lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2ccccn2)nc2ccccc12
InChIKey: GCKZXLFIXXZGHV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counter
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: YRAFEJSZTVWUMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding in adenosine A2A receptor of rat striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.03, QED 0.56
Compound (SMILES): CCn1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: YXLFQADORAOUEZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 46400 nM (pChEMBL 4.329999923706055)
Descriptors: MW 361.23, ALogP 5.24, HBA 3, HBD 1, PSA 55.12, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(-c2cccnc2)nc2ccccc12
InChIKey: GDOLLVJHBJTNPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 341.37, ALogP 4.34, HBA 4, HBD 2, PSA 79.8, QED 0.58
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCC[S+]([O-])c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PXHKMVBVVIIYHP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 725.91, ALogP 7.07, HBA 9, HBD 1, PSA 139.65, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCSc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XZXZTTWHUVBVBC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 709.91, ALogP 8.05, HBA 9, HBD 1, PSA 116.59, QED 0.07
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: IBRQDSKNQMZKID-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 677.8, ALogP 6.75, HBA 9, HBD 1, PSA 133.66, QED 0.11
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCC(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: SLVFZAJWNXKXPD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 705.85, ALogP 7.53, HBA 9, HBD 1, PSA 133.66, QED 0.07
Compound (SMILES): Cc1cc(C)c(Nc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIKey: UMLZEJREMDUKPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 LAI reverse transcriptase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.41, ALogP 3.74, HBA 7, HBD 3, PSA 112.54, QED 0.66
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCOC(=O)NCCN)cc3)[nH]c2n(CCC)c1=O
InChIKey: YXVMLIXURJOKDG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]ABA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 444.49, ALogP 1.39, HBA 9, HBD 3, PSA 146.26, QED 0.4
Compound (SMILES): N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
InChIKey: BYARTTHGWGIRGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 371.23, ALogP 3.97, HBA 6, HBD 2, PSA 100.51, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccccc2)n1
InChIKey: JJTDTEOYDJOFKZ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.3, ALogP 6.27, HBA 3, HBD 1, PSA 55.12, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc3c(c(Oc4cc(C(=N)N)ccc4O)n2)NC(=O)CN3)c1
InChIKey: DOZWXXUWHDLZMJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 463.45, ALogP 2.12, HBA 9, HBD 5, PSA 175.78, QED 0.27
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)cc2-c2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1
InChIKey: SVPDZVRKFOHCKQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.3, ALogP 6.22, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): COc1ccccc1-n1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: NVPPSSQYDZGMIQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 439.3, ALogP 6.22, HBA 4, HBD 1, PSA 64.35, QED 0.4
Compound (SMILES): CCCCN(Cc1ccccc1)C(=O)CCCOC(=O)c1c(CC)nc(CCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OWMJQHWOCNFKTN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 647.82, ALogP 7.06, HBA 8, HBD 1, PSA 118.89, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCC#CC(=O)N(c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFWBWVOFUGRDSE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 649.76, ALogP 6.82, HBA 8, HBD 1, PSA 118.89, QED 0.12
Compound (SMILES): CCN1c2nc(C)ccc2C(=O)N(C)c2cccnc21
InChIKey: RNPIJLYEIKAEGF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.53, HBA 4, HBD 0, PSA 49.33, QED 0.8
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCOCc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XTWVUFDZLCSCDX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 707.87, ALogP 7.48, HBA 9, HBD 1, PSA 125.82, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: KBTWUZYANYSHQE-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 693.84, ALogP 7.34, HBA 9, HBD 1, PSA 125.82, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2-c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: BQVHWPHYIQLCCW-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 725.88, ALogP 8.74, HBA 8, HBD 1, PSA 116.59, QED 0.11
Compound (SMILES): Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1Br
InChIKey: VKQKEROEGYSHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 419.29, ALogP 5.09, HBA 6, HBD 2, PSA 97.42, QED 0.61
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: BJASFIMUPNVGKL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.68, ALogP 3.94, HBA 9, HBD 2, PSA 111.88, QED 0.27
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2Cc2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DNJLUNFRGIXFIU-JGCGQSQUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 652.8, ALogP 6.36, HBA 8, HBD 2, PSA 116.06, QED 0.16
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)C[C@H]2C)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OJBDZHJIPQIGAJ-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 576.71, ALogP 5.14, HBA 8, HBD 2, PSA 116.06, QED 0.23
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1F
InChIKey: RQADEKNPQZFEDJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 739.87, ALogP 7.91, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OCc2ccccc2C(=O)c2ccccc2)c(F)c1
InChIKey: CWWCXCYXJZGDSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 725.84, ALogP 7.67, HBA 9, HBD 1, PSA 133.66, QED 0.09
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)NCCCOc2ccccc2)c(F)c1
InChIKey: WHZCAWQONQHVKL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 678.83, ALogP 6.67, HBA 8, HBD 2, PSA 128.62, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)NCCCOc2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: NUAAPYLDFINKEK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 692.85, ALogP 6.91, HBA 8, HBD 2, PSA 128.62, QED 0.12
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN(C(=O)c2ccccc2)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: XZITYYOPLBOABQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 782.94, ALogP 8.22, HBA 9, HBD 1, PSA 136.9, QED 0.09
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCCN(C(=O)OCCC(C)C)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: GRVMFLLSNYIYPD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 792.97, ALogP 8.56, HBA 10, HBD 1, PSA 146.13, QED 0.07
Compound (SMILES): CCN1c2ncc(Cl)cc2C(=O)N(C)c2cccnc21
InChIKey: YLXPDKXMSNKKBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C reverse transcriptase.
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 288.74, ALogP 2.88, HBA 4, HBD 0, PSA 49.33, QED 0.81
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1cccc(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FPRPVYZMIDKJLA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity on the isolated guinea pig ileum determined by Schild plot.
Measurement: Kd = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 588.49, ALogP 3.49, HBA 5, HBD 3, PSA 101.78, QED 0.09
Compound (SMILES): C=Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: OFZPTYFLZZXCJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 355.45, ALogP 5.4, HBA 5, HBD 2, PSA 73.63, QED 0.64
Compound (SMILES): C#Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(C)cc(C)cc1C
InChIKey: QPWFFPQWSFQAFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 353.43, ALogP 4.74, HBA 5, HBD 2, PSA 73.63, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(N2CCCC2)nc2ccccc12
InChIKey: LKWPRFRRSKUORS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 333.4, ALogP 3.87, HBA 4, HBD 2, PSA 70.15, QED 0.76
Compound (SMILES): O=C(O)Cn1nc(C(=O)O)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: GKJVIHOFGGUSRG-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.21, ALogP 4.31, HBA 4, HBD 2, PSA 92.42, QED 0.68
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nc(Oc3cc(C(=N)N)ccc3O)nc3c2NC(=O)CO3)c1
InChIKey: CGKDNHKMKYUGJQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibitory activity against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 464.44, ALogP 2.08, HBA 9, HBD 4, PSA 172.98, QED 0.31
Compound (SMILES): CCCc1nc(CN(CC(=O)O)C(=O)C(c2ccccc2)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: NUUOSLMHRZRUTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 669.74, ALogP 5.67, HBA 8, HBD 3, PSA 167.19, QED 0.13
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: XPIHGXBSMIVTBJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 409.27, ALogP 6.21, HBA 3, HBD 1, PSA 55.12, QED 0.44
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N)cc1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: CICDSYWWNDGAGD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Histamine H1 receptor antagonistic activity on the isolated guinea pig ileum determined by Schild plot.
Measurement: Kd = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 477.61, ALogP 2.47, HBA 6, HBD 4, PSA 127.8, QED 0.1
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(CCO)n1
InChIKey: LDQUUHYSEIMRAJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 377.23, ALogP 4.21, HBA 4, HBD 2, PSA 75.35, QED 0.7
Compound (SMILES): CCCc1nc(CN2CCN(c3ncccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AXWUCCRVXUGJIS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.65, ALogP 3.54, HBA 10, HBD 2, PSA 141.84, QED 0.26
Compound (SMILES): COc1ccccc1-n1nc(-n2cnnn2)cc1-c1ccc(-c2ccc(Cl)cc2Cl)cc1
InChIKey: WTPNTZOWQPAUOJ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 463.33, ALogP 5.5, HBA 7, HBD 0, PSA 70.65, QED 0.34
Compound (SMILES): O=C(NCc1nn[nH]n1)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(-c2cccnc2)n1
InChIKey: JPMLNAZNRRYWQE-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 491.34, ALogP 4.35, HBA 7, HBD 2, PSA 114.27, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: SCEUFRHFXREEGO-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 461.71, ALogP 7, HBA 3, HBD 1, PSA 55.12, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2)cc1
InChIKey: ARBNKJFPDYRWBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.35, ALogP 2.5, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): O=C(O)[C@@H]1[C@@H](CCC2CCCNC2)C(=O)N1C(=O)N1CCN(C(=O)CCCCCc2ccccc2)CC1
InChIKey: XVYFBYVSZOCXRJ-OMQKAAQBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against Thrombin was determined
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 512.65, ALogP 2.75, HBA 5, HBD 2, PSA 110.26, QED 0.37
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: CJQLPOBRKZCBHK-VXGBXAGGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 315.41, ALogP 0.82, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: JHRIMEDFWCLALJ-PVAVHDDUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 404.47, ALogP 0.47, HBA 5, HBD 6, PSA 143.55, QED 0.27
Compound (SMILES): O=C1Nc2cccnc2Nc2ccccc21
InChIKey: MIRBIZDDMSFTKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 211.22, ALogP 2.39, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1cc(Br)cc(C)c1Sc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: LIBNIJRKGCRKDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect by MTT assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 411.33, ALogP 5.62, HBA 5, HBD 1, PSA 61.6, QED 0.56
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JIICJTUCKWGCNY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.68, ALogP 4.75, HBA 8, HBD 2, PSA 116.06, QED 0.25
Compound (SMILES): CCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CN3CCN(c4ccccn4)CC3)c2C(=O)O)cc1
InChIKey: FCVUJKNOEFEUJD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 672.85, ALogP 5.35, HBA 9, HBD 2, PSA 137.73, QED 0.16
Compound (SMILES): CCCc1nc(CN(Cc2ccccc2)C(=O)c2ccccc2)c(C(=O)O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCC(C)C)cc1
InChIKey: FMZIMNSMDWESBK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 722.86, ALogP 7.16, HBA 8, HBD 2, PSA 147.9, QED 0.12
Compound (SMILES): CCCc1nc(C(=O)N2CCN(c3ccccn3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IJRCAHZGYYDUON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 577.65, ALogP 3.79, HBA 9, HBD 2, PSA 146.02, QED 0.27
Compound (SMILES): CCCc1nc(CN2CCN(c3ccccn3)CC2)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HJWOJDFDUUAQRE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.67, ALogP 4.26, HBA 9, HBD 1, PSA 108.72, QED 0.26
Compound (SMILES): CCCc1nc(CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ACGPVIZVKPAJFG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 580.67, ALogP 4.89, HBA 8, HBD 2, PSA 116.06, QED 0.24
Compound (SMILES): CCCCCN(CCCCC)Cc1nc(CCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c1C(=O)O
InChIKey: LPIXEUUSKNZULE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: In vitro binding affinity of compound against Angiotensin II receptor, type 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.74, ALogP 6.61, HBA 7, HBD 2, PSA 112.82, QED 0.14
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3cccnc3)cc2)c(Cl)c1
InChIKey: VIKLLMSXXJAPQB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): Clc1ccc(-c2ccc(-c3cc(-n4cnnn4)nn3-c3ccccn3)cc2)c(Cl)c1
InChIKey: XSQZDTHEDIJOJK-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against Enterococci faecalis methionyl-tRNA synthetase (EfMetRS)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 434.29, ALogP 4.88, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCc2ccccc2)cc1F
InChIKey: VGAXZADPFSBRSX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 787.91, ALogP 8.5, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): CCCc1nc(CC)c(C(=O)OCc2ccccc2C(=O)c2ccccc2)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: XWUGQDJDBLWELV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II AT-2 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 735.9, ALogP 8.16, HBA 9, HBD 1, PSA 133.66, QED 0.08
Compound (SMILES): O=C(O)c1cccc(-c2ccc(-c3cc(C(=O)O)nn3-c3ccc(Cl)cc3Cl)cc2)c1
InChIKey: CUQMPLKRKKPZJB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 453.28, ALogP 5.91, HBA 4, HBD 2, PSA 92.42, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: VISMJIFBVJNJRQ-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 477.27, ALogP 7.23, HBA 3, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccccc2F)cc1
InChIKey: HPDQSHOMJINQDT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 333.34, ALogP 2.64, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(F)cc2)cc1
InChIKey: PGFITHOKHFUJKE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 333.34, ALogP 2.64, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO
InChIKey: OKGPERFMUXABQD-UTUOFQBUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 331.41, ALogP -0.21, HBA 5, HBD 5, PSA 127.76, QED 0.3
Compound (SMILES): CCCNC1CCc2ccc3[nH]ccc3c2C1
InChIKey: HFQNQSPPIPXJLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity rat Dopamine receptor D2 expressed in CHO-K1 cells by [3H]U-86170 displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 228.34, ALogP 3.02, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): NC1=NCCO1
InChIKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR was determined; experiment 2
Measurement: IC50 = 95300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 86.09, ALogP -0.67, HBA 3, HBD 1, PSA 47.61, QED 0.42
Compound (SMILES): NC1=NCCN1Cc1cccnc1
InChIKey: ZCDGHEWSWOTSGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 176.22, ALogP 0.21, HBA 4, HBD 1, PSA 54.51, QED 0.7
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: LKZLTYJYIKHOJY-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase L100I/K103N double mutant
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 342.36, ALogP 3.77, HBA 7, HBD 1, PSA 107.51, QED 0.77
Compound (SMILES): CS(=O)(=O)c1cccc(F)c1NCC1=NCCN1
InChIKey: FAINGUBYHMRNKU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(F)cc1NCC1=NCCN1
InChIKey: YYHDOUOUAFMQDK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 271.32, ALogP 0.64, HBA 5, HBD 2, PSA 70.56, QED 0.79
Compound (SMILES): CCCNC1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HUISJGMFDCMBAG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against cloned mammalian Dopamine receptor D2 expressed in CHO cells using [3H]U-86170 as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 256.35, ALogP 2.84, HBA 2, HBD 2, PSA 44.89, QED 0.83
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NOCc1ccccc1)CC(C)C
InChIKey: IVFPKTAJBISJDW-YKSBVNFPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: The compound was tested for its binding affinity towards 92 kDa gelatinase (Matrix metalloprotease-9)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.59, ALogP 3.24, HBA 4, HBD 4, PSA 112.32, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2coc(=O)n2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GSLFTGUVNZMGIF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.35, ALogP 3.52, HBA 5, HBD 0, PSA 69.28, QED 0.69
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCOC(=O)Nc1ccccn1
InChIKey: HOULTIREPNOFQE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Receptor binding affinity was determined against [125I]ET1 with membranes prepared from human placenta for ETB receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 678.77, ALogP 5.23, HBA 12, HBD 2, PSA 163.33, QED 0.19
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(N=[N+]=[N-])c(I)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: ZDEJFUULRAFTAI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Inhibition of [125I]APT binding to histamine H2 receptor in guinea pig cerebral membranes.
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.51, ALogP 4.43, HBA 6, HBD 3, PSA 150.54, QED 0.04
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccc(Cl)cc3Cl)cc2)n(Cc2ccncc2)n1
InChIKey: BGJWGJFNDKCBQB-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibitory activity against human methionyl-tRNA synthetase (hMetRS).
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 424.29, ALogP 5.67, HBA 4, HBD 1, PSA 68.01, QED 0.45
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(O)c2O)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RWPXLKNXJVXFKX-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.51, ALogP 3.12, HBA 7, HBD 2, PSA 94.19, QED 0.6
Compound (SMILES): COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.3, ALogP 0.23, HBA 6, HBD 1, PSA 81.91, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1
InChIKey: FWMLVCYBCSOEBZ-HOTGVXAUSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro ability to inhibit the activity of Plasmin
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.46, ALogP 0.17, HBA 4, HBD 4, PSA 128.38, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(S(C)(=O)=O)c3c2C1
InChIKey: WXMITIKKXMDVPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.51, ALogP 3.55, HBA 3, HBD 1, PSA 53.17, QED 0.87
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(SC)c3c2C1
InChIKey: YGRQUNNODUOAHB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 expressed in CHO-K1 cells, using [3H]U-86170 as the radioligand.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 316.51, ALogP 4.87, HBA 2, HBD 1, PSA 19.03, QED 0.77
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccc(-c4ccccc4)cc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: WITNHWMYHWWIIQ-FTJBHMTQSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.61, ALogP 5.37, HBA 5, HBD 0, PSA 53.73, QED 0.38
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: CBTGYHFNNIFZQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PRCYQPWWULRKLG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 2.57, HBA 4, HBD 1, PSA 64.59, QED 0.94
Compound (SMILES): O=C(O)C1CCN(c2nc(NCc3ccc4c(c3)OCO4)c3cc(Cl)ccc3n2)CC1
InChIKey: QUUJQFQTLSFCKW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: P14099
Assay: Inhibition of recombinant bovine adrenal cortex Phosphodiesterase 2 (PDE2)
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 440.89, ALogP 3.93, HBA 7, HBD 2, PSA 96.81, QED 0.62
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C#N)c3c2C1
InChIKey: ODCNQSRYNGLVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C)c3c2C1
InChIKey: BLMNALZUWKHXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.45, ALogP 4.46, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: LBGUOUZNDJKAIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.47, ALogP 4.1, HBA 5, HBD 0, PSA 64.35, QED 0.65
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: KZMAVTMLFFMUKF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.54, ALogP 4.1, HBA 5, HBD 0, PSA 53.73, QED 0.63
Compound (SMILES): CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
InChIKey: VSJKWCGYPAHWDS-HXUWFJFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.36, ALogP 2.08, HBA 6, HBD 1, PSA 81.42, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
InChIKey: FLCKUBUGOFHCRF-RHIIWVEJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against drug-resistant HIV(V82F) mutant
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 800.95, ALogP 1.44, HBA 9, HBD 8, PSA 224.29, QED 0.12
Compound (SMILES): CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
InChIKey: ZBVKEHDGYSLCCC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 4.61, HBA 3, HBD 1, PSA 71.44, QED 0.55
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
InChIKey: ZTVQQQVZCWLTDF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in human mesenteric arterial smooth muscle
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 376.45, ALogP 2, HBA 6, HBD 0, PSA 76.15, QED 0.68
Compound (SMILES): Sc1nc2cc(Cl)ccc2[nH]1
InChIKey: ZZIHEYOZBRPWMB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 184.65, ALogP 2.5, HBA 2, HBD 2, PSA 28.68, QED 0.61
Compound (SMILES): c1ccc2[nH]cnc2c1
InChIKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 118.14, ALogP 1.56, HBA 1, HBD 1, PSA 28.68, QED 0.56
Compound (SMILES): Sc1nc2ccccc2[nH]1
InChIKey: YHMYGUUIMTVXNW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 150.21, ALogP 1.85, HBA 2, HBD 2, PSA 28.68, QED 0.55
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: NLUXMDNTONFBKR-QPJJXVBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 371.44, ALogP 3.79, HBA 3, HBD 4, PSA 99.2, QED 0.39
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: GBACMSZQIAIZHL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 373.46, ALogP 3.71, HBA 3, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCc2cc(C(=N)N)ccc2O)cc1
InChIKey: HNUUJAYPVLTYDD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.47, ALogP 3.34, HBA 3, HBD 4, PSA 99.2, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(Br)cc2)CC1
InChIKey: ZGEMRFRKWCDFJH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.39, ALogP 3.79, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)CC1
InChIKey: CWADTSDGYTVLDK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.68, ALogP 4.1, HBA 6, HBD 1, PSA 78.95, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(N)cc3)cc2)CC1
InChIKey: YECOTWMMKZQQAE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards D1 receptor using [3H]-SCH- 23390 in rat striatal tissue
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 458.61, ALogP 4.28, HBA 5, HBD 2, PSA 70.83, QED 0.37
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2cc3nnc(O)cc3s2)c1
InChIKey: CJTFSCISEKIFOH-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 369.41, ALogP 1.83, HBA 7, HBD 5, PSA 145.21, QED 0.34
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OWCFGTJTGQWVEG-ONEGZZNKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(S(N)(=O)=O)c3)cc2)c1
InChIKey: SKMHREAGHLYUFM-DUXPYHPUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ncc[nH]3)cc2)c1
InChIKey: YDNUAHWJIIYVHQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki ~ 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: LVNLYIFCFLRMMH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 323.83, ALogP 4.51, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): NCCNCCN
InChIKey: RPNUMPOLZDHAAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 103.17, ALogP -1.51, HBA 3, HBD 3, PSA 64.07, QED 0.38
Compound (SMILES): CN1C(=O)c2c(nc(-c3ccccc3)n2Cc2ccccc2)N2CC3(CCCC3)N=C12
InChIKey: DHWNZBCSVBKPKZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.51, ALogP 4.17, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: HNTLDMHYALCAIJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 380.47, ALogP 3.16, HBA 5, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ANKLWQVNAVGBNQ-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 321.38, ALogP 2.18, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCO/C(O)=C1\CN2CC(CCC2COCc2ccccc2)C1=O
InChIKey: QIXOXAUNCKVBGL-HTXNQAPBSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity of compound was determined towards human Muscarinic acetylcholine receptor M3 using [3H]QNB radioligand
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.41, ALogP 2.67, HBA 5, HBD 1, PSA 59, QED 0.64
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: FXWJOURJBJYPSU-GORDUTHDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3