lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)cc1
InChIKey: QVNZEPNZNGNPAV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 543.64, ALogP 5.67, HBA 4, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: TXPWHDIOFZKAAP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 543.64, ALogP 5.67, HBA 4, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(/C(=N\OCCCCC(=O)O)C(Cc2ccccc2)n2ccnc2)cc1
InChIKey: HUEHGTXCHOBDGH-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 469.56, ALogP 3.75, HBA 7, HBD 1, PSA 110.85, QED 0.25
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: UVVBLIXCOWILDE-CDAOSPPRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 606.72, ALogP 6.28, HBA 5, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): CSc1ccc(/C(=N\OCCCCC(=O)O)C(Cc2ccccc2)n2ccnc2)cc1
InChIKey: WENVBWJMYILCLS-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 437.57, ALogP 5.06, HBA 6, HBD 1, PSA 76.71, QED 0.19
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccc(Br)cc1)C(Cc1ccccc1)n1ccnc1
InChIKey: ROCZUWRISOHFGY-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 470.37, ALogP 5.11, HBA 5, HBD 1, PSA 76.71, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(=O)CCS2
InChIKey: AIVXUNRQBRKFJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding to human erythrocyte Carbonic anhydrase II was determined by fluorescence competition assay employing the fluorescent CA inhibitor dansylamide
Measurement: Ki = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 249.34, ALogP 1.07, HBA 5, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccc(F)cc1)n1ccnc1
InChIKey: JMHKAHMSSOZNET-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: BQKVUUOEFFCBIC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 516.67, ALogP 6.05, HBA 4, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MPSLKVRMDJEJGK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 513.64, ALogP 5.39, HBA 4, HBD 2, PSA 84.99, QED 0.43
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21
InChIKey: JHSHXKJSPVHPCJ-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 463.51, ALogP 3.42, HBA 6, HBD 2, PSA 101.78, QED 0.42
Compound (SMILES): N#Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: GDPQCZJZKFQSEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 403.49, ALogP 2.27, HBA 5, HBD 2, PSA 98.38, QED 0.66
Compound (SMILES): O=C(Nc1cccc(Br)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WYTZRUHINMRSQZ-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RXEYBUJREBXOGM-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 579.66, ALogP 6.01, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: PMKCKRQRYYWJER-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 520.63, ALogP 5.8, HBA 4, HBD 2, PSA 81.75, QED 0.3
Compound (SMILES): O=C(O)CCCCO/N=C(\c1ccccc1)C(Cc1ccc(Cl)cc1)n1ccnc1
InChIKey: MVLFFWAWLSEFGL-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.92, ALogP 5, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1F)n1ccnc1
InChIKey: NXBYFLZPDGYXOV-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1cccc(F)c1)n1ccnc1
InChIKey: PAMPZFDGHIGNHW-WNAAXNPUSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.51, ALogP 5.01, HBA 5, HBD 1, PSA 76.71, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCc2ccccc2)c2ccccc2N(c2ccccc2)C1=O
InChIKey: BPQLPWWCJLTEFV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 490.56, ALogP 5.13, HBA 3, HBD 2, PSA 81.75, QED 0.37
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1
InChIKey: DWSOZYFSYVOVOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its ability inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-hydroxytryptamine 1D receptor beta in CHO-K1 cells; value ranges from 0.6-2.0
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: PQXOBNRJDNMYDD-STLTWMRASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.62, ALogP 5.67, HBA 4, HBD 3, PSA 69.92, QED 0.45
Compound (SMILES): c1ccc(Nc2nc[nH]c3nnc(Nc4ccccc4)c2-3)cc1
InChIKey: IZWVMBDZDRQDDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 302.34, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.53
Compound (SMILES): CN1CCC(O)(c2ccccc2)C(C(=O)c2ccccc2)C1
InChIKey: TVRFABREAYQAQA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.38, ALogP 2.71, HBA 3, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)C2CN(C)CCC2(O)c2ccc(C)cc2)cc1
InChIKey: SWFNNRQTSSTAGB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA Uptake at Dopamine transporter in rat cortex was measured by liquid scintillation spectrometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 323.44, ALogP 3.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: IHKXNASEHPDDLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CC3[C@H]4C[C@@H]5C[C@@H](C[C@H]3C5)C4)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: QJNXMJIRUCNPTJ-AOLJIALFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 577.73, ALogP 6.03, HBA 4, HBD 2, PSA 84.99, QED 0.35
Compound (SMILES): O=C(O)/C=C/CCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: VGFLQGYJLNELDT-NPXDQVHRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.45, ALogP 4.12, HBA 5, HBD 1, PSA 76.71, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC2[C@H]3C[C@@H]4C[C@@H](C[C@H]2C4)C3)c2ccccc2N(c2ccccc2)C1=O
InChIKey: OSPBDIKHWUJZRP-WNECANPSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 534.66, ALogP 5.96, HBA 3, HBD 2, PSA 81.75, QED 0.4
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: BTDYXGVLMLMAGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.53, ALogP 3.09, HBA 6, HBD 2, PSA 117.73, QED 0.29
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccccc4[N+](=O)[O-])CC3)cc12
InChIKey: KFNKMGLTVNEZJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 423.47, ALogP 2.3, HBA 6, HBD 2, PSA 117.73, QED 0.44
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIKey: ZPIGMVKWDIWIQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): NCCc1c[nH]c2ccc(OCCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12
InChIKey: RGPLSFRRJSKYHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 479.58, ALogP 3.87, HBA 6, HBD 2, PSA 117.73, QED 0.24
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(CN)cc4)CC3)cc12
InChIKey: XBGNJVHCNNIMKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.52, ALogP 1.86, HBA 5, HBD 3, PSA 100.61, QED 0.56
Compound (SMILES): O=C(O)CCCCO/N=C(/Cn1ccnc1)c1ccccc1
InChIKey: MUDPLRYELCSFII-SDXDJHTJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): CCCCCCc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1
InChIKey: IWRRIZAWPMWTEI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.51, ALogP 5.07, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: DXBZKZASSVRYNZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 531.63, ALogP 5.53, HBA 4, HBD 2, PSA 84.99, QED 0.41
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2cccc(OC(F)(F)F)c2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: SJIPGRSQMXNQHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 554.57, ALogP 6.22, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: RZERRLOTRSJIAW-FWOIXCLGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 534.66, ALogP 6.1, HBA 3, HBD 2, PSA 81.75, QED 0.39
Compound (SMILES): CN(C)c1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: IVRVJJFNRGZRHF-BTUMKIIJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 577.73, ALogP 6.17, HBA 4, HBD 2, PSA 84.99, QED 0.34
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: GUMMIGCURXZIEJ-LEFJSOTASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.9772 nM (pChEMBL 9.010000228881836)
Descriptors: MW 578.67, ALogP 5.8, HBA 4, HBD 3, PSA 119.05, QED 0.32
Compound (SMILES): C[Si](C)(C)CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SVTIPKXKXLLASX-UTINFBMNSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 249.38
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccn1)n1ccnc1
InChIKey: RGKFRDSUSCQIBX-YYDJUVGSSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 398.51, ALogP 4.27, HBA 6, HBD 1, PSA 89.6, QED 0.35
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)c1ccccc1
InChIKey: MUDPLRYELCSFII-OBGWFSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 301.35, ALogP 2.56, HBA 5, HBD 1, PSA 76.71, QED 0.44
Compound (SMILES): O=C(O)CCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: SYEVLCDDQFOPCI-SAPNQHFASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 76.71, QED 0.45
Compound (SMILES): O=C(O)CCCCO/N=C(\Cn1ccnc1)C1CCCCC1
InChIKey: MIINYQJOYVSAKR-OBGWFSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 307.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.71, QED 0.43
Compound (SMILES): O=C(Nc1cccc(Cl)c1)NC1C(=O)N(c2ccccc2)c2ccccc2N(C2CC3CCC2C3)C1=O
InChIKey: CHSGILFCTATPHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 515.01, ALogP 5.73, HBA 3, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc(OC4CCOCC4)cc3)cccc2n1
InChIKey: CBGLAWXOMZABBE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: In vitro inhibition of human dihydrofolate reductase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.46, ALogP 3.5, HBA 7, HBD 2, PSA 96.28, QED 0.73
Compound (SMILES): NC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DNJKYTRZNPUEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.41, ALogP 0.63, HBA 5, HBD 4, PSA 161.45, QED 0.61
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCC)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: URRORMMJTPTXJI-UOTIDGTBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.65, ALogP 7.08, HBA 3, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: LKPXKRQIQWQJOR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 534.66, ALogP 6.19, HBA 4, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): O=C(O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: LBMBJNYANOLTNM-WJTDDFOZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.52, ALogP 4.87, HBA 5, HBD 1, PSA 76.71, QED 0.33
Compound (SMILES): O=C(O)CCCCO/N=C(/C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: LBMBJNYANOLTNM-BZZOAKBMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 397.52, ALogP 4.87, HBA 5, HBD 1, PSA 76.71, QED 0.33
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: HYJNXVDECKJAJZ-SHHOIMCASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.5, ALogP 4.73, HBA 5, HBD 1, PSA 76.71, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: WRLLNWFSIGDIRC-ILDDTBCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 404.59, ALogP 5.28, HBA 4, HBD 3, PSA 69.92, QED 0.52
Compound (SMILES): CC(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: CYKZHZIOBOPBJQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 474.54, ALogP 5.07, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): CC(C)CC(C)N1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: AVGAGBPBTDARPF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 470.57, ALogP 5.32, HBA 3, HBD 2, PSA 81.75, QED 0.48
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: XSLMNPNUYGOXDD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 470.57, ALogP 5.32, HBA 3, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)O[C@@](C)(CCCO)[C@@H]1CC[C@@H](CO)C[C@@H]21
InChIKey: PHILDZBONNKMNU-UOTIDGTBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to Cannabinoid receptor 2 from mouse spleen was measured using [3H]CP-55940 as radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 432.65, ALogP 6.06, HBA 4, HBD 3, PSA 69.92, QED 0.39
Compound (SMILES): CCN[C@H]1CN(CCCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: HGBPNIMTCLLANK-NSHDSACASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was reported against Carbonic anhydrase II
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 397.54, ALogP 0.48, HBA 7, HBD 2, PSA 118.8, QED 0.62
Compound (SMILES): C/C(=N\OCCCCC(=O)O)C(Cc1ccccc1)n1ccnc1
InChIKey: BCYFFYZXYAKMJO-HMMYKYKNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 329.4, ALogP 3.31, HBA 5, HBD 1, PSA 76.71, QED 0.41
Compound (SMILES): CC(C)(C)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2F)c2ccccc21
InChIKey: DDYJSCZMAFSYPP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 488.56, ALogP 5.46, HBA 3, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): CSc1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIKey: NRARCHIWZOTYGP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 546.67, ALogP 6.33, HBA 4, HBD 2, PSA 81.75, QED 0.27
Compound (SMILES): CCCCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: DJEFKQCWHPGNSD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 442.52, ALogP 4.69, HBA 3, HBD 2, PSA 81.75, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: JATZNFJNGLRAJC-BTUMKIIJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 591.71, ALogP 6.06, HBA 4, HBD 3, PSA 110.85, QED 0.3
Compound (SMILES): CC(O)C(O)Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: MUKOBXLJRSKVDC-NLABRGIPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 623.75, ALogP 5.22, HBA 6, HBD 5, PSA 134.24, QED 0.17
Compound (SMILES): CC(C)C(C)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21
InChIKey: LTQYWRCVKWBDCV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 470.57, ALogP 5.18, HBA 3, HBD 2, PSA 81.75, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)nn2-c1ccccc1
InChIKey: CGWOMXNQGSNOHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.33, ALogP 3.06, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1nc(N)c2c(Nc3cccc(Cl)c3)[nH]nc2n1
InChIKey: YASYSLUSCVNMAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 275.7, ALogP 1.91, HBA 6, HBD 4, PSA 118.53, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)NC1C(=O)N(CCC2CCCC2)c2ccccc2N(c2ccccc2F)C1=O
InChIKey: LCHUVBRBWHZIGO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 500.57, ALogP 5.61, HBA 3, HBD 2, PSA 81.75, QED 0.43
Compound (SMILES): C[Si](C)(/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: LRRZBFWXMHNNHE-PAEBUHFLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.49
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1
InChIKey: VQHKDCUXFKNNMT-ODCIPOBUSA-O
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity towards C-C chemokine receptor type 1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.54, ALogP 7.63, HBA 2, HBD 1, PSA 38.33, QED 0.32
Compound (SMILES): C[C@H](O)[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: SXSOGNHLWNMVOY-IEJFQWGMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 520.1, ALogP 4.1, HBA 5, HBD 3, PSA 98.74, QED 0.49
Compound (SMILES): C[C@H](CN1C2CCC1CC(Cc1ccc(Cl)cc1)C2)NC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIKey: QDNRONLZDDMDPZ-UINAOQCUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.07, ALogP 4.74, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12
InChIKey: WVHUWFFMJSENNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for cloned human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 497.6, ALogP 3.65, HBA 5, HBD 3, PSA 103.69, QED 0.34
Compound (SMILES): Clc1cccc(Nc2[nH]cnc3nnc(NCc4ccccc4)c2-3)c1
InChIKey: BEXPELAOVIOQHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.81, ALogP 4.31, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): CN(C)c1ccc(Nc2[nH]nc3ncnc(Nc4cccc(Cl)c4)c23)cc1
InChIKey: DBMNQXNYFIEZLF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against v-Abl tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.86, ALogP 4.56, HBA 6, HBD 3, PSA 81.76, QED 0.47
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1C(=O)N(CC23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)c2ccccc2N(c2ccccc2)C1=O
InChIKey: WEJAEIIVFZYFGG-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 613.56, ALogP 6.87, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CCc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: KFHXMNLETQUHST-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.4, ALogP 4.02, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CCCCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: NMBIPAUSMWERKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 773.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 343.51, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: RUPSYJLMLWRWPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 364.37, ALogP 3.76, HBA 3, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): CC(CC1CCCC1)c1cccc2c1NC(=O)C(NC(=O)Nc1ccccc1)C(=O)N2c1ccccc1
InChIKey: QYAYECGAZNDCJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 496.61, ALogP 6.18, HBA 3, HBD 3, PSA 90.54, QED 0.36
Compound (SMILES): Nc1cccc(NC(=O)NC2C(=O)N(CC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)c3ccccc3N(c3ccccc3)C2=O)c1
InChIKey: IVHJTYLSZAYNJH-BNQLQADTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [3H]pCCK-8 against Cholecystokinin type B receptor of guinea pig cerebral cortex membranes
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 549.68, ALogP 5.69, HBA 4, HBD 3, PSA 107.77, QED 0.28
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c(C)c1C
InChIKey: SUZXNODIMMRFSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.49, ALogP 4.53, HBA 5, HBD 0, PSA 64.33, QED 0.5
Compound (SMILES): C[Si](C)(C)c1ccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: YAEKSAQPMXIOQF-QKPAOTATSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)c1cccc(CN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1
InChIKey: FKYUXJFSVYPRMH-QKPAOTATSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 325.48
Compound (SMILES): C[Si](C)(C)CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: LSSAZCXUMNMRSK-WRWGMCAJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Tested in vitro for the inhibition constant against human lysosomal alpha-glucosidase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 277.44
Compound (SMILES): C[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AHYWGPQILWVHMI-RANDFCPBSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 275.42
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): O=C(O)CCCCO/N=C(/Cn1ccnc1)C1CCCCC1
InChIKey: MIINYQJOYVSAKR-SDXDJHTJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 307.39, ALogP 3.09, HBA 5, HBD 1, PSA 76.71, QED 0.43
Compound (SMILES): CCCCCC/C(Cn1ccnc1)=N\OCCCCC(=O)O
InChIKey: OJEWBVIQOKRDGN-OBGWFSINSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 309.41, ALogP 3.48, HBA 5, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): CCOC(=O)CCCCO/N=C(\C1CCCCC1)C(Cc1ccccc1)n1ccnc1
InChIKey: SSQTYYCKNNMROC-IMVLJIQESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.57, ALogP 5.35, HBA 6, HBD 0, PSA 65.71, QED 0.2
Compound (SMILES): O=C(O)COCCO/N=C(\c1ccccc1)C(Cc1ccccc1)n1ccnc1
InChIKey: GQHSIAHKOHCABI-ZNTNEXAZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane-A2 receptor binding affinity to displace by 50% [3H]-SQ 29548 binding from washed human platelets
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.44, ALogP 3.19, HBA 6, HBD 1, PSA 85.94, QED 0.31
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cnccc12
InChIKey: TXQGQAZDHWLMHQ-ASVWTAOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc12
InChIKey: ZBVYRMZLONJXKM-BKHJTQGXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
InChIKey: NFAIUGGVGYAECP-ASVWTAOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radioligand
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 579.7, ALogP 3.78, HBA 6, HBD 4, PSA 137.65, QED 0.24
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at human mGlu3 receptor expressed in CHO cell membranes by GTPgammaS binding assay
Measurement: EC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CCCCCCCOC(=O)C1=C(c2ccccc2)CCN(CC)C1.O=C(O)C(=O)O
InChIKey: NNZFGQZAXFFBFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 329.48, ALogP 4.68, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): NCc1ccc(-c2ccc(CN)cc2)cc1
InChIKey: RHUSPSRLFVISPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]RAMHA from histamine H3 receptor in rat brain membranes
Measurement: Ki = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 212.3, ALogP 2.27, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn3cccnc3c2-c2ccc(F)cc2)cc1
InChIKey: GEHWHZMVFWHVDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 4201 nM (pChEMBL 5.380000114440918)
Descriptors: MW 367.41, ALogP 3.61, HBA 5, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): Cc1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1
InChIKey: ICEKYYLCCSJYQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.43, ALogP 3.91, HBA 5, HBD 0, PSA 64.33, QED 0.54
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/C(=O)O
InChIKey: JEBHVXKBUHTWTE-VFPJVFCJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for binding affinity against Cholecystokinin type B receptor on guinea pig cortex in experiment 2
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 690.75, ALogP 1.03, HBA 7, HBD 7, PSA 241.09, QED 0.09
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: YJPQVTKXGCBSPW-DZUOILHNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Ability to displace 1 nM [3H]pCCK-8 from rat Cholecystokinin type B receptor stably expressing in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 692.81, ALogP 2.79, HBA 7, HBD 6, PSA 213.02, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RGYLYUZOGHTBRF-BIHRQFPBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [3H]pCCK-8 binding to Cholecystokinin type A receptor of Guinea pig pancreatic membranes
Measurement: Ki = 36133 nM (pChEMBL 4.440000057220459)
Descriptors: MW 596.71, ALogP 0.45, HBA 7, HBD 7, PSA 209.5, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIKey: RDZJYRCUGADIDN-AXPLDACSSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1119.29
Compound (SMILES): Cc1cn2nc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2nc1C
InChIKey: WQJUKRJEMLVPBH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 2133 nM (pChEMBL 5.670000076293945)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): Cc1cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn2c1C
InChIKey: WHGZGEFGZXHTST-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in 143.98.2 from human osteosarcoma cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.46, ALogP 4.22, HBA 5, HBD 0, PSA 64.33, QED 0.52
Compound (SMILES): COc1cc(NC(=O)N[C@H](C)CN2C3CCC2CC(Cc2ccc(Cl)cc2)C3)cc(OC)c1OC
InChIKey: HLDKNBAUHHXAGK-UINAOQCUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was tested for its ability to inhibit C-C chemokine receptor type 3 receptor
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 502.06, ALogP 5.36, HBA 5, HBD 2, PSA 72.06, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCCC2=O)c([N+](=O)[O-])c1
InChIKey: FPCPYSKJIRSWIG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.28, ALogP 0.37, HBA 5, HBD 1, PSA 123.61, QED 0.63
Compound (SMILES): C[Si](C)(CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)c1ccccc1
InChIKey: IMAIUDSMQLKKAT-YYIAUSFCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.51
Compound (SMILES): C[Si](C)(C)CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: YTJHADZHOXMGCE-YVECIDJPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Tested in vitro for the inhibition constant against rat small intestinal isomaltase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 291.46
Compound (SMILES): CCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(=O)O
InChIKey: ZRBMWKJNKBFNDY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M2 using membranes from transfected CHO cells
Measurement: IC50 = 2763.7 nM (pChEMBL 5.559999942779541)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 0, PSA 29.54, QED 0.78