lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C(=O)OCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21
InChIKey: MOZPSIXKYJUTKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to YFP fused 5HT4 receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 393.51, ALogP 1.6, HBA 6, HBD 1, PSA 80.64, QED 0.72
Compound (SMILES): COC(=O)C(c1ccccc1)C1CCCCN1
InChIKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human DAT expressing HEK293 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
InChIKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 20073.8 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.75, ALogP 3.27, HBA 4, HBD 0, PSA 43.07, QED 0.69
Compound (SMILES): CN1C(=O)CC(c2ccccc2)C1=O
InChIKey: WLWFNJKHKGIJNW-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 189.21, ALogP 1.16, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): Fc1ccc(C(OCCC2CCN(Cc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)cc1
InChIKey: GGGXMDDQIHPMRC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake at the rat serotonin transporter.
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.59, ALogP 7.53, HBA 2, HBD 0, PSA 12.47, QED 0.26
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: FSZCRDFBHYDYEK-YSPTWPDASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)
Measurement: Ki < 220 nM (pChEMBL 6.6579999923706055)
Descriptors: MW 760.89, ALogP 1.67, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: JFCXCBBSUORTNS-YOEHRIQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 436.47, ALogP 0.31, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: CKBUUATXFCJPDB-HOTGVXAUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.49, ALogP 0.85, HBA 6, HBD 6, PSA 191.9, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: VJKNBDCIDUNQLS-HOTGVXAUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 450.49, ALogP 0.7, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: KCGKTDGTUPTPRX-ONQYJDIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 660.88, ALogP 6.6, HBA 6, HBD 2, PSA 121.6, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LVJWJCSHBVDKJR-LLHYOLDNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 621.83, ALogP 6.88, HBA 6, HBD 3, PSA 120.04, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: BCDJYKASWXNDNH-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.78, ALogP 7.95, HBA 5, HBD 0, PSA 82.23, QED 0.14
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(C[C@@H](CC(=O)O)C(=O)O)C3CC[C@]12C
InChIKey: DSMMOUACIAORLU-QNVPDBANSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of human Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.67, ALogP 6.44, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]3C[C@@]4(C)C=CC3(CC43C(=O)O[C@@H]4C5C(C)=CC(=O)C5=C(C)C[C@H](CC(=O)CC(C)C)C43)[C@](C)(O)CC[C@@H]12
InChIKey: DXADJEQOLJUISX-LPWWUQPMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 602.77, ALogP 5.62, HBA 7, HBD 1, PSA 106.97, QED 0.25
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1C)C(=O)NCc1ccccc1
InChIKey: FDLPZASLZAJVML-AGYLBUKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.68, ALogP 6, HBA 4, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@](C)(CCC(=O)O)C(=O)C[C@@H]3C
InChIKey: GOSURFASCRNOMA-RSLLPWARSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.66, ALogP 6.99, HBA 2, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
InChIKey: GHXZTYHSJHQHIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.46, ALogP 4.18, HBA 4, HBD 10, PSA 167.58, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIKey: SZAVJLYWVQGCOY-LPFYZGPHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 703.95, ALogP 8.49, HBA 6, HBD 1, PSA 108.09, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1
InChIKey: QTTAKKFGDIMRIK-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 563.79, ALogP 7.39, HBA 5, HBD 2, PSA 82.74, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: IZMHOHCXLPWBGG-ZUNRKNGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 602.85, ALogP 7.11, HBA 5, HBD 1, PSA 84.3, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1C(=O)N(Cc2ccccc2)C(=O)N1Cc1cncn1C
InChIKey: DAJAUHDJUTUWBT-AGYLBUKUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of bovine Farnesyl transferase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 488.68, ALogP 6.56, HBA 4, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): COC(=O)C1=CC(CO)=COc2oc3cccc(O)c3c(=O)c21
InChIKey: LJNGMSGIOXTZLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: Activity against bovine Farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.27, ALogP 1.32, HBA 7, HBD 2, PSA 106.2, QED 0.8
Compound (SMILES): C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-IQEJBZLHSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): C[C@H]([C@@H](C/C=C/c1nc2ccccc2o1)c1ccc2c(c1)OCO2)N(Cc1ccc2ccccc2c1)C(=O)[C@H]1OC(C(=O)[O-])(C(=O)[O-])O[C@H]1C(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: XBWAZSIHQMEYCO-PCVHJOEJSA-K
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase from rat brain
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 708.68, ALogP 5.05, HBA 10, HBD 3, PSA 195.16, QED 0.15
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CCCC(NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: FSZCRDFBHYDYEK-YSPTWPDASA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Binding inhibition of hepatitis C virus NS3.4A protease 2 using a reverse phase HPLC based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 760.89, ALogP 1.67, HBA 10, HBD 4, PSA 209.1, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCOc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: JFCXCBBSUORTNS-YOEHRIQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human platelet adhesion to fibrinogen
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 436.47, ALogP 0.31, HBA 6, HBD 6, PSA 191.9, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: KCGKTDGTUPTPRX-ONQYJDIISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 660.88, ALogP 6.6, HBA 6, HBD 2, PSA 121.6, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LVJWJCSHBVDKJR-LLHYOLDNSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 621.83, ALogP 6.88, HBA 6, HBD 3, PSA 120.04, QED 0.13
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3CCC(=O)[C@](C)(C[C@@H](CC(=O)O)C(=O)O)C3CC[C@]12C
InChIKey: DSMMOUACIAORLU-QNVPDBANSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.67, ALogP 6.44, HBA 3, HBD 2, PSA 91.67, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIKey: SZAVJLYWVQGCOY-LPFYZGPHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 703.95, ALogP 8.49, HBA 6, HBD 1, PSA 108.09, QED 0.1
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(NCc1cncn1Cc1ccc(C#N)cc1)C(=O)NCc1ccccc1
InChIKey: QTTAKKFGDIMRIK-XVGJRRPCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 563.79, ALogP 7.39, HBA 5, HBD 2, PSA 82.74, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(C(=O)NCc1ccccc1)N(Cc1cncn1C)S(=O)(=O)c1ccccc1
InChIKey: IZMHOHCXLPWBGG-ZUNRKNGZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of farnesylation of H-Ras in DLD-1 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 602.85, ALogP 7.11, HBA 5, HBD 1, PSA 84.3, QED 0.18
Compound (SMILES): COC(=O)C1=CC(CO)=COc2oc3cccc(O)c3c(=O)c21
InChIKey: LJNGMSGIOXTZLN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of Farnesyltransferase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.27, ALogP 1.32, HBA 7, HBD 2, PSA 106.2, QED 0.8
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 612.63, ALogP 3.63, HBA 11, HBD 5, PSA 200.01, QED 0.18
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: In vitro binding affinity for human GABA-A receptor alpha-6-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-)cells
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48169
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: In vitro binding affinity for human GABA-A receptor alpha-1-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-2-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: In vitro binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16445
Assay: In vitro binding affinity for human GABA-A receptor alpha-6-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCCCOC(=O)c3ncn4c3CN(C)C(=O)c3cc(C#C)ccc3-4)ncn1-2
InChIKey: JYRRJDFICVOODX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro inhibition of [3H]-Ro- 15-1788 binding to human GABA-A receptor alpha-3-beta-3-gamma-2 subunits expressed in L(tk-)cells
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 602.61, ALogP 2.6, HBA 10, HBD 0, PSA 128.86, QED 0.19
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L(tk-) cell membranes
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: In vitro binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits expressed in L(tk-) cell membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): C#Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
InChIKey: WDTNKNNGHGOKBH-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 309.33, ALogP 1.62, HBA 5, HBD 0, PSA 64.43, QED 0.62
Compound (SMILES): Oc1n[nH]c(CN2CCN(C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3)CC2)n1
InChIKey: QHCSPVHPMRFOBY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.49, ALogP 4.62, HBA 6, HBD 2, PSA 77.51, QED 0.41
Compound (SMILES): NC(=O)CN1CCN([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: SQNYJTSIWKBHBD-FQEVSTJZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 489.46, ALogP 4.09, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): NC(=O)CN1CCN([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: SQNYJTSIWKBHBD-HXUWFJFHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 489.46, ALogP 4.09, HBA 4, HBD 1, PSA 58.8, QED 0.57
Compound (SMILES): O=C(O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: ZOXBUIMAXBOWFJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 534.5, ALogP 4.7, HBA 5, HBD 1, PSA 62.24, QED 0.33
Compound (SMILES): NC(=O)COCCN1CCN(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1
InChIKey: AEGNWBZPYYNCRL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 533.51, ALogP 4.1, HBA 5, HBD 1, PSA 68.03, QED 0.35
Compound (SMILES): C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(CC(C)C)c1=O
InChIKey: MUWGQLKAMQEDNZ-MDZDMXLPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of [3H]CHA to adenosine A1 receptor in rat brain cortical membranes.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 396.88, ALogP 3.01, HBA 6, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): CN(CC(c1ccc(Cl)c(Cl)c1)N1CCC(N2CCCCC2)CC1)C(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KVMAFOLRKOWSLN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 624.5, ALogP 7.72, HBA 3, HBD 0, PSA 26.79, QED 0.3
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C#N)c2)n1
InChIKey: IFPBHAYHKREZTD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 457.52, ALogP 3.62, HBA 6, HBD 2, PSA 130.87, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)cc1
InChIKey: VHPMRGRQOUULNW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.53, ALogP 3.76, HBA 6, HBD 2, PSA 116.31, QED 0.45
Compound (SMILES): CN(C)CCCNc1ccccc1
InChIKey: KHICLGAAEQIDSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor of rat hippocampal tissue using [3H]OH-DPAT as radioligand.
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 178.28, ALogP 2.05, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)O)CC2)c(Cl)c1Cl
InChIKey: QPWDZBBZIVDASP-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range (6-12)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 466.39, ALogP 5.49, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(S(N)(=O)=O)c2)n1
InChIKey: BQKUELYABDCOLP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 511.59, ALogP 2.39, HBA 7, HBD 3, PSA 167.24, QED 0.36
Compound (SMILES): COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCOCC2)c(Cl)c1Cl
InChIKey: BWIPTTGMQIMVBA-VQHVLOKHSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Homo sapiens
UniProt: P20701
Assay: Inhibition of intercellular adhesion molecule-1 (ICAM-1) binding to recombinant LFA-1, range(6-13)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 424.35, ALogP 5.03, HBA 4, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): N=C(N)c1ccc(C2=NOC(CC(=O)NC(CC(=O)O)C(=O)N3CCc4ccccc4C3)C2)cc1
InChIKey: GUZVLHPRMOIOEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 477.52, ALogP 1.4, HBA 6, HBD 4, PSA 158.17, QED 0.33
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: GKNAJAOZNBXBGJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 476.49, ALogP 5.67, HBA 6, HBD 1, PSA 85.03, QED 0.36
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: XIQVNETUBQGFHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Affinity for rat Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC=O)CNC(=O)/C=C/[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C1=O
InChIKey: CDWXSPKJKIUEQF-BIXWYCRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 731.81, ALogP -1.74, HBA 9, HBD 9, PSA 265.01, QED 0.04
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)NCCc1ccccc1
InChIKey: GIWSHKMFZKRAQS-NXCFDTQHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 585.75, ALogP 1.53, HBA 7, HBD 5, PSA 170.93, QED 0.14
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)N3Cc4c(nc5ccccc5c4O)C3c3ccc4c(c3)OCO4)o2)cc1
InChIKey: GHVDXMQMEZOVGA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 520.5, ALogP 5.37, HBA 7, HBD 2, PSA 122.33, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2cccc([N+](=O)[O-])c2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: RSEIEKCQQOZPPH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 521.49, ALogP 5.58, HBA 8, HBD 1, PSA 128.17, QED 0.24
Compound (SMILES): O=C(c1ccc(-c2ccc(CO)cc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: LXJUNQOQDJHUIO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 506.51, ALogP 5.17, HBA 7, HBD 2, PSA 105.26, QED 0.35
Compound (SMILES): COc1cccc2c1CCCC2CCCNCCOc1ccccn1
InChIKey: HETKYUVAGHVYTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 340.47, ALogP 3.96, HBA 4, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N3CC[C@H]4[C@H]3[C@H](C)C(=O)N4C(=O)C3CC3)cc2)cc1
InChIKey: QLJQMSRXDYZKHQ-QGQKXLEHSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Potency against human cytomegalovirus protease in HCMV pNA assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.72, ALogP 3.68, HBA 6, HBD 0, PSA 104.3, QED 0.44
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3I)c2c1
InChIKey: XJQDTUMETVLTMC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 573.42, ALogP 3.55, HBA 4, HBD 5, PSA 154.92, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)Cc1cccc(O)c1O)Cc1cccc(O)c1O.[Br-].[Br-]
InChIKey: USICBHXHIFVPQM-UHFFFAOYSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: Compound was evaluated for the binding constant for association with nicotinic acetylcholine receptor (nAChR)
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.58, ALogP 3.92, HBA 4, HBD 4, PSA 80.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2c(c1)C(CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2
InChIKey: SHPSDWKABJXDEI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 449.54, ALogP 2.82, HBA 5, HBD 5, PSA 151.16, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: HWGROABSIPVQIQ-DNLLRGJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 454.57, ALogP 3.04, HBA 5, HBD 4, PSA 107.89, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2OC[C@@H]1O
InChIKey: BXVIHKICSIIIDC-WYQPTRCZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of human immunodeficiency virus type 1 (HIV-1) protease enzyme.
Measurement: IC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 560.69, ALogP 4.34, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c(nc6ccccc6c5O)C4c4ccc5c(c4)CCO5)o3)cc2)CC1
InChIKey: ABOHIXOOXRYIFZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 600.68, ALogP 5.27, HBA 7, HBD 1, PSA 99.35, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc(C(=O)N4Cc5c(nc6ccccc6c5O)C4c4ccc5c(c4)OCO5)o3)cc2)CC1
InChIKey: AJYIVTCFWPXQER-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 602.65, ALogP 5.06, HBA 8, HBD 1, PSA 108.58, QED 0.3
Compound (SMILES): CCCCN(CCC)[C@@H]1CCc2c(F)cccc2C1
InChIKey: VYCKVQISRHCOOL-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 263.4, ALogP 4.2, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CCCCN[C@@H]1CCc2c(F)cccc2C1
InChIKey: VXPJDPSEYZZZEM-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 221.32, ALogP 3.07, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Fc1cccc2c1CC[C@@H](NCc1ccccc1)C2
InChIKey: QBTYVNHGXHWAKS-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]quinpirole from Dopamine receptor D2
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 255.34, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.89
Compound (SMILES): Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): Nc1nc(N)nc(-c2cccc(Br)c2)n1
InChIKey: MIOBPAYSHXBHTJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6837 nM (pChEMBL 5.170000076293945)
Descriptors: MW 266.1, ALogP 1.47, HBA 5, HBD 2, PSA 90.71, QED 0.82
Compound (SMILES): O=C(c1cc2ccc(O)cc2o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)CCO2
InChIKey: AGOUXYCQPXDRIN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 464.48, ALogP 5.07, HBA 6, HBD 2, PSA 96.03, QED 0.38
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O
InChIKey: QCCUNYXHINPLNY-ROUUACIJSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 0.79, HBA 4, HBD 4, PSA 138.59, QED 0.43
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1ccccc1)C(=O)O
InChIKey: VREICURCDGBACY-ROUUACIJSA-N
Target: Peptidylglycine alpha-amidating monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14925
Assay: Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.44, ALogP 1.39, HBA 4, HBD 4, PSA 132.8, QED 0.44
Compound (SMILES): C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(-c4ccc(Cl)cc4)cc3)[C@H]12
InChIKey: NDXXZYRRPKDQCK-YZEFDVQJSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibition of human cytomegalovirus protease in HCMV pNA assay.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 520.03, ALogP 4, HBA 4, HBD 0, PSA 78, QED 0.57
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nccs1
InChIKey: GBGSLJOXHGXFTF-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 521.68, ALogP 1.94, HBA 8, HBD 4, PSA 154.72, QED 0.21
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)C(=O)O
InChIKey: YSBBODNHDOIMAM-HHEBOYGLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 536.67, ALogP 1.43, HBA 7, HBD 5, PSA 179.13, QED 0.16
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc3ncnc(N)c3c2)n1
InChIKey: AWZZHDCUABMZQK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 499.56, ALogP 3.27, HBA 8, HBD 3, PSA 158.88, QED 0.33
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Br)c2c1
InChIKey: OILPCJZAWDBHHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 526.42, ALogP 3.71, HBA 4, HBD 5, PSA 154.92, QED 0.19
Compound (SMILES): N=C(N)c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)c2c1
InChIKey: MHQCUWRJCISVQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 448.51, ALogP 2.34, HBA 5, HBD 5, PSA 167.81, QED 0.22
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)cc2)n1
InChIKey: RZAGKOXWYPQVIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X (FXa)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.52, ALogP 3.33, HBA 6, HBD 3, PSA 133.1, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c(nc3ccccc3c2O)C1c1ccc2c(c1)OCO2
InChIKey: BYZNVDZRIPNYSS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory activity against Phosphodiesterase 5 (PDE5) was evaluated
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 521.49, ALogP 5.58, HBA 8, HBD 1, PSA 128.17, QED 0.24
Compound (SMILES): COc1cccc2c1CCC/C2=C\CCNCCOc1ccccn1
InChIKey: YFOSHVNQFAEBLL-CAOOACKPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding was determined on 5-hydroxytryptamine 1A receptor in rat hippocampal membranes
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 338.45, ALogP 3.87, HBA 4, HBD 1, PSA 43.38, QED 0.74
Compound (SMILES): COc1cc(C2OC(c3ccc(N)c(C)c3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: MDKFBOKRJCLOEH-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Activity towards binding at colchicine site of bovine brain tubulin
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 385.42, ALogP 2.84, HBA 7, HBD 1, PSA 95.61, QED 0.8
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1ncco1
InChIKey: NSALQIMQNPBGBB-ZCNNSNEGSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 505.62, ALogP 1.48, HBA 8, HBD 4, PSA 167.86, QED 0.22
Compound (SMILES): COc1cccc(C(CN(C)C(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCC(N3CCCCC3)CC2)c1OC
InChIKey: YIMFULYKLFRIFR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 615.66, ALogP 6.43, HBA 5, HBD 0, PSA 45.25, QED 0.3
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NCC(c1cccc(F)c1)N1CCC(N2CCCCC2)CC1
InChIKey: AVTGCBVHVNCGHL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against Tachykinin receptor 1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 559.57, ALogP 6.21, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): CN(C)CCCCOc1cccc2ccccc12
InChIKey: OQKADHDQMGPYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist activity to the human recombinant 5-hydroxytryptamine 1B receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 243.35, ALogP 3.56, HBA 2, HBD 0, PSA 12.47, QED 0.72