lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction in amyloid beta levels by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 224.26, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 4 ug/mL collagen with PPACK
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]R214127 from rat cloned mGluR1 receptor expressed in CHO-T-Rex cells after 30 mins by liquid scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of citreated human platelet (h-PRP) aggregation induced by 4 ug/mL collagen
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was tested for its binding affinity against cloned human 5-hydroxytryptamine 1E receptor in CHO cells using [3H]-5-HT
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIKey: CMUNADRSMWGGGA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Vitronectin receptor (alpha V beta 3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.44, ALogP 0.97, HBA 4, HBD 4, PSA 139.82, QED 0.44
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor alpha expressed in CHO-K1 cells, using [3H]-5-HT as the radioligand.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCOC(=O)COC1CCN(C(=O)[C@H](C)NC(=O)c2ccc(/C(N)=N/O)cc2)CC1
InChIKey: WBNUCLPUOSXSNJ-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Vitronectin receptor (alpha V beta 3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.47, ALogP 0.47, HBA 7, HBD 3, PSA 143.55, QED 0.18
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC(C)=C/C=C1\Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VRWXHHASXOUVMH-FBHDLOMBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (hMR); not active
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.46, ALogP 6.8, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor expressed in SF-12 cells
Measurement: Ki = 564 nM (pChEMBL 6.25)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P21447
Assay: Inhibition of P-glycoprotein, mouse L-mdr1a expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCSCCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IZHJCSHFOPUFEW-WJLXUBJISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.58, ALogP 3.62, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O
InChIKey: IXCUJFRBJKGYEX-KIQRJQQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCSCC(=O)O
InChIKey: HZBQZRYBXKBYMJ-OMNKJVMTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IGRHMJRVBYYCFZ-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 420.52, ALogP 3.83, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: XJDMSHQBMRWTHV-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.98, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: MUXRJLRPFWRNBH-BFFDIYQRSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 438.99, ALogP 4.32, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: In vitro binding affinity for PBR (peripheral benzodiazepine receptor) in monkey brain
Measurement: Ki = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: UADMBZFZZOBWBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48764
Assay: Compound is screened in AP1 cells expressing human NHE-3 for sodium hydrogen exchange activity
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 320.37, ALogP 0.6, HBA 4, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCSCCC(=O)O
InChIKey: GEGZUKCXRBOEAP-MAEOAUKBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PURDMSRYPDDRFJ-BUHCESQUSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound was tested for inhibitory activity against ACAT from rabbit adrenal gland
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 487.77, ALogP 10.35, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-FFEQYNEASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: ORSJUPRAHPZYRL-XHTUOEPPSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P35375
Assay: Affinity for mouse Prostanoid EP1 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.57, ALogP 2.85, HBA 6, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
InChIKey: KZNUTTVPLNHFID-ZVAONMGWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Effective concentration for increased intracellular c-AMP production by mouse Prostanoid EP4 receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.54, ALogP 2.71, HBA 6, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2[nH]cnc2n1
InChIKey: ZOPQOYFSTHMWDX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.32, ALogP 2.14, HBA 7, HBD 2, PSA 123.62, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
InChIKey: UIRIJSKPTMDRCG-IBGZPJMESA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: In vitro displacement of [3H]- SCH 23390 from the dopamine receptor D1 of bovine striatal membrane
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.53, ALogP 4.42, HBA 4, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KPXVCGPCRXEDLT-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was determined as displacement of [3H]N-R-methylhistamine from C6 cell membranes expressing rat histamine H3 receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.56
Compound (SMILES): O=c1c(C(c2ccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: GSKXJQZBERQLFV-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 746.68, ALogP 7.3, HBA 12, HBD 4, PSA 201.76, QED 0.13
Compound (SMILES): c1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1
InChIKey: GSXJSGMDWKPVBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.41, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: UEVAHGMTRWGMTB-JBXUNAHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against mu-opioid receptor by using [3H]DAGO as radioligand in rat brain
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 611.75, ALogP -1.37, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): COC(=O)C1CC2CCCC1N2
InChIKey: UQNMBYYNYGZWBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M2 in rat cerebral cortical membranes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 169.22, ALogP 0.69, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1
InChIKey: BDHMSYNBSBZCAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1C8
Assay: Antagonist activity at mouse wild type 5HT6 receptor expressed in COS7 cells assessed as inhibition of serotonin-induced cAMP accumulation by HTRF assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 487.36, ALogP 2.85, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCCCCCCCCCC/C(S)=N/c1c(C(C)C)cccc1C(C)C
InChIKey: ZNAMSRLUCLZWRT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Compound was tested for inhibitory activity against ACAT from rabbit adrenal gland
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 403.72, ALogP 9.59, HBA 1, HBD 1, PSA 12.36, QED 0.13
Compound (SMILES): NC[C@@H](CC(=O)O)c1ccc(Cl)cc1
InChIKey: KPYSYYIEGFHWSV-MRVPVSSYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 213.66, ALogP 1.86, HBA 2, HBD 2, PSA 63.32, QED 0.8
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]1c1ccccc1
InChIKey: AVXGCGYACIYZAR-INIZCTEOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 273.76, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
InChIKey: FSVJFNAIGNNGKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.41, ALogP 2.53, HBA 2, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CC(=O)OC1CC2CCCC1N2
InChIKey: HHXDJDWQQPSWHW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M1 in rat cerebral cortical membranes
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 169.22, ALogP 0.83, HBA 3, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): CC(=O)OC1CC2CCCC1N2C
InChIKey: SEGNDTHRZAYKPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine receptor M3 in rat cerebral cortical membranes
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 183.25, ALogP 1.17, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: SCMSYZJDIQPSDI-SRVKXCTJSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 314.38, ALogP 0.53, HBA 4, HBD 3, PSA 108.03, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C
InChIKey: SRVFFFJZQVENJC-IHRRRGAJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Mus musculus
UniProt: Q3UP87
Assay: Inhibition of neutrophil elastase activation in beta-estradiol differentiated mouse EcoM-G cells after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 1.01, HBA 5, HBD 2, PSA 97.03, QED 0.46
Compound (SMILES): COC(=O)c1cc(O)c(O)c(O)c1
InChIKey: FBSFWRHWHYMIOG-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4941 nM (pChEMBL 5.309999942779541)
Descriptors: MW 184.15, ALogP 0.59, HBA 5, HBD 3, PSA 86.99, QED 0.44
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: BZXMLCVDKDXRQY-AFARHQOCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human GCGR expressed in CHO cells assessed as inhibition of glucagon-induced cAMP accumulation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 563.62, ALogP 6.43, HBA 4, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
InChIKey: VWQWXZAWFPZJDA-CGVGKPPMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.54, ALogP 2.2, HBA 7, HBD 3, PSA 138.2, QED 0.51
Compound (SMILES): CC(=O)OC(C)C[N+](C)(C)C
InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 160.24, ALogP 0.64, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cncn1CCN1CCOCC1
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.24, ALogP 0.12, HBA 6, HBD 0, PSA 73.43, QED 0.54
Compound (SMILES): CCCC(C)(COC(N)=O)COC(N)=O
InChIKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 218.25, ALogP 0.98, HBA 4, HBD 2, PSA 104.64, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-ZJKZPDEISA-N
Target: Gamma-secretase subunit PEN-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ42
Assay: Compound required for inhibition of gamma-secretase-mediated formation of Abeta1-40 polypeptide
Measurement: ED50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)ccc2N1
InChIKey: MPGBYGNPFRLHAO-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in baculovirus-infected insect microsomes
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 2.63, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)CCCC(=O)O)CC3)C2=O)cc1
InChIKey: LGMJTDJBKYJNMX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to Vitronectin receptor (alpha V beta 3)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 386.45, ALogP 1.57, HBA 4, HBD 3, PSA 127.79, QED 0.5
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement by compound of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from rat cortical membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 4 ug/mL collagen with PPACK
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1F receptor in human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D3 expressed in CHO cells by, using [3H]-spiperone as radioligand
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 2275 nM (pChEMBL 5.639999866485596)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CN(C)[C@H]1CCc2ccc3[nH]ccc3c2C1
InChIKey: HENBLLXAHPTGHX-NSHDSACASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 214.31, ALogP 2.59, HBA 1, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity (IC50) against human androgen receptor expressed in CV-1 cells
Measurement: IC50 = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN1CCN(c2nc3ccccc3c3c2CCC3)CC1
InChIKey: CEBVPYLGYUSDAP-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JJ16
Assay: Displacement of [3H]granisetron from 5-hydroxytryptamine 3 receptor of rat cortical membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 267.38, ALogP 2.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LAWVRGYBVSVDED-JYJNAYRXSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 550.57, ALogP -3.63, HBA 8, HBD 9, PSA 281.42, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JQQPAMCEEOBVRO-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 620.6, ALogP -5.9, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=c1c(Br)cc(Br)c2n1CC1CNCC2C1
InChIKey: UIRFWXCFBPYLDL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1c(Cl)cc(Cl)c2n1CC1CNCC2C1
InChIKey: MBFUUTUPEKSDBX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 259.14, ALogP 1.86, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PIRKTBPNORXZJD-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 684.69, ALogP -4.76, HBA 11, HBD 11, PSA 336.37, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ULKYPKCVQKXPOK-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 546.56, ALogP -4.76, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: MXKNSGFKNLHMML-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 543.58, ALogP -4.64, HBA 8, HBD 9, PSA 290.29, QED 0.05
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: ISSFWLVXRAXPAT-DCGLDWPTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 544.57, ALogP -4.04, HBA 8, HBD 9, PSA 284.5, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CS(=O)(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BYAJINXSXQREIN-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 578.56, ALogP -6.08, HBA 10, HBD 10, PSA 316.14, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NOGJEZSRANWTRH-OXKPXZTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 562.56, ALogP -5.74, HBA 9, HBD 10, PSA 305.06, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SNKLZYNRZMCEJU-YFKTTZPYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 604.6, ALogP -4.91, HBA 10, HBD 11, PSA 319.3, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: SNKLZYNRZMCEJU-BJDJZHNGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 604.6, ALogP -4.91, HBA 10, HBD 11, PSA 319.3, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VSEAEAOBIZHMFV-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CCEWOJIAQCICDN-XDQVBPFNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 586.63, ALogP -3.88, HBA 9, HBD 9, PSA 273.21, QED 0.08
Compound (SMILES): C1=C(c2cccnc2)C2CCC(CC1)N2
InChIKey: BACMDOCEIHERJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]nicotine as radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: ZWFZEAWYCOFELN-MRHIQRDNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 588.64, ALogP -3.94, HBA 9, HBD 9, PSA 284.5, QED 0.07
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1N2
InChIKey: OWYJMZSLCXNXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 186.26, ALogP 1.99, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)C(=O)O
InChIKey: OLVDWCZCVVGDHW-PGUXBMHVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.53, ALogP -4.22, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)[C@H](Cc2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: PECKOTHCSJMAES-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 636.69, ALogP -3.15, HBA 9, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PKIIHLJERYMZGK-TXRDPFJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 574.62, ALogP -4.19, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc(C(F)(F)F)c2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VEUVXVVWIPGJHE-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 690.66, ALogP -2, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-RNJOBUHISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: BOHIOMJEXMWHQC-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 618.63, ALogP -4.52, HBA 10, HBD 11, PSA 319.3, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: VNNMTZFLPCRBMP-MHORFTMASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 652.69, ALogP -3.44, HBA 10, HBD 11, PSA 302.23, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DFGWDLNQNIFHBN-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): NCCCC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-XGUBFFRZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NCCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LIVJMKKGGBCAKD-AJNGGQMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 617.69, ALogP -4.47, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): O=c1c(Cl)ccc2n1CC1CNCC2C1
InChIKey: NBGMTBMAENFSAW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Effective concentration in KXalpha-3-beta-4R2 cells expressing rat nicotinic acetylcholine receptor alpha3-beta4 subunits
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): NC(=O)CC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-RNJOBUHISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): NCCC[C@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-CRWXNKLISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NCCC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BBQOZRDGEGTYPJ-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 603.66, ALogP -4.86, HBA 10, HBD 10, PSA 310.52, QED 0.06
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: JPTRMWXSXVJLJS-CYDGBPFRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 617.64, ALogP -5.33, HBA 10, HBD 10, PSA 327.59, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CCNC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: KXTBADBGYGMUFO-SRVKXCTJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.59, ALogP -4.37, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05