lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCc2cc(O)c(O)cc2C1c1ccccc1
InChIKey: MLHHCALLRFUZLA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 255.32, ALogP 2.68, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(C3CCCCC3)cc-2[nH]1
InChIKey: JWQIHMCLLPSDHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.43, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): Cc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: MRXPMPSDRAGQAV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 499.63, ALogP 5.44, HBA 4, HBD 0, PSA 43.86, QED 0.39
Compound (SMILES): O=C(NCc1ccncc1)c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1
InChIKey: VRSFUZBVJMNUTQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 489.62, ALogP 5.1, HBA 5, HBD 2, PSA 88.16, QED 0.34
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc(NS(=O)(=O)Cc3ccccc3)ccc2Sc2ccccc2)cc1
InChIKey: YFKSJPJLKCHZEX-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.7, ALogP 5.78, HBA 5, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCc1ccncc1
InChIKey: JJIYSOTZFHZHQI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.46, ALogP 3.16, HBA 4, HBD 2, PSA 88.16, QED 0.57
Compound (SMILES): O=C(C1CCCCC1)N1C[C@H](CN2CCC(N(CC3CC3)c3ccccn3)CC2)[C@@H](c2ccccc2)C1
InChIKey: DBYLVFWCKXCJGF-MFMCTBQISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.73, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.47
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(Cc3ccc(F)cc3)cc-2[nH]1
InChIKey: HHDXSDPUZQGIRQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 324.4, ALogP 3.94, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KZHUMSHTFXQYHR-XPICPDFBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 610.71, ALogP 0.98, HBA 6, HBD 6, PSA 189.8, QED 0.26
Compound (SMILES): COC(=O)n1cc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCN3C(=O)[C@H](CC(=O)O)NC2=O)c2ccccc21
InChIKey: NMJRWIHVPCKZOY-YYMDCFOUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 668.75, ALogP 0.92, HBA 9, HBD 5, PSA 205.24, QED 0.28
Compound (SMILES): O=C(O)CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: QRYVOEGOCVLABL-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 375.47, ALogP 5.83, HBA 3, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): CC(C)(CCCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: WFPFILGYCCUVGQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.55, ALogP 6.86, HBA 3, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc([N+](=O)[O-])cc2)cc(-c2ccccc2)n1
InChIKey: NSLGGKMLDOLNTH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.44, ALogP 5.35, HBA 5, HBD 1, PSA 102.56, QED 0.28
Compound (SMILES): CSc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: VGEXPVMNDAEYEI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.45, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cccnc3)cc2c1
InChIKey: CSFMVHUTGVHWNR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.43, ALogP 1.56, HBA 6, HBD 5, PSA 171.4, QED 0.26
Compound (SMILES): C#CC(CC(=O)O)NC(=O)CCNC(=O)c1cc2cc(C(=N)N)ccc2o1
InChIKey: ISXGAYYNCUNEFH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.37, ALogP 0.43, HBA 5, HBD 5, PSA 158.51, QED 0.26
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNC(=O)c1ccc(F)cc1)CO2
InChIKey: ZEVJZQFRPPUZBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 426.53, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2N(C[C@@H](O)CO)C1=O
InChIKey: KMKSTYMCKOQUBF-HWYAHNCWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 478.94, ALogP 3.03, HBA 5, HBD 4, PSA 114.26, QED 0.44
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)c3ccccc3Cl)C[C@@H]2c2ccccc2)CC1
InChIKey: IAIPKBDOARAZEA-LBNVMWSVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.12, ALogP 5.97, HBA 4, HBD 0, PSA 39.68, QED 0.37
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: FCCZWTBDYBVQPP-LMSSTIIKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.72, ALogP 5.58, HBA 4, HBD 0, PSA 39.68, QED 0.49
Compound (SMILES): Cc1nc(N2CCCCC2)c2nc(CSc3ccc(Cl)cc3)cc-2[nH]1
InChIKey: RKEVQAHNCOKLIZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.93, ALogP 5.15, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)CCNC(=O)c2cc3cc(C(=N)N)ccc3o2)cc1OC
InChIKey: UPXTXJXYROSJCC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.49, ALogP 2.19, HBA 7, HBD 5, PSA 176.97, QED 0.2
Compound (SMILES): COc1ccc(-c2cc3[nH]c(C)nc(N4CCCCC4)c-3n2)cc1
InChIKey: ZUCYDHONJOPUHD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 322.41, ALogP 3.88, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(CNC(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: PJJRMXRGGIQBSQ-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 429.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.56, ALogP 3.85, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: RFWMRXOXENXTLM-QPGFMSSHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 633.79, ALogP 1.62, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)N3CCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: VFWZVVDVMDAVKC-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 475.68, ALogP 4.69, HBA 4, HBD 0, PSA 42.92, QED 0.58
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)C(=O)O
InChIKey: XIBSKSKOXONPOQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 375.47, ALogP 5.69, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC(O)COc1ccccc1
InChIKey: OIQRRPTWMZBNMA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 528.76, ALogP 5.32, HBA 6, HBD 2, PSA 73.24, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(C2SCC(=O)N2CCCN2CCC(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIKey: JVOUSBDNKSHHNC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 522.8, ALogP 6.91, HBA 4, HBD 1, PSA 43.78, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC2
InChIKey: QQVFLDPVNBJVOR-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.77, ALogP 6.03, HBA 6, HBD 1, PSA 62.24, QED 0.46
Compound (SMILES): COc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: UYFNURAGCJVGFZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.38, ALogP 3.62, HBA 4, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cc2c(-c3ccccc3)ccc(NCCc3ccccc3)c2F)cc1
InChIKey: AQUBGXSYJSSYPL-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.59, ALogP 5.29, HBA 3, HBD 4, PSA 91, QED 0.18
Compound (SMILES): CCN(CC)C(=O)C(C)N1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: HNAOXWISIXQYJI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.04, ALogP 4.93, HBA 4, HBD 2, PSA 94.11, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC[N+](C)(C)C)C2=O)c1.[I-]
InChIKey: GUOXGJUMKDCARA-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.6, ALogP 3.73, HBA 4, HBD 2, PSA 83.03, QED 0.5
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)c2ccccc2)cc(C(=O)O)c1
InChIKey: NXLOLLIJVLONMK-XMAWAUQGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 737.85, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.12
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H]2CCCN2C(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VWBYYVYWBITGIF-VFYWKXKXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 701.82, ALogP 5.87, HBA 5, HBD 4, PSA 153.11, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(C(=O)c4ccco4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: DENDBTOOZOCPQJ-ZEQRLZLVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 528.57, ALogP 3.94, HBA 7, HBD 3, PSA 134, QED 0.24
Compound (SMILES): CCCN1CCCCC12COc1cccc(OC)c1C2
InChIKey: MSRFBLVNXWXOKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 275.39, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CCN(C)C)C2=O)c1
InChIKey: HJQWPSHCCQIVGY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 471.56, ALogP 3.59, HBA 5, HBD 2, PSA 86.27, QED 0.55
Compound (SMILES): CCCN(c1ccccn1)C1CCN(C[C@H]2CN(C(=O)C3CCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: OAXSOMBRDKAEHG-AHKZPQOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement inhibition of 125-I labeled MIP-alpha from CCR5 receptor expressed on CHO cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.67, ALogP 4.8, HBA 4, HBD 0, PSA 39.68, QED 0.57
Compound (SMILES): O=C(O)CCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: RROZGFXJPKGMTE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.39, ALogP 4.66, HBA 3, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): O=C(O)CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1
InChIKey: WRMBYEARGLMSPC-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.41, ALogP 5.05, HBA 3, HBD 1, PSA 59.42, QED 0.58
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)cc(-c2ccccc2F)n1)C(=O)O
InChIKey: XHRNNMAQJJKUCE-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 393.46, ALogP 5.82, HBA 3, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(-c3ccccc3)cc(OCCCCCC(=O)O)n2)cc1
InChIKey: OKZSWDQASFRKGX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 5.45, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: HIWNLVBKMGKUMA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.44, ALogP 6.46, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c3cc4cc(C(=N)N)ccc4o3)C(=O)O)cccc12
InChIKey: YWYVDMBBVYVCTP-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 20 uM ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 594.65, ALogP 1.6, HBA 8, HBD 6, PSA 207.92, QED 0.1
Compound (SMILES): CC(C)CC(C/C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
InChIKey: PKVDZHIWRHABMS-LSHDLFTRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 4.46 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.65, ALogP 5.55, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CS(=O)(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: BDGDGFUNKMWECN-MQZWXTIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 646.77, ALogP 0.24, HBA 7, HBD 6, PSA 206.87, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc3[nH]c(C)nc(N4CCCCC4)c-3n2)cc1
InChIKey: XWOQPKYVIFOFRP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 306.41, ALogP 4.18, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12
InChIKey: CVUANYCQTOGILD-QVHKTLOISA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 19230.92 nM (pChEMBL 4.71999979019165)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): O=C(Nc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1)c1ccccc1
InChIKey: FUBYMNOHRDBHBO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.48, ALogP 4.87, HBA 4, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): CN(C)c1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: YZGLPBHVBIRICH-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.43, ALogP 3.68, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CCCNc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: LVSCJZZDQZVNMT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.46, ALogP 4.44, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2
InChIKey: MQARXTPEJIJVAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.62, ALogP 3.92, HBA 5, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: BZSVSBCWCXTKOM-SFTDATJTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.5, ALogP 2.79, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C4CCC4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STALJGVVURZIBK-DQEYMECFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 488.59, ALogP 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.34
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3ccc(F)c(F)c3)cc2c1
InChIKey: BFJJEUZCSKYLAS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)N3Cc4ccccc4CC3C(=O)NC(CC(=O)O)c3ccccc3)cc2c1
InChIKey: JGHDTJHHRBLCCP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 510.55, ALogP 3.62, HBA 5, HBD 4, PSA 149.72, QED 0.22
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NC(CC(=O)O)c3cc(F)ccc3F)cc2c1
InChIKey: AWHAGMFITVFACL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.42, ALogP 2.45, HBA 5, HBD 5, PSA 158.51, QED 0.24
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3cc(F)ccc3F)cc2n1
InChIKey: XQUVWCWPQPFZHR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1cccc(-c2cc(-c3ccccc3)cc(OCCCCCC(=O)O)n2)c1
InChIKey: LREYOSJLIVGRFR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.47, ALogP 5.45, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)CC(C)C
InChIKey: PKVDZHIWRHABMS-YVNNLAQVSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 6.87 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.65, ALogP 5.55, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): CN1CCc2cc(Br)c(O)cc2[C@H]1c1ccccc1
InChIKey: FVMSCSAZMNXMPH-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 using [3H]SCH-23390 was determined in rat striatal membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.21, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C(=O)NCc1cccc(C(=O)O)c1)C(C)C
InChIKey: YGVJTFZHCAMHAC-LOLMJFKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase
Measurement: IC50 > 91000 nM (pChEMBL 4.040999889373779)
Descriptors: MW 693.91, ALogP 2.21, HBA 8, HBD 7, PSA 203.03, QED 0.1
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
InChIKey: PXOYOCNNSUAQNS-AGNJHWRGSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 23659.2 nM (pChEMBL 4.630000114440918)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): c1ccc(-c2cc3nc(N4CCCCC4)nc(N4CCCCC4)c3[nH]2)cc1
InChIKey: NNJKUCYPSZDHCK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.49, ALogP 4.61, HBA 4, HBD 1, PSA 48.05, QED 0.74
Compound (SMILES): CCCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: UCAHLYCHDTZQAZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 422.59, ALogP 6.33, HBA 4, HBD 0, PSA 59.92, QED 0.34
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)c(-c3ccccc3)c2n1
InChIKey: PPKZTMXAHLPCAK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.48, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): COc1cccc2c1CC1(CCCCN1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2
InChIKey: OEQUHNCHYOZDKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 8.81 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.61, ALogP 4.34, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)c(C)c2n1
InChIKey: IBKMTLIEGMZENB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 306.41, ALogP 4.23, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CC(=O)c1c(-c2ccccc2)[nH]c2c(N3CCCCC3)nc(C)nc12
InChIKey: CDMOJXHGXUKXGK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 334.42, ALogP 4.13, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3c(F)cccc3F)cc2n1
InChIKey: REMKRFNRBRPTQP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 328.37, ALogP 4.2, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(-c4ccccc4)cc3)cc2n1
InChIKey: YIXHTOPCARFJTJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.48, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C1c2cc(Br)ccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1cc(Br)ccc1-5
InChIKey: YAWQJGMFKCTSSJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 614.29, ALogP 9.68, HBA 2, HBD 0, PSA 34.14, QED 0.13
Compound (SMILES): COc1ccc2c(c1)CCc1cc(OC)ccc1/[N+]([O-])=[N+]\2[O-]
InChIKey: PSEWIQFVVLQNNL-ZCXUNETKSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 300.31, ALogP 3.24, HBA 4, HBD 0, PSA 70.6, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)cc(OCCCCCC(=O)O)n2)cc1
InChIKey: PJWFCMIUXWZHRF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.47, ALogP 5.75, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2F)cc(-c2ccccc2)n1
InChIKey: HMLOZAZIPCRIAJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Brc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1
InChIKey: AELABBYPSJDWON-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 442.15, ALogP 4.92, HBA 0, HBD 0, PSA 7.76, QED 0.31
Compound (SMILES): CCc1c(-c2ccccc2)[nH]c2c(N3CCCCC3)nc(C)nc12
InChIKey: ZPRPZPQRPRSGIQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 320.44, ALogP 4.49, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)nc2n1
InChIKey: FDISOJNJAWRQOE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 293.37, ALogP 3.32, HBA 4, HBD 1, PSA 57.7, QED 0.79
Compound (SMILES): Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3)c(Br)c2n1
InChIKey: VGNPWXVVAMFRIA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.28, ALogP 4.69, HBA 3, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NTOICOGZAADBIV-KXEAFHOWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: The compound was tested for binding inhibitory activity against Endothelin A receptor from porcine aortic smooth muscle membranes.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 584.67, ALogP 0.3, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): COc1ccc(CCN(C)CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC
InChIKey: GHSNSSFMFKJXPT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 542.79, ALogP 6.14, HBA 6, HBD 1, PSA 62.24, QED 0.39
Compound (SMILES): Cc1nc(N2CCCCC2)c2sc(-c3ccccc3)cc2n1
InChIKey: WSUVZLWGPTWWTA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 309.44, ALogP 4.66, HBA 4, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): COc1ccc(CN(C)CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC
InChIKey: AENYUXFGNVUDBE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 528.76, ALogP 6.1, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1[n+]([O-])c1ccccc1[n+]2[O-]
InChIKey: YWSUTRFYAQHJFZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.3, ALogP 1.3, HBA 5, HBD 1, PSA 105.68, QED 0.32
Compound (SMILES): COc1ccc2c(c1)C(=O)C1C=C([N+]#N)C=CC1N2.[Cl-]
InChIKey: FPZGXHPPNWAVNS-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: In vitro inhibitory activity against Bak-Bh3 peptide binding to the Bcl-2 using human myeloid leukemia cell line HL-60
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 254.27, ALogP 2.59, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2)cc(-c2ccc(F)cc2)n1
InChIKey: BGDZTYGXZZTYSF-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.43, ALogP 5.58, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccccc2Cl)cc(-c2ccccc2)n1
InChIKey: HHLWAWRHPDQPLH-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 395.89, ALogP 6.09, HBA 3, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1ccccc1
InChIKey: XKMYQBUHKIAVCW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.71, ALogP 6.08, HBA 4, HBD 1, PSA 43.78, QED 0.53
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(Nc2ccc(C)cc2)n1
InChIKey: PDYHYBYOIPSDST-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.39, ALogP 3.41, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): O=C(CCNC(=O)[C@H]1CCCNC1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: PYZNQWVWNZMBOX-LBNVMWSVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 612.22, ALogP 3.35, HBA 7, HBD 3, PSA 121.25, QED 0.36
Compound (SMILES): O=C(O)CCCCCOc1cc(-c2ccc(NC(=O)C(F)(F)F)cc2)cc(-c2ccccc2)n1
InChIKey: DATRLPAIFYGEBS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 472.46, ALogP 5.94, HBA 4, HBD 2, PSA 88.52, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: VKRCVSSFTWNCBX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.51, ALogP 5.51, HBA 4, HBD 1, PSA 62.66, QED 0.45
Compound (SMILES): CC(C)Nc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: MFBASASUQBXISA-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.54, ALogP 6.26, HBA 4, HBD 2, PSA 71.45, QED 0.36
Compound (SMILES): CNc1ccc(-c2cc(OCCCCCC(=O)O)nc(-c3ccccc3)c2)cc1
InChIKey: PGYDTYLUNVVWMR-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.48, ALogP 5.48, HBA 4, HBD 2, PSA 71.45, QED 0.45
Compound (SMILES): Cc1cc(N2CCCCC2)c2[nH]c(-c3ccccc3)cc2n1
InChIKey: FOSDWGMVXWNOFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 291.4, ALogP 4.53, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): COc1ccc(OCCN(C)CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1OC
InChIKey: NVDGAAUKTHPFSV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 558.79, ALogP 5.98, HBA 7, HBD 1, PSA 71.47, QED 0.36
Compound (SMILES): N=C(N)c1ccc2oc(C(=O)NCCC(=O)NCCC(=O)O)cc2c1
InChIKey: LPCZPWHBAIGNOR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 346.34, ALogP 0.43, HBA 5, HBD 5, PSA 158.51, QED 0.34
Compound (SMILES): COc1ccc(OCCN(C)CCCN2C(=O)CSC2c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1
InChIKey: YMJMLBOAWZAJFV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 528.76, ALogP 5.97, HBA 6, HBD 1, PSA 62.24, QED 0.41
Compound (SMILES): Cc1nc(N2CCCCC2)c2oc(-c3ccccc3)cc2n1
InChIKey: AMMCABHUSVJTAC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 293.37, ALogP 4.19, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): Cc1nc(N2CCCCC2)c2c(cc(-c3ccccc3)n2C)n1
InChIKey: MDONBFHTKNSPST-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Affinity for human neuropeptide Y receptor Y5, binding was evaluated in an in vitro radioligand [125I]PYY binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 306.41, ALogP 3.93, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CN(C)c1ccc(CNC(=O)Cc2c(F)ccc(NS(=O)(=O)Cc3ccccc3)c2F)cc1
InChIKey: VEKDJUKJLMGDLS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity against coagulation factor VII was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.55, ALogP 3.83, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(N)nc(N)nc2CC)c1
InChIKey: PXQRPGCLAGOHNS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.49, ALogP 4.14, HBA 5, HBD 2, PSA 87.05, QED 0.63
Compound (SMILES): CCCCCCCOc1cccc(Cc2c(C)nc(N)nc2N)c1
InChIKey: UOCBHAOIGSQTKH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant Dihydrofolate reductase from Leishmania major.
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 328.46, ALogP 3.89, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CC(CCCCOc1cc(-c2ccccc2)c2ccccc2n1)C(=O)O
InChIKey: FCBKQQQUBFIBRZ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibition of [3H]LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 349.43, ALogP 5.17, HBA 3, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Cc1ccc2c(c1)OCO2
InChIKey: TUGILCFBIODMPH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 512.72, ALogP 5.81, HBA 6, HBD 1, PSA 62.24, QED 0.51
Compound (SMILES): CN(CCCN1C(=O)CSC1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CC1CC1
InChIKey: UFVWGMRRQSXBLK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: In vitro inhibition of K+ induced contractions of the isolated rat aorta.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.67, ALogP 5.29, HBA 4, HBD 1, PSA 43.78, QED 0.64
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CC1CCCCN1C
InChIKey: BBURUCNUCKNLNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 315.29, ALogP 3.95, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): Clc1ccc(CCN2CCCC(N3CCCC3)C2)cc1Cl
InChIKey: XZHUMOZFKIRLFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 327.3, ALogP 4.1, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: JFYMULPOOMWHNX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: compound was evaluated for the inhibitory activity against Dihydrofolate reductase in permeabilised L1210 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.47, ALogP 0.37, HBA 10, HBD 5, PSA 201.92, QED 0.24
Compound (SMILES): CC(C)(N)CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: NBNZLUJDTSYUIV-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 529.13, ALogP 3.98, HBA 6, HBD 2, PSA 106.14, QED 0.51
Compound (SMILES): CN(CCC(=O)NC(CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2[nH]1
InChIKey: HKTFAZNSYXVZNN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation induced by 20 uM adenosine 5'-diphosphate (ADP) in human platelet rich plasma (h-PRP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.48, ALogP 2.25, HBA 4, HBD 5, PSA 152.37, QED 0.26