lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)OCc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: LFXRUFURGQMWRE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 499.98, ALogP 5.15, HBA 7, HBD 0, PSA 72.61, QED 0.36
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(=O)NC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LNWHKNGBDXOAAK-OEHSNOHSSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 608.74, ALogP 3.19, HBA 7, HBD 4, PSA 151.93, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIKey: CDUSHRVVRRRFJC-WMGNXNFISA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 613.69, ALogP 2.12, HBA 8, HBD 4, PSA 168.73, QED 0.19
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
InChIKey: JSJRYDPMCHPLOL-LTXGZIODSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 599.66, ALogP 1.73, HBA 8, HBD 4, PSA 168.73, QED 0.19
Compound (SMILES): O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: YTYOOWFUEIQRHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 398.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.98, QED 0.42
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cccc(CN)c3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MAWXMNVESPACAF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.97, ALogP 6.37, HBA 4, HBD 2, PSA 72.94, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: ISFNWDXNGYBIFA-BWOAEWONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.47, ALogP 1.88, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nncn1-2
InChIKey: OAAIZYWOXFCBGX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.46, ALogP 3.41, HBA 6, HBD 0, PSA 80.45, QED 0.34
Compound (SMILES): Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)NC2
InChIKey: MFXLZXFPLXYQJB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.23, ALogP 3.51, HBA 4, HBD 1, PSA 42.74, QED 0.61
Compound (SMILES): Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1F)=NC2
InChIKey: LXFDOIWPLKRNCI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 418.21, ALogP 3.67, HBA 4, HBD 0, PSA 43.07, QED 0.57
Compound (SMILES): CN(C)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: AZFCDSPUTDVZDH-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 268.32, ALogP 2, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): O=C(O)C1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: PBAQRCCDAIVTON-WMEOFMBSSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.54, ALogP 2.33, HBA 4, HBD 3, PSA 86.71, QED 0.57
Compound (SMILES): CC(C)[C@H](CCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: AJOPGXAKMVXEDY-KRDNKVJXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 741.88, ALogP 7.22, HBA 6, HBD 3, PSA 122.83, QED 0.09
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3CCc4ccccc4C3=O)cc1C(c1ccccc1Cl)=NC2
InChIKey: MLBKAWUUTRCDFS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.01, ALogP 4.69, HBA 6, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)NCc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: YNGVAEGTQRTNRE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 499, ALogP 4.72, HBA 6, HBD 1, PSA 75.41, QED 0.41
Compound (SMILES): C=C=Cn1c(=O)n(CC#Cc2cc3c(s2)-n2c(C)nnc2CN=C3c2ccccc2Cl)c2ccccc21
InChIKey: XFGIDJJFLXZWNM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 523.02, ALogP 5.07, HBA 8, HBD 0, PSA 70, QED 0.25
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: CPZVHEIHBOXGKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518, ALogP 4.95, HBA 6, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(Cl)c(Cl)ccc3s2)c(=O)c2ccccc12
InChIKey: DKSVFBBBGSQAKT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZCUQKPJRYLTRAE-ACRUOGEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 458.58, ALogP 2.72, HBA 5, HBD 5, PSA 115.73, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: JBSHPQOWHDANOU-CYDGBPFRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 344.48, ALogP 1.55, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-BLWGRMDVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: OIRDTQYFTABQOQ-KBNQYOMWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.25, ALogP -1.98, HBA 9, HBD 4, PSA 139.54, QED 0.49
Compound (SMILES): CN(C)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCN(C)C)C3=O
InChIKey: HPJFXFRNEJHDFR-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Taq polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 408.46, ALogP 1.16, HBA 6, HBD 0, PSA 81.24, QED 0.67
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCN)C1=O)C2
InChIKey: OZTFFQVJDLJIMV-ZIJMMUQSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.75, ALogP 2.17, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)C4(C)CCCc5cccc3c54)cc1C(c1ccccc1Cl)=NC2
InChIKey: LWZNSCJSXYKWAF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 538.08, ALogP 5.63, HBA 6, HBD 0, PSA 63.38, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)n(CCN(C)C)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: QMULKKMSJZSCJB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 556.1, ALogP 4.37, HBA 9, HBD 0, PSA 73.24, QED 0.3
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4cc(Cl)ccc4c4ccc(Cl)cc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: KVKMLKCPLXQHGB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 614.95, ALogP 7.47, HBA 7, HBD 0, PSA 65.07, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MTAIFRNFDVAOAG-MMHUAGGKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 664.74, ALogP 5.06, HBA 6, HBD 5, PSA 162.93, QED 0.13
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: SJEDBXQOLCNVJP-DCIMDAFDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 740.84, ALogP 6.29, HBA 6, HBD 5, PSA 162.93, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: VITFWETUDKTLHA-NWENCFRDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 756.84, ALogP 5.99, HBA 7, HBD 6, PSA 183.16, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: UZIPWLFVCPPGDS-ZFCXOUTPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 586.67, ALogP 3.66, HBA 5, HBD 5, PSA 153.7, QED 0.2
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-WJEHHUOBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(F)ccc(F)c3s2)c(=O)c2ccccc12
InChIKey: YAYWWCMKONHXDP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.37, ALogP 2.96, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(Cl)cc(Cl)cc3s2)c(=O)c2ccccc12
InChIKey: DQMPMMARWRKXFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 420.28, ALogP 3.99, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): CCCC(Cc1ccccc1)NCCCCc1ccccc1
InChIKey: AVIBCQXVOIITEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 295.47, ALogP 5.01, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): CC(Cc1cccc(C(F)(F)F)c1)NCCCc1ccccc1
InChIKey: QQJPJXPWFWDIGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.39, ALogP 4.86, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H](CC1C=CC=CC1)[N+](C)(C)CCCc1ccccc1
InChIKey: XWDYEDYTJDVQAZ-LROBGIAVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 284.47, ALogP 4.61, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CC(Cc1cccc(Br)c1)NCCCc1ccccc1
InChIKey: NHJVAVYZOZXLHF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]DTG binding to Sigma opioid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 332.29, ALogP 4.6, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C1NC(=O)C2(CN(Cc3ccc(F)cc3)c3ccc(F)cc32)N1
InChIKey: FTLOLNISQBDXGP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.31, ALogP 2.02, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): O=C1NC(=O)C2(CN(Cc3nc4ccccc4s3)c3ccc(Cl)cc32)N1
InChIKey: FAZBQMIONFTMSA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 384.85, ALogP 3, HBA 5, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): CC(C)C(C=O)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: SJBMYUJWLWVHQB-VCBVRPFLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 665.73, ALogP 4.79, HBA 7, HBD 3, PSA 139.9, QED 0.14
Compound (SMILES): CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ULXLHMVSQUDJFT-GGJINPDOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity was determined against HIV-1 protease.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 757.88, ALogP 6.81, HBA 7, HBD 3, PSA 132.06, QED 0.08
Compound (SMILES): CN(C)CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: COMZNWYUZVTMOW-PWUBUQNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 570.8, ALogP 2.77, HBA 6, HBD 1, PSA 90.03, QED 0.48
Compound (SMILES): C[C@H](Cc1ccccc1)N(C)CCCc1ccccc1
InChIKey: JHOGBNVITNKZLY-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 267.42, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccc(Cl)cc1)=NC2
InChIKey: OXOLFKDINHNNHZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 4.91, HBA 5, HBD 0, PSA 63.38, QED 0.37
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)c4cccc5cccc3c45)cc1C(c1ccccc1Cl)=NC2
InChIKey: ULEXNLGTXZPMKB-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.02, ALogP 5.81, HBA 6, HBD 0, PSA 63.38, QED 0.28
Compound (SMILES): COC1N=C(c2ccccc2F)c2cc(C#CCN3C(=O)CCc4ccccc43)ccc2-n2c(C)nnc21
InChIKey: MVPVJLNLOQGHMA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.55, ALogP 4.54, HBA 6, HBD 0, PSA 72.61, QED 0.38
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: MQOSRSSZYUXZNH-XFFCECHOSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% control drug free uninfected cells on serotype 14
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 606.72, ALogP 2.8, HBA 7, HBD 4, PSA 151.93, QED 0.18
Compound (SMILES): O=C(Nc1cccc(I)c1)OCCCc1c[nH]cn1
InChIKey: SUTJLYGRQMENBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1I)OCCCc1c[nH]cn1
InChIKey: YUXJXDWPSOOOBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](F)[C@@H]2C/C=C\CCCC(=O)O)cc1
InChIKey: DDYLMISECFMAPL-ZZIRLFQASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.49, ALogP 3.59, HBA 3, HBD 2, PSA 83.47, QED 0.5
Compound (SMILES): O=C(O)COCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: HSLRWCHUKHKGSU-XHSDSOJGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 391.44, ALogP 2.49, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): Cc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1
InChIKey: FUPJHRZTBXVILF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.41, ALogP 2.99, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(Br)cc3s2)c(=O)c2ccccc12
InChIKey: IFJLHPSUTVVIOI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.28, ALogP 3.44, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(Cl)cccc3s2)c(=O)c2ccccc12
InChIKey: FHGBIRPZGCDNHK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): CNCCCCCc1ccccc1
InChIKey: HLZWAUHPNKCBEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 177.29, ALogP 2.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(F)c(F)ccc3s2)c(=O)c2ccccc12
InChIKey: FPZSNEKYGROILV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 387.37, ALogP 2.96, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cccc(C(F)(F)F)c3s2)c(=O)c2ccccc12
InChIKey: JAOFNJJQKQITIC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): CC(C)[C@H](COCc1ccccc1)NC(=O)C(F)(F)C(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: ULXLHMVSQUDJFT-RJHNEXDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 757.88, ALogP 6.81, HBA 7, HBD 3, PSA 132.06, QED 0.08
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cccc(Br)c3s2)c(=O)c2ccccc12
InChIKey: HDELGQNDAPEWPY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 430.28, ALogP 3.44, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc(C(F)(F)F)cc12
InChIKey: CTKMQBFIBUFXMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(CSc2nc3ccccc3s2)c(=O)c2ccccc12
InChIKey: GELCCPBUXPMSIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 383.45, ALogP 3.38, HBA 7, HBD 1, PSA 85.08, QED 0.53
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(C(F)(F)F)ccc12
InChIKey: UIRKEJYPYSAKRR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIKey: YBUWYRSREGITDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 433.41, ALogP 3.89, HBA 6, HBD 1, PSA 85.08, QED 0.52
Compound (SMILES): CN(C)CCSC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: TYMRKMAJBYJTEE-PWUBUQNJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 587.85, ALogP 3.91, HBA 6, HBD 0, PSA 78, QED 0.43
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1cccc2ccccc12
InChIKey: NTMSWDIZTFJRJK-GOSISDBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 303.45, ALogP 4.99, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCCc1ccccc1
InChIKey: LFAVXHNZCYGUPI-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCCc1ccccc1
InChIKey: LFAVXHNZCYGUPI-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 267.42, ALogP 4.23, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
InChIKey: HJSNGVRGYKYSOZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): Cc1nnc2n1-c1ccc(I)cc1C(c1ccccc1Cl)=NC2
InChIKey: INLUTJZUAVZLPI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 434.67, ALogP 4.18, HBA 4, HBD 0, PSA 43.07, QED 0.54
Compound (SMILES): O=C1CCc2ccccc2N1CC#Cc1ccc2c(c1)C(c1ccccc1F)=NCc1nnc(C(F)(F)F)n1-2
InChIKey: BINQRKBZDCSMSE-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.5, ALogP 5.11, HBA 5, HBD 0, PSA 63.38, QED 0.27
Compound (SMILES): CCC(C)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC(O)CO
InChIKey: CNNKZGRBCPFNKW-IKGKUSMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 599.77, ALogP 2.73, HBA 7, HBD 6, PSA 157.22, QED 0.17
Compound (SMILES): CCC(C)C(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UZBJXXZZZVEMND-JSXCYRQFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 615.82, ALogP 5.58, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CTGMJQDDJBZZNI-YLIDCARASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1216.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QTAHRWPEDFGTHL-QZECJUHXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 1169.26
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1
InChIKey: GQJHAVHSZPQZHD-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 253.39, ALogP 3.79, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(F)c(F)cc3s2)c(=O)c2ccccc12
InChIKey: OWLOTXFJBAQAHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.37, ALogP 2.96, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(C(F)(F)F)cc3s2)c(=O)c2ccccc12
InChIKey: XOJYJEBZQIGCBU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.38, ALogP 3.7, HBA 6, HBD 1, PSA 85.08, QED 0.55
Compound (SMILES): CN(C)CCCCCc1ccccc1
InChIKey: ZVOAXSXONVJDLU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 191.32, ALogP 2.96, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CCCN(C)CCCCCc1ccccc1
InChIKey: UKCLXTUJNBOJII-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 219.37, ALogP 3.74, HBA 1, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): CCCCCNCCc1ccccc1
InChIKey: QHFQOMTWWHDQPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 191.32, ALogP 3.01, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): Cc1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1F
InChIKey: CIDKRXPJSJGVFO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.4, ALogP 3.13, HBA 6, HBD 1, PSA 85.08, QED 0.59
Compound (SMILES): COc1cc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2cc1C(F)(F)F
InChIKey: WOVXLSBTJIJSCI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 449.41, ALogP 3.71, HBA 7, HBD 1, PSA 94.31, QED 0.5
Compound (SMILES): COc1cc(C(F)(F)F)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: GPDJBSXMCKRELI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 449.41, ALogP 3.71, HBA 7, HBD 1, PSA 94.31, QED 0.5
Compound (SMILES): Cc1cc(C)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: VIVAMPKHBWEYAK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 379.44, ALogP 3.3, HBA 6, HBD 1, PSA 85.08, QED 0.59
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc(Br)ccc12
InChIKey: OHIQWUCZXVSXEG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.28, ALogP 3.44, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): Cc1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: WLKMUEVLHFKBMR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.41, ALogP 2.99, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): CN(C)CCCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ZHPPDUIKQXCRCG-FKQOHGIASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.83, ALogP 3.16, HBA 6, HBD 1, PSA 90.03, QED 0.35
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc(Cl)cc12
InChIKey: RQVFDJCEHLLOER-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-WJEHHUOBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3C[C@H]4C[C@](CC(=O)O)(C(=O)O)O[C@H]4C3)c2n1
InChIKey: CCUMTHKOJNFIRS-LATFTUKLSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of bovine heart cGMP-inhibited PDE at 100 uM
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 363.33, ALogP 0.15, HBA 9, HBD 4, PSA 173.68, QED 0.59
Compound (SMILES): CCCC(Cc1ccccc1)[N+](C)(C)CCCc1ccccc1
InChIKey: JQLRJDMOWGOLOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 310.5, ALogP 5.11, HBA 0, HBD 0, PSA 0, QED 0.56
Compound (SMILES): C[S+]([O-])c1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: IYUCTKUBAPORMB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.48, ALogP 2.42, HBA 7, HBD 1, PSA 108.14, QED 0.5
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3c(F)cccc3s2)c(=O)c2ccccc12
InChIKey: ZNXZWXYSOWLUIL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.38, ALogP 2.82, HBA 6, HBD 1, PSA 85.08, QED 0.6
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cccc(Cl)c3s2)c(=O)c2ccccc12
InChIKey: BVBLIUFTALMDFD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)c4ccccc4c4ccccc43)cc1C(c1ccccc1Cl)NC2=O
InChIKey: PVSICLYUDGZPCO-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 562.05, ALogP 5.64, HBA 7, HBD 1, PSA 81.81, QED 0.22
Compound (SMILES): Cc1nnc2n1-c1sc(I)cc1C(c1cc([N+](=O)[O-])ccc1Cl)=NC2
InChIKey: GSVGVEUTPNRRDW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.69, ALogP 4.15, HBA 7, HBD 0, PSA 86.21, QED 0.31
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: GJOFIMMPVBYXLR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 472.98, ALogP 5.87, HBA 4, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1
InChIKey: URCVCIZFVQDVPM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Concentration inhibiting tubulin polymerization
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.42, ALogP 3.34, HBA 6, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): CN(CCc1ccccc1)CCN1CCCC1
InChIKey: KUKGKDPIFCWBNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+) -3PPP from sigma receptor in guinea pig brain membranes
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 232.37, ALogP 2.26, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity after 1 hr
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): [N-]=[N+]=NC1CCC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
InChIKey: ANELOJBUGMHPPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (3'processing)
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 328.29, ALogP 3.41, HBA 5, HBD 1, PSA 168.96, QED 0.21
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccc([N+](=O)[O-])cc12
InChIKey: UNRIONDDDLYYIB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.38, ALogP 2.59, HBA 8, HBD 1, PSA 128.22, QED 0.41
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Cl)ccc3s2)c(=O)c2ccccc12
InChIKey: LNCWRJYGGOAOMU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): CNCCCCCC1CCCCC1
InChIKey: RDJMGJUJVXZGHY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 183.34, ALogP 3.35, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3ccc(Cl)cc3s2)c(=O)c2ccccc12
InChIKey: NQSRQLZRICOORI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.83, ALogP 3.34, HBA 6, HBD 1, PSA 85.08, QED 0.58
Compound (SMILES): CSc1ccc2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIKey: LGBNGGLMVUASAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.48, ALogP 3.4, HBA 7, HBD 1, PSA 85.08, QED 0.52
Compound (SMILES): C[C@H](Cc1ccccc1)N(CCCc1ccccc1)Cc1ccccc1
InChIKey: LDMUSQATIXFDOE-JOCHJYFZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.51, ALogP 5.75, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)c(O)cc3s2)c(=O)c2ccccc12
InChIKey: XPQLLXHISGLZKA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.38, ALogP 3.41, HBA 7, HBD 2, PSA 105.31, QED 0.51
Compound (SMILES): CC(C)c1ccc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2c1
InChIKey: HNZCEIZKGWVAAA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 393.47, ALogP 3.81, HBA 6, HBD 1, PSA 85.08, QED 0.56
Compound (SMILES): COc1cc2nc(Cn3nc(CC(=O)O)c4ccccc4c3=O)sc2cc1F
InChIKey: DXDAXZBKTKHYLX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.4, ALogP 2.83, HBA 7, HBD 1, PSA 94.31, QED 0.55
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12
InChIKey: LUHTVPPVLNSXLB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 430.28, ALogP 3.44, HBA 6, HBD 1, PSA 85.08, QED 0.54
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)Cn4ccc5c(Cl)ccc3c54)cc1C(c1ccccc1Cl)=NC2
InChIKey: ACIILAYQYVDPCM-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 557.47, ALogP 5.65, HBA 7, HBD 0, PSA 68.31, QED 0.26
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: XMTZQCZYGBGKSJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.01, ALogP 6.45, HBA 5, HBD 1, PSA 81.06, QED 0.28
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HZJPRKXAZWAJHP-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.33, ALogP 3.63, HBA 4, HBD 2, PSA 92.7, QED 0.44