lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2cccc(C(F)(F)F)c2c1
InChIKey: UXTGUAXZRZHQJJ-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 418.38, ALogP 3.48, HBA 6, HBD 3, PSA 99.74, QED 0.6
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=O)OC)cc1)c1cccc(C(=N)N)c1
InChIKey: YJHQJYCQSFPDGI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.43, ALogP 3.04, HBA 5, HBD 2, PSA 102.47, QED 0.42
Compound (SMILES): Cc1cn[nH]c1
InChIKey: RIKMMFOAQPJVMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CCC(=O)c2cccc(C(=N)N)c2)cc1
InChIKey: KKNROWNQSDBWFT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 294.36, ALogP 2.07, HBA 3, HBD 4, PSA 116.81, QED 0.37
Compound (SMILES): CCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: MJVIGUCNSRXAFO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCC(O)CC1
InChIKey: ACTMAVUNQPFPJO-IQGLISFBSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 523.62, ALogP 3.68, HBA 6, HBD 3, PSA 110.18, QED 0.19
Compound (SMILES): O=C(N[C@@H](CS)Cc1ccccc1)c1cccnc1
InChIKey: MUKBRZAZGRRTGX-CQSZACIVSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 272.37, ALogP 2.35, HBA 3, HBD 2, PSA 41.99, QED 0.82
Compound (SMILES): CCOC(=O)CC(CCc1ccccc1)c1cccc(C(=N)N)c1
InChIKey: TYUUTJJTPOUFJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.42, ALogP 3.64, HBA 3, HBD 2, PSA 76.17, QED 0.44
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1ccc(C(=N)N)cc1
InChIKey: YFFCSWPASKXTLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)c(F)c2)cc1
InChIKey: NUWWHYSJFNQYIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.42, ALogP 3.81, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccc(F)cc2)cc1
InChIKey: YUYGIQKCRIEWAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 373.43, ALogP 3.67, HBA 6, HBD 0, PSA 64.33, QED 0.55
Compound (SMILES): CC(C)NCC(O)COC(C)C.O=C(O)C(=O)O
InChIKey: YUGKTPYNSIMDPT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 175.27, ALogP 0.77, HBA 3, HBD 2, PSA 41.49, QED 0.63
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC(C)C1
InChIKey: WPZZZTYBCXELII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 326.82, ALogP 2.82, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CBr
InChIKey: XYVHUTVZCCRZPW-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 293.2, ALogP 3.24, HBA 3, HBD 0, PSA 43.37, QED 0.28
Compound (SMILES): C=Cc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: NDKYEPMSJMCRHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 381.48, ALogP 4.17, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): CCOC(=O)CC(CCc1cccc(C(=N)N)c1)c1ccc(C(=N)N)cc1
InChIKey: IVWHZXFNFUVNTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 366.47, ALogP 2.92, HBA 4, HBD 4, PSA 126.04, QED 0.31
Compound (SMILES): CC(C)c1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: UTRQPUXKRUOGHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.53, ALogP 4.65, HBA 6, HBD 0, PSA 64.33, QED 0.5
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(N)ccc23)cc1
InChIKey: WKICNJHLMCLEFW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 470.48, ALogP 4.76, HBA 7, HBD 2, PSA 116.92, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: CLIGSMOZKDCDRZ-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 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 312.37, ALogP 2.37, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): O=C(O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2
InChIKey: YPFKFJNLCPXDDR-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 433.31, ALogP 2.95, HBA 6, HBD 3, PSA 99.74, QED 0.69
Compound (SMILES): CCCN(c1ccc2c(c1)oc1c(-c3ccc(OC)cc3)c(C(=O)O)c(=O)n(Cc3ccccc3OC)c12)S(C)(=O)=O
InChIKey: ZOROKKMHSMAWKA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 590.65, ALogP 5.35, HBA 8, HBD 1, PSA 128.28, QED 0.23
Compound (SMILES): CCN(c1ccc2c(c1)oc1c(-c3ccc(OC)cc3)c(C(=O)O)c(=O)n(Cc3ccccc3OC)c12)S(C)(=O)=O
InChIKey: XERXKSBDJRNRHE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.63, ALogP 4.96, HBA 8, HBD 1, PSA 128.28, QED 0.26
Compound (SMILES): C[n+]1cccc(C(=O)[O-])c1
InChIKey: WWNNZCOKKKDOPX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 137.14, ALogP -1.13, HBA 2, HBD 0, PSA 44.01, QED 0.46
Compound (SMILES): CCCCc1nnc(SCc2ccc(Cl)cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AFNFXTCZKDGUEX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 559.1, ALogP 6.05, HBA 8, HBD 2, PSA 114.27, QED 0.19
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C)CC1
InChIKey: RHWKJQQJTNLZOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 326.82, ALogP 2.82, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: DNQSBNFCLWHHHQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]- N6-(phenylisopropyl) adenosine binding to Adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.38, ALogP 2.07, HBA 6, HBD 2, PSA 109.98, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCOC(=O)CC(=O)CBr
InChIKey: YMKIERTYDNQXGN-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.35, ALogP 5.36, HBA 3, HBD 0, PSA 43.37, QED 0.13
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)CBr
InChIKey: DQNARYFGPRHNDP-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 6.99, HBA 1, HBD 0, PSA 17.07, QED 0.16
Compound (SMILES): CCOC(=O)CC(CCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: WMUAWLXKXOZNPA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.64, HBA 3, HBD 2, PSA 76.17, QED 0.44
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc(NS(C)(=O)=O)ccc23)cc1
InChIKey: SSFYFPFPUBLPRC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.57, ALogP 4.55, HBA 8, HBD 2, PSA 137.07, QED 0.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)sc3nncn23)cc1
InChIKey: VPLQJLKBIZSQAV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCOCC2)c(F)c1
InChIKey: TZNAAILVEGIFET-HYBUGGRVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 491.6, ALogP 3.42, HBA 6, HBD 2, PSA 99.18, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(-c2sc3ncnn3c2-c2ccccc2)cc1
InChIKey: KFYRACZHGALBMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 355.44, ALogP 3.53, HBA 6, HBD 0, PSA 64.33, QED 0.56
Compound (SMILES): Cc1cccc(SC(=O)c2cccc(C=O)n2)c1
InChIKey: JQPTUUGKNGSRPU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: In vitro inhibitory activity of compound against telomerase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 257.31, ALogP 3.14, HBA 4, HBD 0, PSA 47.03, QED 0.63
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(=O)(=O)c2ccccc2)cc1)c1cccc(C(=N)N)c1
InChIKey: GKIMFPDOQSVZBN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 465.58, ALogP 4.05, HBA 5, HBD 3, PSA 122.34, QED 0.24
Compound (SMILES): COC(=O)CC(CCc1ccc(NS(C)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: JRVSMBQXSSFFJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor X
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 403.5, ALogP 2.62, HBA 5, HBD 3, PSA 122.34, QED 0.34
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCOCC1
InChIKey: VRBTYGBBFHOEHU-HOYKHHGWSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 509.59, ALogP 3.56, HBA 6, HBD 2, PSA 99.18, QED 0.22
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(O)CBr
InChIKey: QCYFUIMYSKLMCP-NFJWQWPMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.22, ALogP 3.03, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C/C(CCc1ccccc1)=N/OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIKey: SBLTWKDRIWHLQO-YEBWQKSTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 292.42, ALogP 2.76, HBA 4, HBD 2, PSA 53.85, QED 0.57
Compound (SMILES): CCC/C(C)=N\OCC(O)CNC(C)C.O=C(O)C(=O)O
InChIKey: QEXALABYAUWMSM-ALUHPYBCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig
Measurement: Kd = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 216.32, ALogP 1.54, HBA 4, HBD 2, PSA 53.85, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc(C3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: QXHRGKKEMOXVOR-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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 318.42, ALogP 2.75, HBA 5, HBD 1, PSA 72.68, QED 0.92
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3c(OC)cccc3OC)c3c2oc2ccccc23)cc1
InChIKey: WMXVSTMAUHITMH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.49, ALogP 5.19, HBA 7, HBD 1, PSA 100.13, QED 0.34
Compound (SMILES): CCOc1ccccc1Cn1c(=O)c(C(=O)O)c(-c2ccc(OC)cc2)c2oc3ccccc3c21
InChIKey: WPRKCOQUOSJKQM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 469.49, ALogP 5.57, HBA 6, HBD 1, PSA 90.9, QED 0.34
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)N[C@@H](CS)Cc1cccnc1
InChIKey: JIEYFJMFLWBNBY-OAQYLSRUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 362.5, ALogP 3.95, HBA 3, HBD 2, PSA 41.99, QED 0.63
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: LKBISSMUJCUZTF-WIYYLYMNSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.6, ALogP 2.85, HBA 6, HBD 2, PSA 120.85, QED 0.24
Compound (SMILES): CCc1nc2sc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccccc3)n2n1
InChIKey: NURGVZYLZIHTFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Tested in vitro for the ability to inhibit Prostaglandin G/H synthase 1 in chinese hamster ovary (CHO) cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.5, ALogP 4.09, HBA 6, HBD 0, PSA 64.33, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3OC)c3c2oc2cc([N+](=O)[O-])ccc23)cc1
InChIKey: SBACFWNGSKLATN-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.46, ALogP 5.09, HBA 8, HBD 1, PSA 134.04, QED 0.24
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cc(OC)c(OC)cc3OC)c3c2oc2ccccc23)cc1
InChIKey: DLVQEMRYIKUKBL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.52, ALogP 5.2, HBA 8, HBD 1, PSA 109.36, QED 0.3
Compound (SMILES): CN1CCOC(O)(c2ccc(-c3ccccc3)cc2)C1
InChIKey: MITKQGURPOQWJF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat microsomes using [3H]-FPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by scintillation counting
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.34, ALogP 2.46, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCCCCCC(=O)CC(C)=O
InChIKey: PGCYJKDJSLVDGX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.31, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3C(C)C)c3c2oc2ccccc23)cc1
InChIKey: XXMCFORHMPVCJI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.52, ALogP 6.29, HBA 5, HBD 1, PSA 81.67, QED 0.32
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3cccc(OC)c3)c3c2oc2ccccc23)cc1
InChIKey: RIFFDSDMNOJHIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCN(CCO)CC2)cc1
InChIKey: NWFJDVCPFVFLHP-ZEQKJWHPSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 516.68, ALogP 2.56, HBA 7, HBD 3, PSA 113.42, QED 0.17
Compound (SMILES): CCCn1c(=O)c2nc(CC3CCCC3)[nH]c2n(CCC)c1=O
InChIKey: DKVOJBRYXQQFNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 318.42, ALogP 2.44, HBA 5, HBD 1, PSA 72.68, QED 0.89
Compound (SMILES): CCCCCC[C@H](C)OC(=O)CC(C)=O
InChIKey: PDKMYPRHFNYVSJ-NSHDSACASA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.3, ALogP 2.87, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CCl
InChIKey: HUHIEWBFVDURRY-SNVBAGLBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 248.75, ALogP 3.09, HBA 3, HBD 0, PSA 43.37, QED 0.27
Compound (SMILES): CC(C)NCC(O)COC(=O)C1CCCCC1
InChIKey: FOFMTYHAMPVSAQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 243.35, ALogP 1.47, HBA 4, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](CS)Cc1c[nH]c2ccccc12
InChIKey: CLKHZXGEQOXPQG-MRXNPFEDSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Compound was evaluated for inhibition of Endothelin-converting enzyme 1 partially purified from porcine primary aortic endothelial cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.45, ALogP 3.37, HBA 2, HBD 3, PSA 44.89, QED 0.6
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(C#N)cc1)C(C)(C)C
InChIKey: UQNRUULZGWBZMV-IEBWSBKVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.48, ALogP 2.93, HBA 5, HBD 2, PSA 110.5, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(F)cc1
InChIKey: OIYNYPJATHVIMQ-YLJYHZDGSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.5, ALogP 3.58, HBA 4, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1ccc(N2CCC(O)CC2)cc1
InChIKey: DWULSZURVYGTIB-PXDATVDWSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.64, ALogP 3.41, HBA 6, HBD 3, PSA 110.18, QED 0.2
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC)cc3O)nc2n(CCC)c1=O
InChIKey: RQAXETYXJICKOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.4, ALogP 2.09, HBA 7, HBD 2, PSA 102.14, QED 0.7
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CCC
InChIKey: FDBMSWJCURJEMP-GFCCVEGCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 242.36, ALogP 3.65, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): CCCCCC[C@@H](C)OC(=O)CC(=O)CC
InChIKey: OAMUBFXKNIHTFV-LLVKDONJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.33, ALogP 3.26, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): CCCn1c(=O)c2nc(CC3CCCCC3)[nH]c2n(CCC)c1=O
InChIKey: RQIMFOZIUJUKKB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor in guinea pig forebrain membranes using N6-[3H]cyclohexyladenosine as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 332.45, ALogP 2.83, HBA 5, HBD 1, PSA 72.68, QED 0.88
Compound (SMILES): CC(C)(C)NCC(O)COC(=O)C1CCCCC1
InChIKey: MTRXKSKNURJOKJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 257.37, ALogP 1.86, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): CC(C)NCC(O)COC(=O)Cc1cccs1
InChIKey: RRGAEANAARFCJL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 257.36, ALogP 1.19, HBA 5, HBD 2, PSA 58.56, QED 0.72
Compound (SMILES): O=C(NCCCCN(CCCN1CCN(c2ccccc2)CC1)C1CCc2ccc(O)cc2C1)c1ccccc1
InChIKey: HYAIONDADCANQM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for the binding constant against cloned human Dopamine receptor D2L in HEK cells by displacing [3H]spiperone
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 540.75, ALogP 4.97, HBA 5, HBD 2, PSA 59.05, QED 0.32
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CC(C)CC(C)C1
InChIKey: XCWXYCKYDRQPJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 339.87, ALogP 2.64, HBA 4, HBD 2, PSA 67.59, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N(C)CCN1CCCCC1
InChIKey: BAWFIQQUHZQVAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 2.49, HBA 4, HBD 1, PSA 58.8, QED 0.84
Compound (SMILES): Cc1c(COc2ccc(F)c(F)c2F)oc2cccc(OCCCNCc3cccnc3)c12
InChIKey: FKIAZUIISXQFHC-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P30418
Assay: Inhibition of Candida albicans N-myristoyltransferse
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.46, ALogP 5.69, HBA 5, HBD 1, PSA 56.52, QED 0.25
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)O)cc3O)[nH]c2n(CCC)c1=O
InChIKey: WUVZVUXLLQCNSO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.41, ALogP 1.54, HBA 8, HBD 3, PSA 139.44, QED 0.52
Compound (SMILES): COc1ccc(-c2c(C(=O)O)c(=O)n(Cc3ccccc3)c3c2oc2ccccc23)cc1
InChIKey: OVOHLYDLNHSOEP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 425.44, ALogP 5.17, HBA 5, HBD 1, PSA 81.67, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)c1cc(F)c(F)cc1N1CCN(CCN2CCOCC2)CC1
InChIKey: WLMBFUAQPCCEBO-AYWVHJORSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against Escherichia coli peptide deformylase (PDF) Nickel containing enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 621.77, ALogP 3.18, HBA 8, HBD 2, PSA 105.66, QED 0.15
Compound (SMILES): C=CC(N)=O
InChIKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human N-terminal GST-tagged FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system using CSKtide as substrate after 90 mins
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 71.08, ALogP -0.34, HBA 1, HBD 1, PSA 43.09, QED 0.42
Compound (SMILES): O=C1Nc2c(O)cc(Cl)cc2[C@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: OOVOMPCQLMFEDT-CYBMUJFWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 331.68, ALogP 3.78, HBA 3, HBD 2, PSA 58.56, QED 0.56
Compound (SMILES): COc1ccc2c(c1OCc1ccc(C(=O)O)cc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: ADYTVTJZRCKUAV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibitory activity against angiotensin II type 2 (AT2) receptor in rabbit uterine membranes.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 551.6, ALogP 5.14, HBA 5, HBD 2, PSA 113.37, QED 0.3
Compound (SMILES): COc1cccc(N2CCN(CCCCN3C(=O)CC(C)(C)CC3=O)CC2)n1
InChIKey: OBCWRHFHKMQBHO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 2.17, HBA 6, HBD 0, PSA 65.98, QED 0.53
Compound (SMILES): O=C1Nc2c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
InChIKey: OURIKXWHMJZDHE-UFPCOPRLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 9489 nM (pChEMBL 5.019999980926514)
Descriptors: MW 507.8, ALogP 1.34, HBA 8, HBD 5, PSA 154.78, QED 0.38
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCCC1
InChIKey: XEZGQZRJNWWNJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 5.35 nM (pChEMBL 8.270000457763672)
Descriptors: MW 298.77, ALogP 2.18, HBA 5, HBD 1, PSA 64.79, QED 0.67
Compound (SMILES): Nc1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1
InChIKey: FHCGDVCJIXAEFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to inhibit [3H]spiperone binding to Dopamine receptor D2 in rat corpus striatum
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.55, ALogP 2.57, HBA 7, HBD 1, PSA 82.77, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(=O)c(C(=O)O)c(-c3ccc(OC)cc3)c3oc4ccccc4c32)cc1
InChIKey: JQJPHQBNCPKYID-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]endothelin-1 from endothelin A receptor in rat aorta membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.47, ALogP 5.18, HBA 6, HBD 1, PSA 90.9, QED 0.38
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccc(F)cc3)ccc2c1O
InChIKey: SQNZVTAPUCSFRX-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.31, ALogP 3.4, HBA 4, HBD 2, PSA 79.65, QED 0.75
Compound (SMILES): O=C(O)c1cnc2cc(OCCc3ccccc3)ccc2c1O
InChIKey: IEWNHJMPTUOWNH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 309.32, ALogP 3.26, HBA 4, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccc(Oc4ccccc4)cc3)ccc2c1O
InChIKey: SDIVVNRSNGMAEE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 387.39, ALogP 5.01, HBA 5, HBD 2, PSA 88.88, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)O)cc1
InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.28, ALogP 2.39, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccc(Br)cc3)ccc2c1O
InChIKey: GKSJNZMDNQSZMN-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.22, ALogP 3.86, HBA 5, HBD 2, PSA 88.88, QED 0.61
Compound (SMILES): COc1ccc(C(O)(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: BXSGTKXRDIDZHN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.12, ALogP 0.15, HBA 4, HBD 5, PSA 144.52, QED 0.49
Compound (SMILES): CC(C)CSc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: SOOPXLQFKPXQIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 343.28, ALogP 4.83, HBA 4, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): CCCCSc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: DSOGJOORAVXKBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 343.28, ALogP 4.97, HBA 4, HBD 1, PSA 46.01, QED 0.46
Compound (SMILES): CC(C)Sc1nc(O)cc(Cc2c(Cl)cccc2Cl)n1
InChIKey: ZNKDMRCEIFKUGG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 329.25, ALogP 4.58, HBA 4, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): C=C(C)C1CC=C(COc2c(F)c(O)c([N+](=O)[O-])c(F)c2F)CC1
InChIKey: XWKMJQGYFTUNQS-UHFFFAOYSA-N
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: In vitro inhibition of rat brain cytosol Geranylgeranyl transferase type I
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 343.3, ALogP 4.4, HBA 4, HBD 1, PSA 72.6, QED 0.37
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccccc3)c2)C[C@H]1C
InChIKey: CQDPJHWJALGXFF-UALAUUDGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 497.68, ALogP 6.12, HBA 4, HBD 1, PSA 47.02, QED 0.36
Compound (SMILES): CCCCCc1nc2ccccc2[nH]1
InChIKey: OYGJENONTDCXGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 188.27, ALogP 3.3, HBA 1, HBD 1, PSA 28.68, QED 0.73
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: BPHGVBPWTSMGDX-HAKKBKSLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 939.04, ALogP 1.8, HBA 10, HBD 11, PSA 308.16, QED 0.04
Compound (SMILES): CC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: JNMRBSLUOYEORH-GMXKVRHKSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1124.27
Compound (SMILES): NC(=O)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ODHKJPGCAWIPPT-ZQJLCUDRSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1041.18
Compound (SMILES): O=P(O)(O)C(O)(c1ccc(Oc2cccc3c2CCCC3)cc1)P(=O)(O)O
InChIKey: GDOHSOOXTKYNBT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P20456
Assay: Concentration required for 50% inhibition of Inositol monophosphatase
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 414.29, ALogP 2.82, HBA 4, HBD 5, PSA 144.52, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]2CCCN2C1=O
InChIKey: VWFLFTLWXQPVNV-SYUZYMOHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity in LtK cells stably transfected with human endothelin A (ETA) receptor
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 2043.19
Compound (SMILES): CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1.Cl
InChIKey: FHIKZROVIDCMJA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.51, ALogP 4.66, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): O=C(O)c1cnc2cc(OCCOc3ccc(F)cc3)ccc2c1O
InChIKey: NCJQXDYIMVDHDG-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Ability to inhibit mitochondrial malate dehydrogenase
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 343.31, ALogP 3.24, HBA 5, HBD 2, PSA 88.88, QED 0.67
Compound (SMILES): CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12
InChIKey: CTJZWFCPUDPLME-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.28, ALogP 3.1, HBA 5, HBD 0, PSA 65.11, QED 0.55
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C
InChIKey: QJIRJFCKPGNFTF-ULPIOCOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.67, ALogP 5.87, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(Cl)cc3)c2)C[C@H]1C
InChIKey: AISNYCOSKPRJCJ-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 2.73 nM (pChEMBL 8.5600004196167)
Descriptors: MW 504.07, ALogP 5.99, HBA 4, HBD 1, PSA 47.02, QED 0.4
Compound (SMILES): CCc1nc2ccccc2[nH]1
InChIKey: QHCCOYAKYCWDOJ-UHFFFAOYSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94760
Assay: Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli BL21(DE3) using Nomega,Nomega-dimethyl-L-arginine as substrate after 80 mins by colorimetric ureido derivitization assay
Measurement: IC50 = 1400000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 146.19, ALogP 2.13, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C
InChIKey: LZXRQLIIMYJZDA-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C
InChIKey: RGQQHCJAPCVVAR-UETOGOEVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 487.62, ALogP 5.48, HBA 4, HBD 1, PSA 47.02, QED 0.45
Compound (SMILES): Cc1c(O)nc(SC(C)C)nc1Cc1c(Cl)cccc1Cl
InChIKey: UNQDMPWOAWJAIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 343.28, ALogP 4.89, HBA 4, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): Oc1cc(Cc2c(F)cccc2F)nc(SC2CCCCC2)n1
InChIKey: OJJLKEKDCKDDMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.41, ALogP 4.48, HBA 4, HBD 1, PSA 46.01, QED 0.84
Compound (SMILES): CC(C)C(=O)OCC(O)CNC(C)(C)C
InChIKey: FAKLIMSWIIIXQN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 217.31, ALogP 0.93, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CC(C)NCC(O)COC(=O)C(C)C
InChIKey: SHTPXEZKTADGQI-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity against beta-1 adrenergic receptor in isolated guinea pig atria
Measurement: Kd = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 203.28, ALogP 0.54, HBA 4, HBD 2, PSA 58.56, QED 0.62
Compound (SMILES): CCCCSc1nc(O)cc(Cc2c(F)cccc2F)n1
InChIKey: XUYRHAMIECXJIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to inhibit the HIV-1 reverse transcriptase activity by 50%.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.37, ALogP 3.94, HBA 4, HBD 1, PSA 46.01, QED 0.5
Compound (SMILES): CCCCCCCc1nc2ccccc2[nH]1
InChIKey: RJRKURJUHLRUPD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 216.33, ALogP 4.08, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CCCCCCCCCCCc1nc2ccccc2[nH]1
InChIKey: GFKNPGTWLJFDKJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Inhibition of Aryl hydrocarbon hydroxylase in phenobarbitone-treated rats
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 272.44, ALogP 5.64, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C
InChIKey: APSQTBDUIGGKRT-FSGGQHMVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from rat brain
Measurement: Ki = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 483.66, ALogP 5.33, HBA 4, HBD 1, PSA 47.02, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(CCn2cnc3c2NC=NCC3O)c2c(c1Br)CCCC2
InChIKey: IRTXPOVWLLEEFL-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 461.36, ALogP 3.43, HBA 7, HBD 2, PSA 88.74, QED 0.67
Compound (SMILES): O=C(OCc1ccccc1)c1cc2c(c(CCn3cnc4c3NC=NCC4O)c1)CCCC2
InChIKey: XFACVNHRKQEKLU-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibition of recombinant human E-type adenylate deaminase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.54, ALogP 3.85, HBA 7, HBD 2, PSA 88.74, QED 0.56