lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CDLMQSSFJCERSO-YMQHIKHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.41, ALogP 0.96, HBA 11, HBD 0, PSA 140.73, QED 0.32
Compound (SMILES): O=Cc1ccc(O[C@@H]2OC[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
InChIKey: GDJGTLPDNQADLM-LNHQPZRBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 14040 nM (pChEMBL 4.849999904632568)
Descriptors: MW 566.56, ALogP 4.91, HBA 9, HBD 0, PSA 114.43, QED 0.16
Compound (SMILES): O=Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: OLZAGZCCJJBKNZ-UJPOAAIJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.26, ALogP -1.32, HBA 7, HBD 4, PSA 116.45, QED 0.51
Compound (SMILES): O=Cc1ccc(O[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: QGBRWWHJQCFYEI-KKOKHZNYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by Ellman's method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.24, ALogP -0.68, HBA 6, HBD 3, PSA 96.22, QED 0.62
Compound (SMILES): O=C1N(CCc2ccccc2)CO[C@]12CC[C@@]1(O)[C@@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: IMLJQNMWCNYNHH-CYKNRNIWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 502.61, ALogP 2.75, HBA 6, HBD 2, PSA 82.47, QED 0.65
Compound (SMILES): O=C(NC[C@]12CC[C@@]3(O1)[C@@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2)c1ccccc1
InChIKey: XFDJCAOJNOATOO-DQFDVREHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain without cerebellum
Measurement: IC50 = 0.288 nM (pChEMBL 9.539999961853027)
Descriptors: MW 444.58, ALogP 3.79, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](C2=CC(=O)c3ccccc3C2=O)O[C@H](C(=O)O)[C@H]1OC(C)=O
InChIKey: GBJQGQMDSBLUJK-WHZJULEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 460.39, ALogP 0.64, HBA 10, HBD 1, PSA 159.57, QED 0.49
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O
InChIKey: GBJQGQMDSBLUJK-AFDCHOCNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 460.39, ALogP 0.64, HBA 10, HBD 1, PSA 159.57, QED 0.49
Compound (SMILES): O=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](C(=O)O)O[C@@H](C2=CC(=O)c3ccccc3C2=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIKey: HXMSKYJOPFUNBT-AQZMQOMZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 646.6, ALogP 4.52, HBA 10, HBD 1, PSA 159.57, QED 0.21
Compound (SMILES): COc1ccc(OC)c([C@@H]2O[C@H](CNC(=O)c3ccccc3C(=O)O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIKey: AMDHAFIDHOBOKK-LTBFCVEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 759.76, ALogP 5.95, HBA 11, HBD 2, PSA 172.99, QED 0.11
Compound (SMILES): COc1cc([C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(OC)c2ccccc12
InChIKey: KZXNZHLYAFHERG-LDZPPIGGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 687.71, ALogP 7.28, HBA 10, HBD 0, PSA 155.35, QED 0.05
Compound (SMILES): COc1cc([C@@H]2O[C@H](CNC(=O)c3ccccc3C(=O)O)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c(OC)c2ccccc12
InChIKey: CQKAFRVMNZBKAN-IPCCRVIKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 809.82, ALogP 7.1, HBA 11, HBD 2, PSA 172.99, QED 0.09
Compound (SMILES): COc1ccc(OC)c([C@@H]2O[C@H](CNC(=O)c3ccccc3)[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)c1
InChIKey: JXWZCNCVHJAARD-KQLGDFJMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 611.65, ALogP 4.39, HBA 9, HBD 2, PSA 129.62, QED 0.25
Compound (SMILES): CCOc1ccccc1Oc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1C(=O)Nc1c(C)cccc1C
InChIKey: HXBMTVMACYGAGE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 538.65, ALogP 5.69, HBA 8, HBD 3, PSA 100.64, QED 0.25
Compound (SMILES): COC(C)(C)CCn1nc(Nc2c(C)cc(C)cc2C)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: SEWZRZAXSOQIDA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 542.73, ALogP 5.81, HBA 9, HBD 2, PSA 83.37, QED 0.27
Compound (SMILES): CN1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIKey: WIDBVENAQSOJEN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 497.43, ALogP 4.87, HBA 8, HBD 2, PSA 74.14, QED 0.38
Compound (SMILES): ON1CCN(CCn2nc(Nc3c(Cl)cccc3Cl)c3cnc(Nc4ccccc4)nc32)CC1
InChIKey: UBSGMEAIJQLDHM-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.41, ALogP 4.63, HBA 9, HBD 3, PSA 94.37, QED 0.34
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CCN2CCOCC2)c2nc(Nc3ccccc3)ncc12
InChIKey: LDAWSYOWVKTXAN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.56, ALogP 4.26, HBA 8, HBD 2, PSA 80.13, QED 0.44
Compound (SMILES): Cc1cccc(C)c1Nc1nn(CC[C@@H](O)CN(C)C)c2nc(Nc3ccccc3)ncc12
InChIKey: ZRXMKJFVIWFILQ-HXUWFJFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of histidine-tagged ACK1 (amino acids 117 to 489) expressed in SF9 cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.57, ALogP 4.24, HBA 8, HBD 3, PSA 91.13, QED 0.35
Compound (SMILES): Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCCN(C)CC4)cc3)ncc2F)n1C(C)C
InChIKey: ZJJZCHNTRMUXMT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 451.55, ALogP 3.89, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): CCCN(C)[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: XIRBBABZYUQIMH-QFIPXVFZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.61, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.53
Compound (SMILES): Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H](NC5CC5)C4)cc3)n2)n1C(C)C
InChIKey: RWVYOYMRKMXRCK-NRFANRHFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 445.57, ALogP 3.94, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): CN[C@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIKey: QTAXCQYCXMOZAD-IBGZPJMESA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.53, ALogP 3.41, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): Nc1nccc(-c2ccc3nc(C4COc5ccc(F)cc5C4)oc3c2)n1
InChIKey: SKTFFJCCFCEJCG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 362.36, ALogP 3.72, HBA 6, HBD 1, PSA 87.06, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIKey: WHXFFYHHDXLLSY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 358.4, ALogP 3.89, HBA 6, HBD 1, PSA 87.06, QED 0.58
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3[nH]1)CO2
InChIKey: GVGYVVSNMHEZSZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.43, ALogP 3.11, HBA 7, HBD 2, PSA 116.01, QED 0.51
Compound (SMILES): COC(=O)c1ccc2c(c1)CC(c1nc3ccc(-c4ccnc(N)n4)cc3o1)CO2
InChIKey: KFLADMPWLVWXMK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 402.41, ALogP 3.37, HBA 8, HBD 1, PSA 113.36, QED 0.52
Compound (SMILES): C#CCCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: OHDRZXZUBJYHNL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.39, ALogP 4.17, HBA 4, HBD 2, PSA 55.41, QED 0.34
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)c1cc(O)c2ccccc2c1O
InChIKey: NEXUTBMTXKQNMP-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.4, ALogP 4.24, HBA 4, HBD 2, PSA 74.6, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)c3cc4ccccc4cc3c2O)cc1
InChIKey: DKOISANXNBXJMG-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 341.1 nM (pChEMBL 6.46999979019165)
Descriptors: MW 364.42, ALogP 4.55, HBA 4, HBD 2, PSA 74.6, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChIKey: JDVLOEPBUIGUKP-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 264.3, ALogP 2.24, HBA 4, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
InChIKey: OQXREQZOGOFYJC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.33, ALogP 1.89, HBA 5, HBD 3, PSA 103.7, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: UOUHDIZYOCFQKG-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibition of Mycobacterium tuberculosis FabH
Measurement: IC50 = 138.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 282.36, ALogP 3.98, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)C2=CC(=O)c3ccccc3C2=O)cc1
InChIKey: UCFUGRHGHVYUOA-UHFFFAOYSA-N
Target: Beta-ketoacyl-ACP-synthase III (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77078
Assay: Inhibition of Plasmodium falciparum FabH
Measurement: IC50 = 1425 nM (pChEMBL 5.849999904632568)
Descriptors: MW 312.35, ALogP 2.73, HBA 4, HBD 0, PSA 68.28, QED 0.85
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccco1
InChIKey: FAGWLARBSJETTC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccoc1
InChIKey: FHZBUNWPMXSOKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.37, ALogP 4.42, HBA 5, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3c3cn(-c4ccccc4)nc23)o1
InChIKey: GJTDNSBMXJSRCK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.4, ALogP 4.73, HBA 5, HBD 1, PSA 72.95, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1cccs1
InChIKey: UHDSFXXFBWVOSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.44, ALogP 4.89, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2c2cn(-c3ccccc3)nc12)c1ccsc1
InChIKey: IOTJCNWCBYCODJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.44, ALogP 4.89, HBA 5, HBD 1, PSA 59.81, QED 0.49
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: URLYINUFLXOMHP-HTVVRFAVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.29, ALogP -1.77, HBA 11, HBD 5, PSA 188.78, QED 0.37
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(Cl)cc1
InChIKey: SFDHXVRQXPPNGO-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.96, ALogP 6.96, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(OC)c1
InChIKey: XXZRTORMTYSLJD-MQVPCNEGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.54, ALogP 6.32, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccc(OC)cc1
InChIKey: WBTPSWAFEQSRPC-MQVPCNEGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 415.54, ALogP 6.32, HBA 3, HBD 2, PSA 53.6, QED 0.51
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cccc(Br)c1
InChIKey: CFQUSDAKNAIGEY-BSDZUQITSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.41, ALogP 7.07, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3)no2)s1)C(F)(F)F
InChIKey: YOHGFGBUOGYNHX-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.27, ALogP 4.35, HBA 5, HBD 0, PSA 55.99, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(F)cc3F)no2)s1)C(F)(F)F
InChIKey: ZODJGPAXHPYDLJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 360.26, ALogP 4.49, HBA 5, HBD 0, PSA 55.99, QED 0.51
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccc(Cl)cc3Cl)no2)s1)C(F)(F)F
InChIKey: RUWUMOMQAUPQAM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.17, ALogP 5.52, HBA 5, HBD 0, PSA 55.99, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(C(=O)C(F)(F)F)s3)n2)cc1
InChIKey: OYODCWRDYHHIFP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 380.39, ALogP 5.51, HBA 5, HBD 0, PSA 55.99, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccn3)no2)s1)C(F)(F)F
InChIKey: UWMKQNCALZOYBT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccnc3)no2)s1)C(F)(F)F
InChIKey: OQXFPVADHVSUEH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): Nc1nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2c(=O)[nH]1
InChIKey: WWABKUDURCHTAK-VOTSOKGWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 329.36, ALogP 3.07, HBA 4, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): O=c1[nH]c(C(F)(F)F)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIKey: LEPAAQFCJAVEQX-VOTSOKGWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.35, ALogP 4.5, HBA 3, HBD 2, PSA 74.43, QED 0.55
Compound (SMILES): Cc1nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2c(=O)[nH]1
InChIKey: LPNYKAPKBFXENX-BQYQJAHWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 328.38, ALogP 3.79, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): CCCCc1nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc2c(=O)[nH]1
InChIKey: IBFWFBBMKHKMIA-ZHACJKMWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.46, ALogP 4.83, HBA 3, HBD 2, PSA 74.43, QED 0.51
Compound (SMILES): O=c1[nH]c(Cc2ccccc2)nc2[nH]c(-c3ccnc(/C=C/c4ccccc4)c3)cc12
InChIKey: BUNJRVUMXKHWBD-VAWYXSNFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 404.47, ALogP 5.07, HBA 3, HBD 2, PSA 74.43, QED 0.43
Compound (SMILES): C=CCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: DZHZNVPNJXPNRR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): C=CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: SXMPFVUTKBRPST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 489.62, ALogP 5.51, HBA 5, HBD 2, PSA 93.45, QED 0.39
Compound (SMILES): COCCn1nc(-c2ccc(C(C)(C)C)cc2)cc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)c(C)c1
InChIKey: HZIOXHZMCMSLJZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): COCCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(C)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: OMPVSODEIZVPQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 507.63, ALogP 4.97, HBA 6, HBD 2, PSA 102.68, QED 0.4
Compound (SMILES): CCCCSc1nc(NC)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: VXMILTBKDWEHOY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.46, ALogP 2.6, HBA 7, HBD 2, PSA 92.67, QED 0.28
Compound (SMILES): CCCCSc1nc(N(C)C)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: UCLRXYWILWWQOP-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.48, ALogP 2.63, HBA 7, HBD 1, PSA 83.88, QED 0.28
Compound (SMILES): CCCCSc1nc(N2CC(O)C2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ZSEZOSHNALLTNF-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.49, ALogP 1.74, HBA 8, HBD 2, PSA 104.11, QED 0.25
Compound (SMILES): CCCCSc1nc(N2CCN(C)CC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: USNVGRFCNBRJIY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 458.56, ALogP 2.31, HBA 8, HBD 1, PSA 87.12, QED 0.25
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C)c2ccccc21
InChIKey: KNRWBQQXTOGVJT-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 295.39, ALogP 2.54, HBA 4, HBD 1, PSA 38.96, QED 0.79
Compound (SMILES): CCn1c(=O)n([C@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: ATQOTXBBRYXYCL-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 309.41, ALogP 3.02, HBA 4, HBD 1, PSA 38.96, QED 0.76
Compound (SMILES): CCc1c2nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)cnc3O[C@@H](C)c3ccccn3)[nH]c(=O)c2nn1C
InChIKey: FCMDGPPBCUEITO-KRWDZBQOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human corpus cavernosum PDE5 by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 552.66, ALogP 2.14, HBA 10, HBD 1, PSA 139.2, QED 0.35
Compound (SMILES): COc1ccc(Oc2ccccc2)cc1
InChIKey: ZRJGNCLNUWKEFU-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 200.24, ALogP 3.49, HBA 2, HBD 0, PSA 18.46, QED 0.75
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1CO
InChIKey: CJCQYKYOUMGRPX-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 299.37, ALogP 1.81, HBA 4, HBD 3, PSA 61.72, QED 0.79
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: BLWMSZSENYHERE-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(C)cc1C
InChIKey: BCZUZJIUZQQTDT-RBUKOAKNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 297.4, ALogP 2.93, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: LTGCAGJRXIORIR-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(F)cc1C
InChIKey: BLPFKCJJWVVUNI-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cc(F)ccc1C
InChIKey: KIAUBZBIKKPZNR-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2cccs2)C1
InChIKey: JRFIHXAPEJPSHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in Pichia pastoris
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 379.51, ALogP 5, HBA 4, HBD 2, PSA 47.86, QED 0.63
Compound (SMILES): Oc1ccccc1C1=NN(C(=S)Nc2ccccc2)C(c2ccco2)C1
InChIKey: SLPNKONWQMCAOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 33410 nM (pChEMBL 4.480000019073486)
Descriptors: MW 363.44, ALogP 4.53, HBA 4, HBD 2, PSA 61, QED 0.67
Compound (SMILES): Oc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(O)cc3)C2)cc1
InChIKey: LGXVPDXUHWGOGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 389.48, ALogP 4.65, HBA 4, HBD 3, PSA 68.09, QED 0.57
Compound (SMILES): NC(=S)N1N=C(c2ccccc2O)CC1c1ccc(O)cc1
InChIKey: PCKXOBFTBPFENG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 19450 nM (pChEMBL 4.710000038146973)
Descriptors: MW 313.38, ALogP 2.49, HBA 4, HBD 3, PSA 82.08, QED 0.74
Compound (SMILES): Oc1ccccc1C1CC(c2ccccc2)=NN1C(=S)Nc1ccccc1
InChIKey: QGAFXISBHOBDAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 35550 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: HBUBKKRHXORPQB-FJFJXFQQSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Competitive type of inhibition of human 5'-nucleotidase using IMP as substrate assessed as inhibitor constant for free enzyme by Lineweaver-Burk plot analysis
Measurement: Ki = 500000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 285.24, ALogP -1.84, HBA 9, HBD 4, PSA 139.54, QED 0.47
Compound (SMILES): CCOC(N)=O
InChIKey: JOYRKODLDBILNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 89.09, ALogP 0.1, HBA 2, HBD 1, PSA 52.32, QED 0.5
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1ccccc1
InChIKey: NXHZGQGDNJFJIQ-XANCMCCPSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.51, ALogP 6.31, HBA 2, HBD 2, PSA 44.37, QED 0.55
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(OC)cc(OC)c1
InChIKey: CYINGDDLPAGQQP-UFKXBGGNSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.56, ALogP 6.32, HBA 4, HBD 2, PSA 62.83, QED 0.47
Compound (SMILES): CC[C@@H]1[C@@H](C)[C@H](Nc2ccccc2)c2ccccc2N1C(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: DKSFVLSIZNWGBG-OAEOJWKDSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.4, ALogP 7.61, HBA 2, HBD 2, PSA 44.37, QED 0.43
Compound (SMILES): CC[C@@H]1C[C@H](Nc2ccccc2)c2ccccc2N1C(=O)c1ccc(OC)cc1
InChIKey: DZNXKLVMYAJGMR-OFNKIYASSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at human P2Y1 receptor in HEK293 cells assessed as intracellular calcium level by FLIPR
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 386.5, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccncc3)no2)s1)C(F)(F)F
InChIKey: LMQNGVNXXKVSAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.27, ALogP 3.61, HBA 6, HBD 0, PSA 68.88, QED 0.69
Compound (SMILES): O=C(c1ccc(-c2nc(Cc3cccs3)no2)s1)C(F)(F)F
InChIKey: AVTYXXHFKLUIQU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.34, ALogP 4.2, HBA 6, HBD 0, PSA 55.99, QED 0.67
Compound (SMILES): O=C(Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1)N1CCCC1
InChIKey: TYVAUJDHKZVDDN-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 359.33, ALogP 2.71, HBA 6, HBD 0, PSA 76.3, QED 0.78
Compound (SMILES): O=C1COc2ccccc2N1Cc1noc(-c2ccc(C(=O)C(F)(F)F)s2)n1
InChIKey: ASCINMAZWGAFOZ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.35, ALogP 3.47, HBA 7, HBD 0, PSA 85.53, QED 0.61
Compound (SMILES): O=C(c1ccc(-c2nc(COc3ccc(-c4nnco4)cc3)no2)s1)C(F)(F)F
InChIKey: JVTOOESMFVITDU-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of His-tagged HDAC4 catalytic domain expressed in Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.34, ALogP 4.17, HBA 9, HBD 0, PSA 104.14, QED 0.43
Compound (SMILES): O=C(c1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1)N1CCOCC1
InChIKey: DSHFYIZZAXPSDI-ZZXKWVIFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 427.46, ALogP 2.96, HBA 5, HBD 2, PSA 103.97, QED 0.52
Compound (SMILES): O=c1[nH]cnc2[nH]c(-c3ccnc(/C=C/c4ccc(CN5CCOCC5)cc4)c3)cc12
InChIKey: AWZFCQRICMFIES-AATRIKPKSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.48, ALogP 3.32, HBA 5, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)CCOc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: RLAJOHAIIACFAM-ZZXKWVIFSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.47, ALogP 3.42, HBA 5, HBD 2, PSA 86.9, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1
InChIKey: KQJAABRPYRXXCA-MDZDMXLPSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.5, ALogP 4.33, HBA 4, HBD 2, PSA 77.67, QED 0.48
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(CCN3CCOCC3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: DXXVQQWYZBGCPX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 562.71, ALogP 4.66, HBA 7, HBD 2, PSA 105.92, QED 0.37
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccc(C(C)(C)C)cc3)n(Cc3ccccc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: POJKJAGKSKBXAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 539.68, ALogP 6.38, HBA 5, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): CCn1nc(C(=O)NCc2ccc(OC(C)(C)C(=O)O)c(OC)c2)cc1-c1ccc(C(C)(C)C)cc1
InChIKey: RRZTUCGMIFUIDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha receptor by cell based transient transfection assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.6, ALogP 5.05, HBA 6, HBD 2, PSA 102.68, QED 0.43
Compound (SMILES): CCCCSc1nc(NCCN2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: AMGJMGUVVJRBIR-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q836J0
Assay: Inhibition of Enterococcus faecalis murI assessed as effect on conversion of D-glutamate to L-glutamate at pH 8.0 by HPLC
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 488.59, ALogP 2.3, HBA 9, HBD 2, PSA 105.14, QED 0.19
Compound (SMILES): CCn1c(=O)n([C@H](CCNC)c2cccc(F)c2)c2c(F)cccc21
InChIKey: ANZMQHLROXAIJU-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 345.39, ALogP 3.3, HBA 4, HBD 1, PSA 38.96, QED 0.74
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C2CC2)c2ccccc21
InChIKey: LXKDYSGDYBBTJV-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 321.42, ALogP 3.34, HBA 4, HBD 1, PSA 38.96, QED 0.76
Compound (SMILES): CCCn1c(=O)n([C@H](CCNC)c2ccccc2)c2ccccc21
InChIKey: VBPKFUYKYAIDNV-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 323.44, ALogP 3.41, HBA 4, HBD 1, PSA 38.96, QED 0.72
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2ccccc21
InChIKey: DIIRBUSHKZQLRI-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 323.44, ALogP 3.58, HBA 4, HBD 1, PSA 38.96, QED 0.75
Compound (SMILES): CNCC[C@H](c1ccccc1)n1c(=O)n(C(C)C)c2cccc(F)c21
InChIKey: XCYJTWMYHQVABH-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.43, ALogP 3.72, HBA 4, HBD 1, PSA 38.96, QED 0.74
Compound (SMILES): CCOc1ccc(Oc2ccccc2)cc1
InChIKey: WDRILJFWUMKNJQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.26, ALogP 3.88, HBA 2, HBD 0, PSA 18.46, QED 0.77
Compound (SMILES): CCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: NSCFOXCKETUFMF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 242.32, ALogP 4.66, HBA 2, HBD 0, PSA 18.46, QED 0.69
Compound (SMILES): CCCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: LFCVQUJWFGBKJK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 256.34, ALogP 5.05, HBA 2, HBD 0, PSA 18.46, QED 0.65
Compound (SMILES): COc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: ZQBGHZODMJOSJF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 216.24, ALogP 3.19, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): CCOc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: CDWVUIJTHFANPZ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: AC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 230.26, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.87
Compound (SMILES): CCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: FNAGBMSBTIDLJO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 244.29, ALogP 3.97, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): CCCCOc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: WZNRRCAQHKVCHJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of aminopeptidase activity of human recombinant leukotriene A4 hydrolase expressed in Escherichia coli assessed as p-nitroanilide release by spectrophotometry
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 258.32, ALogP 4.36, HBA 3, HBD 1, PSA 38.69, QED 0.78
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: VQGISMYTICCORC-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 301.36, ALogP 2.76, HBA 3, HBD 2, PSA 41.49, QED 0.91
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1cccc(O)c1C
InChIKey: RPJFGKOZZHLXFS-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: JZKRUQHCKJXZSS-ZWKOTPCHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET transfected in HEK cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.37, ALogP 2.33, HBA 4, HBD 3, PSA 61.72, QED 0.81
Compound (SMILES): COc1ccc(CNc2ncnc3cc(Cl)c([N+](=O)[O-])cc23)cc1Cl
InChIKey: WYUPFWUFQAPATH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.2, ALogP 4.47, HBA 6, HBD 1, PSA 90.18, QED 0.52
Compound (SMILES): COc1ccc(CNc2ncnc3cc(NCCN)c([N+](=O)[O-])cc23)cc1Cl
InChIKey: RFOKHUPLFHKDCR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Inhibition of bovine PDE5
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 402.84, ALogP 3.18, HBA 8, HBD 3, PSA 128.23, QED 0.39
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: KBWRDVRNLUGJPD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)CC2c2ccccc2O)cc1
InChIKey: HUHNAEABSPYMME-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 40780 nM (pChEMBL 4.389999866485596)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)CC2c2ccc(O)cc2)cc1
InChIKey: LQFZFLSNDAAILJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3O)CC2c2ccccc2O)cc1
InChIKey: ZLRBLRRXOUTHQM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3O)CC2c2ccc(O)cc2)cc1
InChIKey: ABHWTNNCLMPSQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAOB in rat liver homogenates preincubated for 60 mins
Measurement: IC50 = 46120 nM (pChEMBL 4.340000152587891)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54