lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JKJQIKBJVOJXEW-FIVJMQNTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 758.84, ALogP 1.39, HBA 10, HBD 9, PSA 306.1, QED 0.02
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OC[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)c1
InChIKey: RSSJVHOWPFYJAW-OFWUGVANSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.52, ALogP 3.47, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): O=C(O)C[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: MOVQLCRUQCRCQO-SSYAZFEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 677.67, ALogP 5.2, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): CCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: RYZIHLMZTFMVGB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 275.36, ALogP 1.66, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1cc(C)n(CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1
InChIKey: MTDRWJLSTNOLOR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human hepatic microsomes
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.62, ALogP 6.48, HBA 5, HBD 1, PSA 64.96, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc(Cl)c2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XAICIXVWSSVFLB-FIVJMQNTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 748.29, ALogP 2.14, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2ccc(F)cc2)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PNHFLSSJSUEMCY-NIDMRMLBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to Thrombin receptor 1 (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 731.83, ALogP 1.63, HBA 8, HBD 9, PSA 262.96, QED 0.04
Compound (SMILES): CCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIKey: ZRYBMSQUMSNNKM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 387.57, ALogP 4.78, HBA 6, HBD 2, PSA 89.23, QED 0.51
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: OCSQKSSLYYSHOM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.61, ALogP 5.87, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc2c(c1)-c1ccccc1-2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDMDPNVILMXMEN-CPCREDONSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 651.81, ALogP 3.36, HBA 5, HBD 7, PSA 192.29, QED 0.06
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HRYITGOEDRTTLM-FRSCJGFNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 747.9, ALogP -3.52, HBA 10, HBD 11, PSA 342.33, QED 0.03
Compound (SMILES): Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-]
InChIKey: MNAHXOPJHCWFKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.34, ALogP 1.73, HBA 4, HBD 1, PSA 50.63, QED 0.27
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
InChIKey: ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to VX-human AChE complex
Measurement: Kd = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-]
InChIKey: QELSIJXWEROXOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 288.31, ALogP -0.2, HBA 4, HBD 2, PSA 92.67, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc(=O)c2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TXWJMOUHBYMVSM-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 645.76, ALogP 1.82, HBA 7, HBD 7, PSA 222.5, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]cnc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VAPHDMBTCQWZQH-URORMMCBSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 611.71, ALogP 0.86, HBA 6, HBD 8, PSA 220.97, QED 0.05
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCOC3CCCC3)n2)cc1
InChIKey: CWSRMSBFXAGITP-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 8333 nM (pChEMBL 5.079999923706055)
Descriptors: MW 577.71, ALogP 4.3, HBA 9, HBD 3, PSA 139.47, QED 0.19
Compound (SMILES): O=C(CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1)N1CCCC1
InChIKey: ZNVSBFVJADWRNG-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 590.71, ALogP 3.35, HBA 9, HBD 3, PSA 150.55, QED 0.2
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: UWQDGCAENPSCTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.51, ALogP 4.71, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NC1CCN(CC2CCCCCCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: KELZXWMCYLASJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.66, ALogP 6.65, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): O=C(NC1CCN(CC2CCCCC2)CC1)C1c2ccccc2Oc2ccccc21
InChIKey: QDBACOKTSIEAAJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): COc1ccc(OC)c(CCN)c1
InChIKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 181.24, ALogP 1.2, HBA 3, HBD 1, PSA 44.48, QED 0.76
Compound (SMILES): CCCCCCN1CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1
InChIKey: ZSBQWSHGCMDNMD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 5.09, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NC1CCC2CCCCC2C1
InChIKey: HWZYIXBTTTVXCF-XGOMFGJGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 705.72, ALogP 5.88, HBA 5, HBD 4, PSA 144.91, QED 0.21
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCC2CCCCC2C1
InChIKey: SMLBIQFQTTWYDY-CYQSLLOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 691.7, ALogP 5.44, HBA 5, HBD 3, PSA 136.12, QED 0.28
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(Cl)cc2-n2cccc21
InChIKey: LGSYIVFOVUECCT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: RNIPJYFZGXJSDD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.37, ALogP 5.41, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCc2cccnc2)C1
InChIKey: VJFJSFWLQFMARN-PCFFTZKOSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 549.63, ALogP 3.29, HBA 6, HBD 1, PSA 91, QED 0.41
Compound (SMILES): CCC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: HEZHPIKXSPGSNL-DFVQGABXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 473.68, ALogP 6.71, HBA 2, HBD 1, PSA 38.33, QED 0.37
Compound (SMILES): CC1(C)CCC(NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1
InChIKey: AUROWYJLELKNKL-AVJYQCBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 679.69, ALogP 5.49, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): CC1(C)CCC(NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C(=O)N2CCC3(CCCC3)CC2)CC1
InChIKey: AUROWYJLELKNKL-QBHOUYDASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 679.69, ALogP 5.49, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(O)nc3)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: QHJCIJAYYGBMRP-PRNYMFJNSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 507.59, ALogP 3.23, HBA 5, HBD 2, PSA 92.77, QED 0.44
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WDFRRHNMLAWMDT-KDXMTYKHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 745.88, ALogP 5.45, HBA 8, HBD 4, PSA 153.7, QED 0.13
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCCNCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: AYOSCIGSRGQEHC-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 741.94, ALogP 4.5, HBA 11, HBD 6, PSA 189.09, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCSCc3csc(C=C(N)N)n3)C2=O)c1
InChIKey: ORKTXEXUNGBQLE-DHUJRADRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 769.95, ALogP 4.56, HBA 11, HBD 6, PSA 206.16, QED 0.09
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCSCc4csc(C=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: LOQFTNBNQJALJO-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 755.93, ALogP 4.55, HBA 11, HBD 6, PSA 206.16, QED 0.1
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(Cc3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: FCTLXWGMRSGBKF-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 639.66, ALogP 5.29, HBA 9, HBD 3, PSA 139.47, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3cccc(OC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PALXQBXYYREPMI-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 773.93, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCOC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: IJLVVMDQXVMEAV-WBCKFURZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 787.96, ALogP 6.4, HBA 8, HBD 4, PSA 153.7, QED 0.09
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: HWTHDEITPOXGRT-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2cccc3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UQDKBKZHPWRDND-FDPSPTRRSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 763.9, ALogP 2.64, HBA 8, HBD 9, PSA 262.96, QED 0.03
Compound (SMILES): C[N+]1(CC2CCCCCCC2)CCC(NC(=O)c2c3ccccc3cc3ccccc23)CC1.[I-]
InChIKey: DKBCNHSLTHPQPL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.66, ALogP 6.69, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YZHTWMSZYMJRIF-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 773.93, ALogP 6.23, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-PCFFTZKOSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(C(N)=O)cc1
InChIKey: MCGQISHBXJFQSB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.3, ALogP -0.03, HBA 6, HBD 3, PSA 123.09, QED 0.69
Compound (SMILES): O=C1C2CCCN2C(=O)N1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: YJPRMXNHNXUZKK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in EBNA gene-positive HEK293 cells after 120 mins
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.53, ALogP 3.17, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CN1CCN(c2cccc3ccccc23)CC1
InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-HT 2A receptor in rat cerebral frontal cortex membranes using [3H]ketanserin as radioligand
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 378.48, ALogP 1.75, HBA 4, HBD 0, PSA 47.1, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCCC3)n2)cc1
InChIKey: LJZAWANAPKNWFU-PMERELPUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 589.76, ALogP 5.7, HBA 8, HBD 3, PSA 130.24, QED 0.16
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2noc(CCCC3CCCC3)n2)cc1
InChIKey: SQEFOEMJQGYSCJ-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 575.74, ALogP 5.31, HBA 8, HBD 3, PSA 130.24, QED 0.17
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCc2ccc(S(=O)(=O)F)cc2Cl)c(Cl)c1
InChIKey: MQTIONOODXSMIB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 500.43, ALogP 4.4, HBA 7, HBD 2, PSA 114.14, QED 0.43
Compound (SMILES): COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N([C@@H]4CCN(Cc5ccccc5)C4)CC(=O)N23)c1
InChIKey: OPZLETNOMBODDJ-MRLTYDNFSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 520.63, ALogP 4.14, HBA 4, HBD 1, PSA 68.88, QED 0.43
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: ZYGLGCDPFJSPKY-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 3.11, HBA 8, HBD 3, PSA 130.24, QED 0.3
Compound (SMILES): CC1(CO)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: WTRKWLHEIVJAHM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit artery Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 350.42, ALogP 3.79, HBA 4, HBD 2, PSA 67.37, QED 0.75
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3[nH]c4ccccc4c3C(C)C)cc2)cc1OC
InChIKey: KWAAABBJIYOBAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 550.72, ALogP 6.08, HBA 6, HBD 1, PSA 80.86, QED 0.2
Compound (SMILES): COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)c4ccccc4n3C)cc2)cc1OC
InChIKey: GCVFQRRBTCHIPK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Mus musculus
UniProt: Q01815
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in mouse ventricular myocytes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 564.75, ALogP 6.1, HBA 7, HBD 0, PSA 70, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(COC(=O)NCNC(=O)CC(=O)NCCSCc3csc(C=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: CJNQYXMLTMYGKY-UMSFTDKQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 784.93, ALogP 3.06, HBA 12, HBD 7, PSA 235.26, QED 0.05
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@H]1CCN(Cc2ccccc2)C1
InChIKey: PPJODYFRWIXBIM-NKEDMJSUSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 534.62, ALogP 3.86, HBA 5, HBD 1, PSA 78.11, QED 0.43
Compound (SMILES): CC(O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: HAFJMWSREDSTPG-GHZUAHJPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CC(=O)CCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DKMUNYSOBFMRIL-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(NC(=O)/C=C/c2c[nH]c3ccccc23)n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QLIIQOCQASSWRH-SENNXDLQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 752.88, ALogP 1.97, HBA 8, HBD 10, PSA 278.75, QED 0.03
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1[C@@H]1CCN(CCC2CC2)C1
InChIKey: PKZJYZRNAZUWID-ZMKXSNQSSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 512.61, ALogP 3.46, HBA 5, HBD 1, PSA 78.11, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QKQVRIRZAIYBEZ-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 633.82, ALogP 2.93, HBA 6, HBD 7, PSA 192.29, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cncc(Br)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MQXKPURKGLZHIO-SDHOMARFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 657.61, ALogP 1.87, HBA 6, HBD 7, PSA 205.18, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WPOZXIGELDICTQ-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 593.73, ALogP 0.69, HBA 7, HBD 8, PSA 231.2, QED 0.08
Compound (SMILES): CCC(O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: DNNSVECYBBMEQR-JKGBFCRXSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 551.67, ALogP 3.5, HBA 9, HBD 4, PSA 150.47, QED 0.17
Compound (SMILES): CCC(=O)CCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: YJTBKMNJMMUQAK-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 549.65, ALogP 3.71, HBA 9, HBD 3, PSA 147.31, QED 0.2
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CCOC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: MYCAJPNVOBAEJS-RWYGWLOXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 773.93, ALogP 5.88, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)nc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXMNAGDIOYACSK-HJOGWXRNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 613.16, ALogP 1.76, HBA 6, HBD 7, PSA 205.18, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KSLLOGQVCHDWED-GSDHBNRESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 592.75, ALogP 1.3, HBA 6, HBD 8, PSA 218.31, QED 0.07
Compound (SMILES): O=C(O)CNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: FQJCOQRXFDXCEU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 1043 nM (pChEMBL 5.980000019073486)
Descriptors: MW 498.41, ALogP 3.26, HBA 4, HBD 3, PSA 115.81, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IFKLAQQSCNILHL-QHAWAJNXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 3.37, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): C[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: KNGWUQRLMPAOOP-RCIYGFKVSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.63, ALogP 5.93, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1
InChIKey: FJDDSMSDZHURBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Compound was tested for binding affinity against human Melatonin receptor type 1B in CHO cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 358.18, ALogP 2.46, HBA 2, HBD 2, PSA 54.12, QED 0.83
Compound (SMILES): CC[N+]1(C/C2=C/CCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: BUVSQIUDLLKNOR-RRHSQXQGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.65, ALogP 6.32, HBA 2, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): CC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: MVAWJSIDNICKHF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.26, ALogP 1.55, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): COc1ccc(C2C(=O)c3cccn3-c3ccccc3[S+]2[O-])cc1
InChIKey: WQMAAXKMWKSSCM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 337.4, ALogP 3.53, HBA 4, HBD 0, PSA 54.29, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C=C/c2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1
InChIKey: FOUVTBKPJRMLPE-FMIVXFBMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.49, ALogP 5.88, HBA 2, HBD 1, PSA 54.37, QED 0.54
Compound (SMILES): COCCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: VXZDVXAFPJEYHJ-RRBBIIPZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 516.6, ALogP 2.69, HBA 6, HBD 1, PSA 87.34, QED 0.51
Compound (SMILES): C=CCCN1CC[C@@H](N2CC(=O)N3[C@H](c4ccc5c(c4)OCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)C1
InChIKey: FQCMVPNEBBMUQB-RRBBIIPZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 498.58, ALogP 3.23, HBA 5, HBD 1, PSA 78.11, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(COc3ccc(F)c(F)c3)no2)cc1
InChIKey: QVHQWXKVOOHROG-NDEPHWFRSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to recombinant human beta-1 adrenergic receptor expressed in CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 607.64, ALogP 4.66, HBA 9, HBD 3, PSA 139.47, QED 0.16
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC(C1)N2C
InChIKey: VDLFLQBJZNAEDS-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 324.81, ALogP 2.71, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCN1CCC(OC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: HVHMXXAMOLMCIX-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 312.8, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): CCC1(CC)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: HWYZASAJZALBMJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% of the Acyl coenzyme A:cholesterol acyltransferase 1 activity obtained from human hepatic microsomal enzyme
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.47, ALogP 5.6, HBA 3, HBD 1, PSA 47.14, QED 0.64
Compound (SMILES): CC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1
InChIKey: GYFQLJRMPAKHQL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration was evaluated as concentration required to inhibit 50% activity of the rabbit artery Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 334.42, ALogP 4.82, HBA 3, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): COc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1
InChIKey: XYYNRLJSWDCFCR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 399.49, ALogP 4.39, HBA 6, HBD 0, PSA 57.53, QED 0.61
Compound (SMILES): COc1ccc(C2=C(OC(C)=O)c3cccn3-c3ccccc3S2)cc1
InChIKey: NCWRHYSPTPPIQP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 363.44, ALogP 4.98, HBA 5, HBD 0, PSA 40.46, QED 0.62
Compound (SMILES): CN(C)CCN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O
InChIKey: KEAPMISKVGBQTI-NTKDMRAZSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibitory activity against phosphodiesterase 11 (PDE11) obtained from recombinant Sf9 expression
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 446.51, ALogP 2.14, HBA 5, HBD 1, PSA 78.11, QED 0.66
Compound (SMILES): COc1cccc(Cc2oc3ccc(OC)cc3c2CCNC(C)=O)c1
InChIKey: GNWDMICUDNQPEK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 353.42, ALogP 3.72, HBA 4, HBD 1, PSA 60.7, QED 0.7
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: YZKUZJRTQSAJNG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity on human melatonin receptor type 1B stably transfected in human embryonic kidney (HEK 293) cells using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 309.37, ALogP 3.79, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CCC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: LBQZHOGHEGMWQM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.7, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): CCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)no1
InChIKey: IOGUTFPQVFMFNM-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards cloned human Beta-1 adrenergic receptor prepared from CHO cells in the presence of [125I]iodocyanopindolol
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 535.67, ALogP 4.53, HBA 8, HBD 3, PSA 130.24, QED 0.2
Compound (SMILES): CCN(CC)CCOC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: FFNWMBDISAYHDC-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-hydroxytryptamine 3 receptor using [3H]BRL-43694 in rat posterior cortex
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 300.79, ALogP 2.43, HBA 5, HBD 1, PSA 64.79, QED 0.62
Compound (SMILES): CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1.[I-]
InChIKey: BASQORRTLWJBMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P51675
Assay: Inhibitory activity against [125I]-MIP-1 alpha binding to mouse CCR1 receptors.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 461.67, ALogP 6.4, HBA 2, HBD 1, PSA 38.33, QED 0.52
Compound (SMILES): Cc1ccc(CN2C(=O)C(C(C#N)C(=O)O)c3cc(F)ccc32)cc1
InChIKey: CUKXYRVTVMBQCR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.34, ALogP 2.99, HBA 3, HBD 1, PSA 81.4, QED 0.93
Compound (SMILES): CCC(=O)NCc1cc2c(OC)cccc2n1-c1ccccc1
InChIKey: DFNBBNNZIXCSGK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards melatonin receptor type 1B stably expressed in NIH3T3 rat fibroblast cells using 2-[125I]iodomelatonin
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 308.38, ALogP 3.67, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(C3CCCC3)nc21
InChIKey: JRLIUMNSBXRALC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from Adenosine A1 receptor of bovine brain cerebral cortex membranes
Measurement: Ki = 0.526 nM (pChEMBL 9.279999732971191)
Descriptors: MW 276.34, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1ccccc1
InChIKey: OXPRGUHMWIHVAT-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 28315.9 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.46, ALogP 2.2, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CN1CC2CC(OC(=O)c3ccccc3)CC1C2
InChIKey: JJGGJOXCHDPVTJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]3-beta-(p-fluorophenyl)tropane-2beta-carboxylic acid methyl ester [3H]7a binding to Dopamine transporter of rat striatal membranes
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 245.32, ALogP 2.33, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1ccc(C2=C(OC(=O)c3cccnc3)c3cccn3-c3ccccc3S2)cc1
InChIKey: WROLJGOKBKDIQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 5.67, HBA 6, HBD 0, PSA 53.35, QED 0.39
Compound (SMILES): CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-]
InChIKey: YAIOVNRRAGKGDY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE) in bovine erythrocyte(RBC)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 198.25, ALogP 0.5, HBA 4, HBD 1, PSA 50.63, QED 0.33
Compound (SMILES): O=C(O)c1cc(Br)cc2c(=O)cc(-c3cccc(OCc4ncc5ccccc5n4)c3)oc12
InChIKey: FEGCUSQYQHOKFE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro affinity for CysLT1 receptors on guinea pig lung membranes, measured by displacement of [3H]LTD4.
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 503.31, ALogP 5.44, HBA 6, HBD 1, PSA 102.52, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccsc3)[nH]c2n(CCC)c1=O
InChIKey: WITRDKMTFSMTLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by the displacement of [3H]cyclohexyladenosine (CHA).
Measurement: Ki = 2.04 nM (pChEMBL 8.6899995803833)
Descriptors: MW 318.4, ALogP 2.43, HBA 6, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: UBWZQILFMCCHFE-QWAKEFERSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 344.5, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C
InChIKey: RRGMXBQMCUKRLH-CTNGQTDRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was evaluated in vitro in rats for the inhibition of brain (striatal) acetylcholinesterase (AChEI) using acetylthiocholine as substrate; 0.0026-0.031
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.51, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.74
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2
InChIKey: JOOGXPYATKQKBK-IAXKEJLGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory activity against human AchE (Acetylcholinesterase)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 358.53, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1n[nH]c(N)n1)C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIKey: XFJZFBHOWPXHGA-BZSNNMDCSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of [3H]S-(p-F-Phe)-Har-L-Har-KY-NH2 binding to thrombin receptor (PAR-1) on membranes from CHRF cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 589.73, ALogP -0.52, HBA 9, HBD 9, PSA 259.88, QED 0.07
Compound (SMILES): CN1CC2CC(OC(=O)C(C)(c3ccccc3)c3ccccc3)CC1C2
InChIKey: WOMCGBFNBSIIEA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]QNB binding to CHO cells bearing transfected muscarinic acetylcholine receptor M3
Measurement: Ki = 0.472 nM (pChEMBL 9.329999923706055)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN(CC(CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: VAJOGYQUKHOXAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against specific binding of [125I]-MIP-1 alpha to human CCR5 receptor.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 522.74, ALogP 4.64, HBA 4, HBD 0, PSA 63.68, QED 0.4