lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NC(C)=C(C(=O)OCCSc2ccccc2)C(C)/C1=C(\O)OC(C)C
InChIKey: RWGSJJJPLHFLAH-VZCXRCSSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 912.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.52, ALogP 4.9, HBA 6, HBD 1, PSA 68.12, QED 0.31
Compound (SMILES): CC1=NC(C)=C(C(=O)OCCSc2ccccc2)C(C)/C1=C(\O)OCC1CCCO1
InChIKey: DYVAJHXKMLPJCP-LNVKXUELSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 2092 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.55, ALogP 4.67, HBA 7, HBD 1, PSA 77.35, QED 0.28
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)CC(C)C)OC1=O
InChIKey: KFPRCNRSRSFVQT-PDGQHHTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.51, ALogP 4.32, HBA 5, HBD 1, PSA 72.83, QED 0.3
Compound (SMILES): C/C(=N/N=C(/N)S)c1cccc(/C(C)=N/N=C(/N)S)n1
InChIKey: AKMAMTPCEONUFQ-NFKAIRTRSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of falcipain2 from Plasmodium falciparum
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.42, ALogP 1.02, HBA 5, HBD 4, PSA 114.37, QED 0.29
Compound (SMILES): C/C(=N/N=C(/N)S)c1cccc(/C(C)=N/N=C(/N)S)c1
InChIKey: YWQDIJCAXICZIA-BSHIDLADSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.44, ALogP 1.62, HBA 4, HBD 4, PSA 101.48, QED 0.29
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSCC)C1C
InChIKey: OKWCOQICIOEJAO-SQFISAMPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 327.45, ALogP 3.47, HBA 6, HBD 1, PSA 68.12, QED 0.44
Compound (SMILES): CCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SOMSKQMSQIYKHK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 551.65, ALogP 5.47, HBA 8, HBD 1, PSA 118.89, QED 0.26
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(=O)C(F)(F)F)c1
InChIKey: VPRFBYAXJXJEIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.42, ALogP 5.44, HBA 4, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
InChIKey: YSONJPZYKXRMSA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.81, ALogP 5.24, HBA 4, HBD 1, PSA 65.21, QED 0.59
Compound (SMILES): CCCCCCCCC/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: CNIXVXXLFHNKNC-STZFKDTASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.21
Compound (SMILES): CCN(CC)/C(S)=N/N=C(\C)c1cccc(Br)c1
InChIKey: WVVSECICMVLAQO-XNTDXEJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 328.28, ALogP 3.8, HBA 2, HBD 1, PSA 27.96, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)C2CC(C)(C)C3OC3C2=O)cc1
InChIKey: IJCAZDZEXZMNQX-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 289.33, ALogP 2.02, HBA 4, HBD 1, PSA 67.93, QED 0.68
Compound (SMILES): O=C(NN1C(=O)C(Cl)C1c1ccccc1Cl)c1ccccc1O
InChIKey: ZOODFJBHTYHNCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 351.19, ALogP 2.88, HBA 3, HBD 2, PSA 69.64, QED 0.66
Compound (SMILES): O=C(NN1C(=O)C(Cl)C1c1ccc([N+](=O)[O-])cc1)c1ccccc1O
InChIKey: WTESRMWBOCISMY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration was evaluated as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration in experiment II
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 361.74, ALogP 2.14, HBA 5, HBD 2, PSA 112.78, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccccc1C(=O)Cc1ccccc1
InChIKey: UXJIAYWWVGVCIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: The compound was tested for antagonistic activity against Muscarinic acetylcholine receptor M3 in guinea pig trachea
Measurement: Kd = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 311.43, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(C(=O)c4ccccc4)c3)CCC12
InChIKey: OOVBGMYAZQXWFJ-IOSHEFCBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1F
InChIKey: VDSKEBOQJYLNDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1Br
InChIKey: SYFZOPWQKVMOOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.22, ALogP 3.68, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: COKBNZWCZJDMSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc(O)c1
InChIKey: FDZSCDZXIHCVLD-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCSC)C1CC
InChIKey: BMSHIZJEAPAOIW-FYWRMAATSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Tested for inhibition of [3H]PAF binding to rabbit Platelet activating factor receptor 
Measurement: Ki = 1012 nM (pChEMBL 6)
Descriptors: MW 327.45, ALogP 3.47, HBA 6, HBD 1, PSA 68.12, QED 0.44
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
InChIKey: FETZSOAPEQTBLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.35, ALogP 4.73, HBA 4, HBD 1, PSA 65.21, QED 0.5
Compound (SMILES): Cc1nc2ccccc2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
InChIKey: NCYVOMWFZQBIFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 374.36, ALogP 4.59, HBA 4, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): CC(=O)c1cccc(CSCc2c(C)nc3cccc(F)c3c2N)c1
InChIKey: XNRMFIZTXQOTGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.45, ALogP 4.9, HBA 4, HBD 1, PSA 55.98, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: BRXNFDBPZCXHGV-PUHABZHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 589.78, ALogP 2.53, HBA 7, HBD 5, PSA 149.1, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1cc(F)ccc1F)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: SHQJQYKVBHDOFJ-IZTTVPRNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus NS3 protease
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 888.82
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: JAXFJECJQZDFJS-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 870.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1cccc(F)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: KYPZBGGTQGARRZ-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 870.83
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CSCc1cccc(C(O)C(F)(F)F)c1
InChIKey: ABHDJBQOHVWGAS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.44, ALogP 5.29, HBA 4, HBD 2, PSA 59.14, QED 0.56
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: HXYGLTUSEVOSIG-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.32, ALogP 2.74, HBA 6, HBD 1, PSA 113.11, QED 0.4
Compound (SMILES): COC(=O)N(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(C(C)C)N(C)C(=O)OC)C(C)C
InChIKey: HKYDOFDFNOBMQB-KQEVGHMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.83, ALogP 3.43, HBA 8, HBD 3, PSA 140.75, QED 0.25
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1
InChIKey: LZEFZWQMDTZXAX-LFIBNONCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.2, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H](CO)C1CCC(=O)O1
InChIKey: BEHAKHOFPZFCNZ-ZVAWYAOSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1COCc1ccccc1
InChIKey: MEMNVQVEPDAZNQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.35, ALogP 3.98, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)OCc1ccccc1)C(=O)NN(CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: RTLNCIKDZUJCAQ-KMKIFXCFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 793.97, ALogP 4.16, HBA 9, HBD 6, PSA 205.08, QED 0.08
Compound (SMILES): COC(=O)NC(C(=O)NN(Cc1ccc(OC)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: FRIPPNBCKDHEHW-OKCSSABNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 741.85, ALogP 2.22, HBA 10, HBD 6, PSA 214.31, QED 0.08
Compound (SMILES): C/C(=N\N=C(/S)N1CCN(C)CC1)c1cccc(Br)c1
InChIKey: UAZNXOYVBZODMC-LFIBNONCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.31, ALogP 2.71, HBA 3, HBD 1, PSA 31.2, QED 0.38
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1
InChIKey: LZUGNMAPBHGADE-OUKQBFOZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.94, ALogP 5.44, HBA 4, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
InChIKey: RNXZIQREMYDCBE-YOCRKOMBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 415.53, ALogP 4.35, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(F)cc1
InChIKey: GQLYJEDNLFTQBD-KYJUHHDHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tachykinin receptor 1 agonistic activity as inhibition of contractions evoked by 4 nM [Sar9,Met(O2)11]-SP in guinea pig ileum
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 552.65, ALogP 5.36, HBA 3, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CC(=O)Nc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N(C)Cc1ccccc1
InChIKey: KCSRJADYKPWYMI-ACHIHNKUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for Tachykinin receptor 1 agonistic activity by measuring its ability to inhibit contractions evoked by [Sar9,Met(O2)11]-SP (4 nM) in guinea pig ileum
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 591.71, ALogP 5.18, HBA 4, HBD 3, PSA 110.85, QED 0.25
Compound (SMILES): COc1cc(C2=CCN(C)CC2)ccc1O
InChIKey: RSPLMRXJVVLAQG-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 219.28, ALogP 2.12, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCCCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: JFOLTVUNYCJQAB-PPECMJTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 584.76, ALogP 4.99, HBA 5, HBD 5, PSA 109.85, QED 0.22
Compound (SMILES): CCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UWPULSYJZRDDKB-CHWFHOFGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 556.71, ALogP 4.21, HBA 5, HBD 5, PSA 109.85, QED 0.27
Compound (SMILES): CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: SUVVGGNTFOTDPX-VYZQHFTRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 2.43 nM (pChEMBL 8.609999656677246)
Descriptors: MW 528.65, ALogP 3.43, HBA 5, HBD 5, PSA 109.85, QED 0.34
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NNOFYWJFSHHUJW-NDYAMACHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 618.77, ALogP 4.39, HBA 5, HBD 5, PSA 118.89, QED 0.16
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2n[nH]cc2C1
InChIKey: LYPXTOYIQIFYBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X
Measurement: Ki = 99000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP 1.5, HBA 6, HBD 3, PSA 125.95, QED 0.5
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): OCC1NC(CO)[C@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-PDGVUFFASA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-fucosidase from bovine epididymis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): COC(=O)c1cc(C)c(OC(C(=O)O)c2ccccc2)c(C)c1
InChIKey: JYVAVMBMZCISJE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.34, ALogP 3.29, HBA 4, HBD 1, PSA 72.83, QED 0.86
Compound (SMILES): CCCc1cc(C(=O)OC)cc(Cl)c1OC(C(=O)O)c1ccccc1
InChIKey: BYRCOLHSDXCBKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.81, ALogP 4.28, HBA 4, HBD 1, PSA 72.83, QED 0.74
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cncnc2)cc1
InChIKey: GVYHAJLWQRJFGP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 451.51, ALogP 1.17, HBA 8, HBD 2, PSA 126.81, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnc2)cc1
InChIKey: HXNKEUNXCLKSAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.52, ALogP 1.78, HBA 7, HBD 2, PSA 113.92, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding activity against rat muscarinic acetylcholine receptor M3 using [3H]QNB as the radioligand
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccccc4)CC3)nc12
InChIKey: VFTSEFLBACBUKF-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 444.58, ALogP 2.71, HBA 5, HBD 2, PSA 67.5, QED 0.63
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@]2(O)C3Cc5ccc(O)c6c5[C@@]2(CCN3CC2CC2)[C@H]4O6)cc1
InChIKey: HBMCOCNPRMMGSX-PPECMJTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 7.41 nM (pChEMBL 8.130000114440918)
Descriptors: MW 577.68, ALogP 4.51, HBA 6, HBD 4, PSA 107.05, QED 0.27
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: NFINVMQZKQTXKJ-WSJFZLEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 59.45 nM (pChEMBL 7.230000019073486)
Descriptors: MW 589.74, ALogP 5.33, HBA 5, HBD 4, PSA 97.82, QED 0.21
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UAIUAJRUOCAUGH-NHTBSUTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 38.22 nM (pChEMBL 7.420000076293945)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO
InChIKey: YYBJSJBMMZVDPB-AOIWGVFYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.51, ALogP 1.14, HBA 6, HBD 5, PSA 141.75, QED 0.25
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1
InChIKey: MRSPIUOFEMHXAB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.42, ALogP 2.51, HBA 7, HBD 0, PSA 91.15, QED 0.64
Compound (SMILES): Cc1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2cccnc2)n1
InChIKey: GARJEJNVEZULKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.65, HBA 5, HBD 0, PSA 64.85, QED 0.75
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2cccnn2)cc1
InChIKey: TVVFADUSZWDUMT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.51, ALogP 1.17, HBA 8, HBD 2, PSA 126.81, QED 0.52
Compound (SMILES): O=C(CCn1c2c(c(=O)[nH]c1=O)CSCC2)NCC(=O)c1ccc(-c2ccncc2)cc1
InChIKey: MMLBBJANSCNKQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Concentration required to inhibit human recombinant PARP-1 was determined using cell protection assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 450.52, ALogP 1.78, HBA 7, HBD 2, PSA 113.92, QED 0.53
Compound (SMILES): CCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: BCVLPDNMZNZKHT-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 502.66, ALogP 3.5, HBA 6, HBD 2, PSA 76.73, QED 0.49
Compound (SMILES): CN1CC=C(c2ccc(O)cc2)CC1
InChIKey: GIGCUVKCMPXMAZ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 189.26, ALogP 2.11, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)F)nc2-c2cccnc2)cc1
InChIKey: LQCQNMOXSHPTQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.36, ALogP 3.28, HBA 5, HBD 0, PSA 64.85, QED 0.73
Compound (SMILES): CCCCOc1ccccc1N1CCN(Cc2nc3c(C(=O)NC4CN5CCC4CC5)cccc3[nH]2)CC1
InChIKey: KKNDNGKMDFYCPN-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.69, ALogP 3.89, HBA 6, HBD 2, PSA 76.73, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 94.2 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1cc(OC)c(OC)c(OC)c1
InChIKey: XCCRAOPQCACRFC-OIFRRMEBSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity for Mutant F36V-FK506 binding protein by competitive assay based on fluorescence polarization.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 693.79, ALogP 5.99, HBA 10, HBD 1, PSA 139.29, QED 0.17
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(Cl)c4)CC3)nc12
InChIKey: WTFRNKCJUFILJI-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 479.03, ALogP 3.36, HBA 5, HBD 2, PSA 67.5, QED 0.59
Compound (SMILES): CCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PSEWCVKKIXIZNJ-LILGDFOTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Ability to displace [3H]DPDPE from human recombinant Opioid receptor delta 1 in CHO cells
Measurement: Ki = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 513.64, ALogP 3.64, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc45)CC3)nc12
InChIKey: JWBXTIIPMUTQEG-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 494.64, ALogP 3.86, HBA 5, HBD 2, PSA 67.5, QED 0.44
Compound (SMILES): OC1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: FEMKPVDHFCRPKA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.54, ALogP 3.7, HBA 4, HBD 1, PSA 31.64, QED 0.72
Compound (SMILES): Cc1cccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)c1
InChIKey: CBBRCRGHYBDUFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FMXIXTFJNJQPIE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]U-69593 radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: DSKNQEPRHSNXMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.47, ALogP 5.09, HBA 4, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: XAJQUFSHSHLOKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 489.41, ALogP 6.98, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccs2)cc1
InChIKey: UPDJNAHRAKJPOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 373.38, ALogP 3.27, HBA 5, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)ccc2c(C(F)(F)F)noc12
InChIKey: PPPKYQKKFVGHDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 379.33, ALogP 5, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2ccsc2)cc1
InChIKey: OMDMHQMXOOEHHW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.39, ALogP 4.02, HBA 5, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PCVSIMQAFWRUEC-JDXGNMNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C#N)nc2-c2cccnc2)cc1
InChIKey: ZDDKHRKLEOTZPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.37, ALogP 2.21, HBA 6, HBD 0, PSA 88.64, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NXERGIJHYVUXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.41, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NZGMWMMMQOQDKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.96, ALogP 3.72, HBA 5, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): CC(C)c1c(O)nc(SCC(=O)c2ccccc2)nc1Cc1cccc2ccccc12
InChIKey: KBQRWGFDOQHQBI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against SO561945 (HIV 1 mutant RT) viral infection of MT-4 cells
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 428.56, ALogP 6.02, HBA 5, HBD 1, PSA 63.08, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccs2)cc1
InChIKey: HSTMHTOCYJEAHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.39, ALogP 4.02, HBA 5, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1
InChIKey: OYZKUGKMWYXUJF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.03, ALogP 7.07, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Fc1ccc(C(OCCOC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: KFPZVRTVZVHBSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.44, ALogP 4.37, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OKKGDLZWFJTBDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from human recombinant NPC1L1 expressed in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: PGKUWFJHCPBEKI-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.99, ALogP 6.54, HBA 4, HBD 1, PSA 59.06, QED 0.36
Compound (SMILES): O=S(=O)(/C=C/c1ccc2ccccc2c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OGXBIMFCHYUAFQ-ISLYRVAYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 468.6, ALogP 7.04, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MKMAWRFQPLOJCN-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 423.56, ALogP 3.11, HBA 5, HBD 1, PSA 51.29, QED 0.82
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5[nH]cnc45)CC3)nc12
InChIKey: ZSLVWSAZAFCDLY-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.61, ALogP 2.59, HBA 6, HBD 3, PSA 96.18, QED 0.4
Compound (SMILES): CCCc1cc(C(=O)OC)cc(C)c1OC(C(=O)O)c1ccccc1
InChIKey: LGERMXPSARQTDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 342.39, ALogP 3.94, HBA 4, HBD 1, PSA 72.83, QED 0.77
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIKey: ILKNRFAZXMWVEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc12
InChIKey: HTLOUDJCVAHFCL-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity for 5-HT3 receptor by displacement of [3H]-LY 278584 in rat cerebral cortex membranes
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.58, ALogP 3.73, HBA 5, HBD 2, PSA 67.5, QED 0.55
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SSUJSRHMLFBGKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.86, ALogP 3.87, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: NXEBTKYYJHMTFH-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant Dual specificity protein phosphatase 3 enzyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.6, ALogP 7.12, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2
InChIKey: CFBBXNURHJTUEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.45, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VGLWOZUXEPKTLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NSOLEUGGZJTHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Oc1ccc(C2=CCNCC2)cc1
InChIKey: KNEGDCIGZXOTBG-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 175.23, ALogP 1.77, HBA 2, HBD 2, PSA 32.26, QED 0.68
Compound (SMILES): CN1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: STKXSZGYJMADCX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Inhibitory activity against rat striatal synaptosomes Dihydrodipicolinate reductase (DHPR)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): COc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC
InChIKey: PHGGIXORDOMSAH-FOCLMDBBSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.6, ALogP 5.91, HBA 6, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: YALPHTGEBAKGSV-LTGZKZEYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 468.69, ALogP 7.87, HBA 4, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QENLKEFWLBRGPM-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.53, ALogP 2.8, HBA 5, HBD 1, PSA 51.29, QED 0.84
Compound (SMILES): CCCc1cc(C(=O)OC)cc(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: JVBKTIFDZAGSRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards peroxisome proliferator activated receptor gamma (PPAR gamma)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.45, ALogP 4.58, HBA 4, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): Clc1ccccc1N1CCN(CCCn2c3ccccc3c3ccccc32)CC1
InChIKey: LRXQEJJAWAKGAJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of Dopamine uptake in male Sprague-Dawley rats using [3H]DA ligand
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.96, ALogP 5.66, HBA 3, HBD 0, PSA 11.41, QED 0.43
Compound (SMILES): CC1(C)OC(=O)C(Oc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CSYDLWAKOSNOAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: MTPQCSUYJXVPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory potency against U-937 microsomal COX-1
Measurement: IC50 < 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: KLAFFUJGZBTIQO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.99, ALogP 3.13, HBA 5, HBD 0, PSA 39.26, QED 0.71