F)c1
InChIKey: YEXKVPUWSQVAIA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 319.33, ALogP 4.05, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccc(Cl)c1
InChIKey: JHSZVHJFNKXUNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 285.78, ALogP 3.69, HBA 3, HBD 2, PSA 36.42, QED 0.88
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(OC)cc1
InChIKey: RHQXDNOBAWELTR-JLHYYAGUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.33, ALogP 2.05, HBA 3, HBD 2, PSA 59.97, QED 0.36
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Cl)cc1
InChIKey: GFCBKYQQLUJUSR-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.75, ALogP 2.7, HBA 2, HBD 2, PSA 50.74, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CSFJAMJQXZFBLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 422.74, ALogP 5.95, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(CCNC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: OEFKTFICMZQWRC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.28, ALogP 0.76, HBA 6, HBD 2, PSA 101.78, QED 0.64
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)c3cccc(S(=O)(=O)F)c3)[nH]c2n(CCC)c1=O
InChIKey: ZPVVBXADJGZUBV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.45, ALogP 1.62, HBA 8, HBD 2, PSA 135.92, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(NCCCl)[nH]c2n(CCC)c1=O
InChIKey: ASFJVTRGZXEUBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.79, ALogP 1.36, HBA 6, HBD 2, PSA 84.71, QED 0.76
Compound (SMILES): CCCn1c(=O)c2nc(NC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: FBEOSWGQTJLNDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 372.22, ALogP 1.04, HBA 6, HBD 2, PSA 101.78, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: GQDRHVAPMBHMHJ-KUVVFGFCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1114.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: DHSXVBHTRHDVQR-FPIKYVQKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 1128.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: BCSKTPXLEUWETE-PNIVNVQDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 931.08, ALogP 1.13, HBA 11, HBD 11, PSA 311.24, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-FFLXQALNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1129.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(C)(C)S
InChIKey: XUXVQNMSCBTAAT-UHYXEAGPSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1157.43
Compound (SMILES): CCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: OHXQLXLXQHFNAE-VXGBXAGGSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.41, ALogP 0.87, HBA 4, HBD 2, PSA 89.95, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: GKBOWSGQVIXZHX-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.49, ALogP 4.93, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: HQJUSSKANCDJDV-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 605.5, ALogP 4.41, HBA 6, HBD 2, PSA 130.08, QED 0.35
Compound (SMILES): O=C(O)c1cccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)c1
InChIKey: KAGRGOJSNNEPTP-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 591.47, ALogP 4.32, HBA 5, HBD 3, PSA 141.08, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: ZLSOUAKIYFWGAA-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 591.47, ALogP 4.32, HBA 5, HBD 3, PSA 141.08, QED 0.34
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: NLKUJNGEGZDXGO-XVKPBYJWSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.27, ALogP -0.15, HBA 4, HBD 4, PSA 112.65, QED 0.58
Compound (SMILES): C#CCNNCCc1ccccc1
InChIKey: YZWSFMLXYJBZHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 174.25, ALogP 0.96, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): C#CCNNCc1ccccc1
InChIKey: UBHJGMUGSKDVDO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 160.22, ALogP 0.91, HBA 2, HBD 2, PSA 24.06, QED 0.39
Compound (SMILES): C#CCN(N)CCc1ccccc1
InChIKey: YRSPDBZZQRNQQV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 174.25, ALogP 1.04, HBA 2, HBD 1, PSA 29.26, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)O
InChIKey: CSNGNSGPJGKNGF-PEURKWGASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1085.25
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccs1)S(=O)(=O)c1ccccc1
InChIKey: HILJSHUFSLLGRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 528.77, ALogP 4.7, HBA 5, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: SHOWUJOJRJIEAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity in a competition assay by displacement of [3H]CP-55940 from Cannabinoid receptor 1 in rat whole brain membrane preparation
Measurement: Ki = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 408.72, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cc(Cl)cc(Cl)c3)C(=O)O)cc2)cc1
InChIKey: QGKYFEGJAYKPGL-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 561.49, ALogP 4.93, HBA 4, HBD 2, PSA 103.78, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: HBHMXAWUVLNJOM-ZEQRLZLVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 625.55, ALogP 4.03, HBA 6, HBD 2, PSA 137.92, QED 0.37
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIKey: SRCZXWOHMSWKJS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 340.26, ALogP 1.38, HBA 9, HBD 2, PSA 148.68, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(CCCCCN3C(=O)C=CC3=O)[nH]c2n(CCC)c1=O
InChIKey: CXPODJOZEZYXFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 401.47, ALogP 1.34, HBA 7, HBD 1, PSA 110.06, QED 0.48
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1ccccc1
InChIKey: MKDJCTAYFLKGEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 251.33, ALogP 3.03, HBA 3, HBD 2, PSA 36.42, QED 0.86
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)CBr)[nH]c2n(CCC)c1=O
InChIKey: JBLKXGMBLQNXCE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 386.25, ALogP 0.72, HBA 6, HBD 2, PSA 101.78, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-SGYQGMJISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1129.38
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-UUDNFUFUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1129.38
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccnc3Cl)[nH]c2n(CCC)c1=O
InChIKey: DOSGHZWNKUURKO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 347.81, ALogP 2.42, HBA 6, HBD 1, PSA 85.57, QED 0.72
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWKAWXIFWZOYGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.48, ALogP 1.29, HBA 8, HBD 2, PSA 135.92, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: QKAOCJLLJASZFT-SZXIWUGWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1157.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CS)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-PFYABQRASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1129.38
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccc(C(C)C)c1
InChIKey: QYOCUEJWYNXGBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 293.41, ALogP 4.16, HBA 3, HBD 2, PSA 36.42, QED 0.89
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccnc1
InChIKey: HTQFFDQCTTWUJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 252.32, ALogP 2.43, HBA 4, HBD 2, PSA 49.31, QED 0.86
Compound (SMILES): CCCC[C@@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
InChIKey: AVDLWYHBABSSHC-QWHCGFSZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 329.44, ALogP 1.26, HBA 4, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: QOOWRKBDDXQRHC-BQBZGAKWSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 217.27, ALogP -0.97, HBA 4, HBD 4, PSA 118.44, QED 0.41
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@@H](CN(O)C=O)CN1CCCCC1)C(C)(C)C
InChIKey: TZPOFWJXWXIVIH-HUUCEWRRSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.49, ALogP 0.56, HBA 5, HBD 2, PSA 93.19, QED 0.37
Compound (SMILES): C#CCN(N)c1ccccc1
InChIKey: GFNHKBZYMVVNON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro ability to inhibit Monoamine oxidase A activity in rat whole brain in vitro
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 146.19, ALogP 1, HBA 2, HBD 1, PSA 29.26, QED 0.38
Compound (SMILES): COc1ccc(C[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C)cc1
InChIKey: BVAYRQBYOQPOCH-NVXWUHKLSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.48, ALogP 1.32, HBA 5, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)[C@@H](CN(O)C=O)c1ccc(Cl)cc1)C(C)(C)C
InChIKey: ZTVUXYPLQFQEQD-LSDHHAIUSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition against Escherichia coli peptide deformylase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 383.88, ALogP 1.89, HBA 4, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCC2CCCNC2)cc1
InChIKey: TUQGRYVTVRNIIC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 369.9, ALogP 4.66, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): Clc1ccc(OCc2nc3ccccc3n2CCCC2CCCCN2)cc1
InChIKey: SUZGEAOMJKXUKB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 383.92, ALogP 5.19, HBA 4, HBD 1, PSA 39.08, QED 0.61
Compound (SMILES): Cc1cc(-c2ccccc2)n[nH]c1=NCCC1CCN(Cc2ccccc2)CC1
InChIKey: DPFDEENBDAFSHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 386.54, ALogP 4.59, HBA 3, HBD 1, PSA 44.28, QED 0.67
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(CCc1ccccc1)Cc1ccccc1)C(C)(C)C
InChIKey: FRGVTYYQTLKCFZ-CLJLJLNGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibition concentration against Escherichia coli peptide deformylase.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 495.66, ALogP 4.44, HBA 4, HBD 2, PSA 89.95, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: BQXKNSNMZOPNLD-RANNHXKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Antagonism against Tachykinin receptor 2 in rat vas deferens(RVD)
Measurement: Kd = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1117.23
Compound (SMILES): N[C@@H](CC(=O)O)C(=O)NCC(=O)O
InChIKey: JHFNSBBHKSZXKB-VKHMYHEASA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63424
Assay: TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 190.16, ALogP -2.01, HBA 4, HBD 4, PSA 129.72, QED 0.4
Compound (SMILES): Nc1cc2c(cc1C(F)(F)F)nc(O)c1nc(C(=O)O)nn12
InChIKey: LYZRMXBVODZJIP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.19, ALogP 1.28, HBA 7, HBD 3, PSA 126.63, QED 0.58
Compound (SMILES): N/C(S)=N/N=C/c1ccc(-c2cccc(Cl)c2)o1
InChIKey: HDFFZLLJRXNZMA-VIZOYTHASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.75, ALogP 3.18, HBA 3, HBD 2, PSA 63.88, QED 0.39
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(C(Cc3ccc4ccc(C(=N)N)cc4c3)C(=O)O)cc2)C1.Cl.Cl
InChIKey: MVNXETBTTGVOLO-VZBZPWRVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested for inhibition of blood coagulation protein factor Xa
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 444.54, ALogP 3.99, HBA 4, HBD 4, PSA 123.49, QED 0.32
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C(=O)O)n(Cc2ccc(CCC(=O)O)cc2)c2ccccc12
InChIKey: BBCAUDHORAQLIO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Bos taurus
UniProt: A4IFJ5
Assay: Inhibitory activity against cPLA2 (cytosolic Phospholipase A2) by measuring the calcium ionophore A-23,187-induced arachidonic acid release from bovine platelets
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 505.66, ALogP 7.51, HBA 4, HBD 2, PSA 96.6, QED 0.15
Compound (SMILES): CCCn1c(=O)n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: XMBCEKSLDYYQEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27
Compound (SMILES): CCCn1c(=O)c2nc(CNC(=O)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: AJDXMOPDXIREQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.43, ALogP 1.64, HBA 6, HBD 2, PSA 101.78, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(CN3C(=O)C=CC3=O)[nH]c2n(CCC)c1=O
InChIKey: ZPHVCRBMRXQAFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 0.13, HBA 7, HBD 1, PSA 110.06, QED 0.75
Compound (SMILES): O=C(OCCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O)c1ccc(S(=O)(=O)F)cc1
InChIKey: LYIXTUFBFWFAFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 708.72, ALogP 3.35, HBA 13, HBD 1, PSA 193.56, QED 0.12
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc([N+](=O)[O-])c(-n4cccc4)cc3n2n1
InChIKey: VKAWBBLOQAGPSK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinity) of rat cortical synaptic membranes by using [3H]Gly as radioligand
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 368.31, ALogP 1.86, HBA 10, HBD 1, PSA 137.68, QED 0.33
Compound (SMILES): CC/C(=N\N=C(\N)S)c1ccc(Br)cc1
InChIKey: KWKSFMHWUNFKNZ-UKTHLTGXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Trypanosoma cruzi cathepsin L-like protease (cruzain) was determined using purified recombinant protein
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.2, ALogP 2.81, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CCCn1c(=O)c2nc(N(CCCl)CCCl)[nH]c2n(CCC)c1=O
InChIKey: YEAYMUNSZGXOSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.29, ALogP 1.99, HBA 6, HBD 1, PSA 75.92, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CC1(S)CCCCC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIKey: FEYJPDZSGSDJNY-YCUONVSISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Biological activity against Oxytocin receptor in rat
Measurement: Kd = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1129.38
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: BBLPBZKWFCDYOO-UIOOFZCWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 618.54, ALogP 4.33, HBA 5, HBD 2, PSA 124.09, QED 0.37
Compound (SMILES): CNC(=O)c1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: RZDYGMVWRQQDRU-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonistic activity against VLA-4 integrin of human jurkat cells using [125I]VCAM-Ig as radioligand
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 604.51, ALogP 3.99, HBA 5, HBD 3, PSA 132.88, QED 0.34
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1ccsc1
InChIKey: YQKHZBIPEMFJMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 257.36, ALogP 3.09, HBA 4, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): Cc1c(NC2=NCCN2)cccc1-c1cccs1
InChIKey: VYAHVWHRNHCEMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Inhibition of [3H]-5-CT binding to 5-hydroxytryptamine 7 receptor of rat cortical membranes
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 257.36, ALogP 3.09, HBA 4, HBD 2, PSA 36.42, QED 0.87
Compound (SMILES): CCCn1c(=O)c2nc(CCCNC(=O)c3ccc(S(=O)(=O)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: NTTROYHIODZBSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.53, ALogP 1.73, HBA 8, HBD 2, PSA 135.92, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(OC(=O)c4cccc(S(=O)(=O)F)c4)C3)[nH]c2n(CCC)c1=O
InChIKey: MZGBCGAANFHDOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CC(C)OC(=O)CBr)c1=O
InChIKey: LTYRNKXCUTXKGC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.33, ALogP 2.28, HBA 7, HBD 1, PSA 98.98, QED 0.53
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCC3)[nH]c2n(CCCOC(=O)c2cccc(S(=O)(=O)F)c2)c1=O
InChIKey: DYRCETOICKFXCD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of specific binding of [3H]CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 506.56, ALogP 2.86, HBA 9, HBD 1, PSA 133.12, QED 0.27