lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCCCCO/N=C(/c1ccccc1)c1ccnnc1
InChIKey: OQFHCZONVRWBLQ-JZJYNLBNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCC(C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: YSXLFHVYYAYXAV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481, ALogP 3.76, HBA 6, HBD 4, PSA 125.89, QED 0.26
Compound (SMILES): CCCCc1nc2ccc(N3CCCCC3=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: DEOYQCOERZZPQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 481.6, ALogP 6.31, HBA 4, HBD 1, PSA 75.43, QED 0.32
Compound (SMILES): c1cc2c(cn1)C1N3CCCC1(CC3)C2
InChIKey: BQOVQMWONDUCCT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 200.28, ALogP 2.16, HBA 2, HBD 0, PSA 16.13, QED 0.64
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: ZVDGCNAUCPQLCE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 376.55, ALogP 2.73, HBA 6, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JKNNJZZOVRGGIF-PUPDPRJKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DTHUWSMUMMQSMV-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N[C@@H]4CCC[C@H]4O)nc32)[C@H](O)[C@@H]1O
InChIKey: KKZXMAPICHTJLL-TVYQEYQBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 587.68, ALogP 2.15, HBA 11, HBD 6, PSA 166.68, QED 0.16
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: PXCULGMOGVUPCB-YRIIQKNPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 571.68, ALogP 3.18, HBA 10, HBD 5, PSA 146.45, QED 0.19
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: BEWLOOLKMOTCKY-ZYWWQZICSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 530.63, ALogP 3.04, HBA 10, HBD 5, PSA 137.58, QED 0.22
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2cc(OC)ccc2OC)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: PICYMFYLWXIKHG-SJGKJGSCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 683.76, ALogP 1.7, HBA 11, HBD 4, PSA 207.25, QED 0.2
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](Oc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: OOUKPFDXESLHRU-QEOLXKIUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 630.75, ALogP 2.67, HBA 8, HBD 3, PSA 159.69, QED 0.24
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: UWADKHNEIODRRP-BILQSEOESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.28
Compound (SMILES): CC1(C)SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GDXNZCBYCYZCGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 381.97, ALogP 3.55, HBA 4, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): CCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LAWAYKLMVNQNNS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.6, ALogP 6.25, HBA 6, HBD 1, PSA 85.17, QED 0.29
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-OAHLLOKOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Immobilized Human Fibrinogen Receptor.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): c1cncc(C2C3CCN2CC3)c1
InChIKey: PHXZTDLBLWHZEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from Nicotinic acetylcholine receptor alpha4-beta2 in rat forebrain
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 174.25, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DHYRQVXQZAGWKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.5888 nM (pChEMBL 9.229999542236328)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(F)ccc(-c3ccco3)c2C1
InChIKey: VCGHQCITPXNODE-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat hippocampal 5-hydroxytryptamine 1A (5-HT1A) receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 88.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 315.43, ALogP 5.07, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JNTFGYJMNNMHIX-TUSAKIDGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1008.05
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LIYLVOWXHSIANO-NXOFSWEKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAGO from Opioid receptor mu 1 of adult male mouse brain.
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 992.05, ALogP -2.55, HBA 17, HBD 11, PSA 354.81, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(Sc2ccccc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(Cl)c1)N1CCOCC1
InChIKey: PODGAZYUFOSBKT-JXMROGBWSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Evaluated for its ability to block the adherence of JY-8 cells to immobilized ICAM-1.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 592.16, ALogP 5.41, HBA 7, HBD 0, PSA 54.48, QED 0.32
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccnnc1
InChIKey: OQFHCZONVRWBLQ-LVZFUZTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCCC2=O)cc1
InChIKey: NZRUTHHHPHKQDY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 515.57, ALogP 4.54, HBA 6, HBD 1, PSA 118.85, QED 0.24
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cc(F)c(F)c(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UDCYYTQBHKOSNJ-HZFUHODCSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 743.83, ALogP 2.95, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JEWZULQZYCIODN-YTCPBCGMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against tissue coagulation factor VII.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2nc3ccccc3o2)c1
InChIKey: GQVSMZVWTZXAEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 69700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 354.36, ALogP 3.3, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): CCCc1nc2ccc(-c3ccccn3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: PFYMSMASTADICJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.57, ALogP 5.95, HBA 6, HBD 1, PSA 85.17, QED 0.31
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(OCc2cc3ccccc3o2)c1
InChIKey: VUGGQHHIPKMNBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 353.37, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.65
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1Cl
InChIKey: BYJXYKKUYFQBBS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.83, ALogP 4.89, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): O=C(NCCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIKey: DLXKIWBTHUZOKV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.86, ALogP 4.68, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: GUARIIIAASFTLE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against P2X7 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.41, ALogP 4.54, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2O)[C@@H](OC(=O)CCC)[C@H](C)Cc1ccccc1
InChIKey: HNRIAHVKOWWVSJ-QTSFEWJVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 636.65, ALogP 1.84, HBA 11, HBD 5, PSA 223.42, QED 0.13
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCC)[C@H]2O)[C@@H](OC(=O)CC)[C@H](C)Cc1ccccc1
InChIKey: CBYQLWPKODLTDL-GRYWDFLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 622.62, ALogP 1.45, HBA 11, HBD 5, PSA 223.42, QED 0.14
Compound (SMILES): CC[C@H](C)C[C@H](C)CCC(=O)O[C@@H]1[C@@H](O)C2(CCCCCCc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: NQKZCOPOYQXZLY-IJVROBTHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 608.68, ALogP 3.15, HBA 9, HBD 5, PSA 197.12, QED 0.13
Compound (SMILES): CCCc1nc2c(C)cc(-c3cn4ccccc4n3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HPJCDTXAMABJSO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 524.63, ALogP 6.51, HBA 7, HBD 1, PSA 89.58, QED 0.26
Compound (SMILES): CC1SCC(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: PYSHHWRNGOOSFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 367.95, ALogP 3.16, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GLXMUWITVSVHQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)Cc1cccs1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: LCMYHRLGWJEHSA-NHPMDPCJSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1000.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: SOJUIDNAFASXGF-YYGRSCHNSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 994.19, ALogP -3.61, HBA 14, HBD 14, PSA 437.83, QED 0.02
Compound (SMILES): CCCCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: OYNIGSOZAGAEKP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 17850 nM (pChEMBL 4.75)
Descriptors: MW 481.99, ALogP 2.96, HBA 7, HBD 5, PSA 151.91, QED 0.13
Compound (SMILES): CCNc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: MLDYDFWLYIKPSP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.93, ALogP 2.18, HBA 7, HBD 5, PSA 151.91, QED 0.2
Compound (SMILES): COc1ccc2ccc(OC)c3c2c1CCC3CNC(=O)C1CC1
InChIKey: NTXHSNIVFDPUEA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 325.41, ALogP 3.41, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AOVXWGGECSBEAF-DMTKBSSASA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1379.61
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3ccc(OC)c1c23
InChIKey: HOEZKPLGFMCEPO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 327.42, ALogP 3.8, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCCC(CCC)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: FONQKAVISOSPEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 509.05, ALogP 4.54, HBA 6, HBD 4, PSA 125.89, QED 0.21
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZWOHSJYESLDLLT-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3ccc4ccccc4n3)CC2)C1=O
InChIKey: LQKJNLJPXWCMKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.58, ALogP 3.45, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): CCNc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: QCTHZNDHZKAUOH-HZHRSRAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Relative binding affinity for human estrogen receptor alpha compared to [3H]estradiol
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 316.4, ALogP 5.26, HBA 3, HBD 2, PSA 44.62, QED 0.38
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CCCOC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WHOKVHJPUKMFTM-GRYWDFLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 638.62, ALogP 0.68, HBA 12, HBD 5, PSA 232.65, QED 0.1
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC(C)(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DNXDEYKYKGVUMO-LIPYGFQRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 636.65, ALogP 1.69, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NC1CCC1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: MTTXCEJVVUYKHZ-YUPKCFJISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 635.62, ALogP 0.99, HBA 11, HBD 6, PSA 235.45, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)c1cnccn1)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NC(C)(C)C=O)C(C)C
InChIKey: PQAHICKFKCPSGO-DNZIZEQUSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.71, ALogP 1.65, HBA 8, HBD 3, PSA 159.69, QED 0.3
Compound (SMILES): O=C(c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CSC2=O)cc1)N1CCCC1
InChIKey: SZAQVEZCCLNZIX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.64, ALogP 5.57, HBA 7, HBD 0, PSA 110.06, QED 0.24
Compound (SMILES): CNc1cccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: ABAZYTXCHHQMTO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 544.06, ALogP 3.86, HBA 7, HBD 5, PSA 137.92, QED 0.14
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(Oc2nc3ccccc3s2)c1
InChIKey: QLVPJPCKMMSLIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Ability to inhibit Lipoxygenase in vitro was determined
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.4, ALogP 3.98, HBA 6, HBD 1, PSA 77.52, QED 0.68
Compound (SMILES): COc1ccc(Cl)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1
InChIKey: KTFKTOQYWBSSGI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 333.86, ALogP 4.89, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: KUZWHLFHAWVQGA-UWPYJHSNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 644.77, ALogP 2.81, HBA 8, HBD 3, PSA 159.69, QED 0.23
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: VZWRMPXNNHXNHC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 464.96, ALogP 3.13, HBA 6, HBD 4, PSA 125.89, QED 0.3
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc([N+](=O)[O-])c3)c(Cl)nc(NCCc3ccccc3)c2=O)cc1
InChIKey: DGJPTBHXZSYTGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 560.01, ALogP 3.73, HBA 8, HBD 4, PSA 169.03, QED 0.09
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: SDWFDYMHGVJAFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.92, ALogP 2.78, HBA 4, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CFMSUUJPNFRBBQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.63, ALogP 6.44, HBA 7, HBD 1, PSA 90.1, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FDUFLFIEKFTPBY-OHHXGWOTSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1648.96
Compound (SMILES): COc1ccc(-c2c(Cl)nc(NCCc3ccccc3)c(=O)n2CC(=O)NCc2ccc(C(=N)N)cc2)cc1
InChIKey: FECOGPWHXYISPT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 545.04, ALogP 3.83, HBA 7, HBD 4, PSA 135.12, QED 0.17
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: PAUMQFJGPJRGAD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.67, ALogP 4.43, HBA 6, HBD 0, PSA 39.68, QED 0.62
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4cccc(N)c4)c3Cl)cccn2c1Br
InChIKey: HSOLXRVNTINZMV-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.31, ALogP 5.66, HBA 6, HBD 3, PSA 113.99, QED 0.24
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(=O)O)C(C)C)C(C)C
InChIKey: URHRYXMPBLWUFT-RYDNSKGNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 680.8, ALogP 2.99, HBA 8, HBD 4, PSA 188.28, QED 0.11
Compound (SMILES): COC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: VWLCUGRQLYHDIZ-PBWOLCSJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 610.71, ALogP 0.89, HBA 9, HBD 3, PSA 168.92, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: QHZNSRDBHSRNPB-JNRWAQIZSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 979.17, ALogP -2.55, HBA 13, HBD 13, PSA 411.81, QED 0.02
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC(CC)CC)nc32)[C@H](O)[C@@H]1O
InChIKey: FKKPZPNWJBHNJD-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.45, ALogP -0.24, HBA 10, HBD 5, PSA 160.44, QED 0.43
Compound (SMILES): Nc1nc(N[C@H]2CCC[C@@H]2O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PXPWOYNKXVZDHY-YECHIGJVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 366.38, ALogP -1.65, HBA 11, HBD 6, PSA 171.8, QED 0.37
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: YQHZHOKPYRZPNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 370.52, ALogP 2.67, HBA 5, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): CCCCc1nc2ccc(C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: IIBYLGSXNJONPN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.51, ALogP 6.1, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: SDDFRRUVKINZFF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 299.41, ALogP 3.64, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Br
InChIKey: WFVUWPAKGSXANP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 348.28, ALogP 4.4, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): C=C(C)CC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
InChIKey: IGONKFXMKMFPHV-GRYWDFLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 620.6, ALogP 1.22, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)CC(C)C)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: LQSQJFFZCOITOT-GRYWDFLHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 622.62, ALogP 1.3, HBA 11, HBD 5, PSA 223.42, QED 0.15
Compound (SMILES): CNC(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1
InChIKey: MSMYVTTXHZVTAO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.54, ALogP 4.15, HBA 6, HBD 1, PSA 118.85, QED 0.25
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: QFVXYZHFMDXQKA-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 393.89, ALogP 3.51, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: RPFCSJFWFNNMEJ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 407.92, ALogP 3.9, HBA 3, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: YGZBJEJSQMGESX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 494.68, ALogP 5.37, HBA 5, HBD 0, PSA 31.72, QED 0.41
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: KQVBGTRXBYOVJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.69, ALogP 5.23, HBA 5, HBD 0, PSA 31.72, QED 0.44
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cn(-c4ccc(F)cc4)c4ccccc34)CC2)C1=O
InChIKey: YMSOKXWNHGAVTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.65, ALogP 4.98, HBA 5, HBD 0, PSA 31.72, QED 0.45
Compound (SMILES): CCOC(=O)c1sc(NN)c2c1CCCC2=O
InChIKey: AVPLPANPAQGMRQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 254.31, ALogP 1.73, HBA 6, HBD 2, PSA 81.42, QED 0.49
Compound (SMILES): CCCCCC(CC)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: RYZRHUDCQWPBID-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 523.08, ALogP 4.93, HBA 6, HBD 4, PSA 125.89, QED 0.14
Compound (SMILES): CCCc1nc2ccc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MPBWDDNKHWTFRB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.6, ALogP 6.96, HBA 5, HBD 1, PSA 72.94, QED 0.26
Compound (SMILES): CC(C)Nc1nc(Cl)c(-c2cccc(N)c2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: NKXRKUXJGXWCQC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 467.96, ALogP 2.57, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): Nc1nc2ccccc2n2cc(-c3ccccc3)nc12
InChIKey: FJFZMILDJMVFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): Nc1nc(NC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QRDVRBCDBYRKMD-IDTAVKCVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 350.38, ALogP -0.63, HBA 10, HBD 5, PSA 151.57, QED 0.49
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3nc4ccccc4s3)CC2)C1=O
InChIKey: ULQJZGQGFHYRMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 404.61, ALogP 3.51, HBA 6, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): C1=NCC2(CCc3ccccc3C2)N1
InChIKey: SLCMAHBWLUETAH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 186.26, ALogP 1.55, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): O=C(O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: MZOHOVZOVHUMCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 318.42, ALogP 4.26, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIKey: YUEPFPUBEDTMTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 242.32, ALogP 2.69, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: UGTHYRJDYLOZJA-MRNVWEPHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1008.21
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: JMLNJQNWKQJSSX-OXGGVKHXSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 980.16, ALogP -3.48, HBA 14, HBD 14, PSA 437.83, QED 0.02
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)CC1CCCCC1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: AMMJRJPLBBPKBU-AILGIMQKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Inhibitory activity against [125I]-rC5a binding to C5a anaphylatoxin chemotactic receptor in human polymorphonuclear leukocyte (PMNL) membranes
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 1000.23
Compound (SMILES): O=C1CSCN1CCCCN1CCN(c2nc3ccccc3s2)CC1
InChIKey: PNMRNVZNUVLBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 376.55, ALogP 2.73, HBA 6, HBD 0, PSA 39.68, QED 0.73
Compound (SMILES): COC1OC(=O)[C@H](O)C12[C@H](C(C)(C)C)CC1OC(=O)C3[C@]4(O)[C@H](C[C@]132)OC(=O)[C@H]4C
InChIKey: ZUEKDWKAZOCJPH-CATFIGTESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q62035
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (PAF)
Measurement: Ki = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.45, ALogP 0.15, HBA 9, HBD 2, PSA 128.59, QED 0.45
Compound (SMILES): CN(C)C(=O)c1ccc(CCC(COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)N2C(=O)CCC2=O)cc1
InChIKey: FICBVOCIAZKXSG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: In vitro antagonism of P2X 7 receptor in THP-1 (human pre-monocytic) cells.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.57, ALogP 4.49, HBA 6, HBD 0, PSA 110.06, QED 0.22
Compound (SMILES): O=C([O-])Cc1ccc2c(c1)CC(NS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DGYAIUCUCCXSGQ-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.84, ALogP 2.41, HBA 3, HBD 2, PSA 83.47, QED 0.85
Compound (SMILES): O=C([O-])c1ccc2c(c1)CC(CCNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: GWQZHWIRNADWDT-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 379.87, ALogP 3.12, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): NC1=NC2(CCc3cccc(Cl)c3C2)CO1
InChIKey: OAXNLMLMEYQSSS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards Alpha-2A adrenergic receptor in human platelets using [3H]RX-821002 as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): O=C1C2CC(CCN2)N1O
InChIKey: TVHDOQRUZFTFEE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical neuron at NMDA receptor
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 142.16, ALogP -0.66, HBA 3, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): O=C(/C=C\N(O)Cc1ccccc1)c1c(Cl)cccc1Cl
InChIKey: SUNOVYZCRWJEJP-KTKRTIGZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.19, ALogP 4.58, HBA 3, HBD 1, PSA 40.54, QED 0.5
Compound (SMILES): CC(=O)N(/C=C\C(=O)C(C)(C)C)OCc1ccccc1
InChIKey: LGZOXZSUMPXIQD-KHPPLWFESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 275.35, ALogP 3.1, HBA 3, HBD 0, PSA 46.61, QED 0.61
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccc(Cl)c4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: OJLIHDWHOFGDPE-WGQQHEPDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 488.98, ALogP 2.1, HBA 10, HBD 5, PSA 137.58, QED 0.32
Compound (SMILES): CCCCC(C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O
InChIKey: YSBAHWSIHWBSCV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.03, ALogP 4.15, HBA 6, HBD 4, PSA 125.89, QED 0.24
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(N[C@@H]4CCC[C@H]4O)nc32)[C@H](O)[C@@H]1O
InChIKey: YZAFDLABYTZOPG-ADKDIUSASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: In vitro inhibition of human neutrophil activation via Adenosine A2A receptor.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 407.43, ALogP -1.51, HBA 11, HBD 6, PSA 180.67, QED 0.34
Compound (SMILES): CC(=O)ON(C)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CBJZMPGBZXGAMJ-FPLPWBNLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cell line.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 264.24, ALogP 1.7, HBA 6, HBD 0, PSA 89.75, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OTRIUFGSYCXGNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of specific binding of [125I]angiotensin-II to angiotensin 1 receptor in rat lung membrane preparation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.72, ALogP 6.75, HBA 6, HBD 2, PSA 104.62, QED 0.21
Compound (SMILES): CCSc1sc(C(=O)OC)c2c1C(=O)CCC2
InChIKey: AQZHEAZCWFBFJM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.37, ALogP 3.17, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CC1(C)SCN(CCCCN2CCN(c3cc4ccccc4cn3)CC2)C1=O
InChIKey: FBYKATSGAJCQQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 398.58, ALogP 3.45, HBA 5, HBD 0, PSA 39.68, QED 0.7
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2csc3cc(Cl)ccc23)CC1
InChIKey: NHIYPLSPTIMDLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.09, ALogP 5.16, HBA 5, HBD 0, PSA 26.79, QED 0.57
Compound (SMILES): CC1(C)SCC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: MRZUWBCILLYOGT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 was determined in rat striatum using [3H]- spiperone as radioligand
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.61, ALogP 3.51, HBA 6, HBD 0, PSA 39.68, QED 0.69