lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: NBTQOOJUNCNMQJ-GUFHCOKKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Evaluated for the inhibition of HIV protease
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 612.82, ALogP 3.47, HBA 6, HBD 4, PSA 105.14, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIKey: KYHWNHYXJBSHSD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.49, ALogP 1.63, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)(C)CS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIKey: JABUGNFZMXGDBR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.56, ALogP 3.2, HBA 4, HBD 2, PSA 96.36, QED 0.62
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Br)cc2)cc(Cc2cccnc2)c1
InChIKey: YSNQLPNLRJCVLF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.42, ALogP 3.97, HBA 4, HBD 2, PSA 96.36, QED 0.44
Compound (SMILES): O=c1[nH]cc(I)c(=O)[nH]1
InChIKey: KSNXJLQDQOIRIP-UHFFFAOYSA-N
Target: Dihydropyrimidine dehydrogenase [NADP(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: Q12882
Assay: Inhibitory activity against dihydropyrimidine dehydrogenase (DPD)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 237.98, ALogP -0.33, HBA 2, HBD 2, PSA 65.72, QED 0.61
Compound (SMILES): O=C(O)CS
InChIKey: CWERGRDVMFNCDR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: Inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 92.12, ALogP 0, HBA 2, HBD 2, PSA 37.3, QED 0.45
Compound (SMILES): Cc1c(Cn2ccnc2)c2ccccc2n1/C=C/C(=O)O
InChIKey: QASPWPGLPCVFCS-SOFGYWHQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 281.31, ALogP 2.75, HBA 4, HBD 1, PSA 60.05, QED 0.75
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(Br)ccc21
InChIKey: VGAGUWZSTXVJNP-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 348.2, ALogP 3.12, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CN(C)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1Cl
InChIKey: HOMYPBUWCGCCFD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.33, ALogP 4.32, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): CCCCCCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: LNUHXWUNGPBNKQ-OLOUCDKRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.53, ALogP 2.99, HBA 4, HBD 4, PSA 72.72, QED 0.42
Compound (SMILES): CCCCCCCCN[C@H]1CC(C)[C@@H](O)C(O)[C@@H]1O
InChIKey: LKPDQDJZDVIQEG-VSSFCTHRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.42, ALogP 1.43, HBA 4, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): CC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C(O)C(O)C1O
InChIKey: NVDKVGZFKMDMHD-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.5, ALogP 2.65, HBA 7, HBD 4, PSA 128.02, QED 0.27
Compound (SMILES): CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1=O
InChIKey: AQDGHEAVWFSLJW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.84, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C1CN(C2c3ccc(Cl)cc3CCc3cccnc32)CCN1
InChIKey: UDFINYYIZQZTKF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.81, ALogP 2.35, HBA 3, HBD 1, PSA 45.23, QED 0.87
Compound (SMILES): O=c1[nH]c(=O)n(C(CCc2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c2ccccc2)o1
InChIKey: RMUYPFGDFNLDQB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 538.44, ALogP 5.97, HBA 5, HBD 1, PSA 77.23, QED 0.28
Compound (SMILES): CC(/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)n1oc(=O)[nH]c1=O
InChIKey: FEJTURCNLAKTTK-NSCUHMNNSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 407.25, ALogP 4.29, HBA 5, HBD 1, PSA 77.23, QED 0.66
Compound (SMILES): CC(/C=C/c1ccc(OCc2cccc(C(F)(F)F)c2)cc1)n1oc(=O)[nH]c1=O
InChIKey: LVOGMNHMHJMCPC-AATRIKPKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 406.36, ALogP 4, HBA 5, HBD 1, PSA 77.23, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QZFIBSCXURKABF-IFLLZMBLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1010.21
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCBPFFBCOXWCAQ-OAKHNGAUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1041.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QUNUMNAHXOSWPR-IFLLZMBLSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1010.21
Compound (SMILES): Nc1nc(O)c2ncn(Cc3ccc(COCP(=O)(O)O)cc3)c2n1
InChIKey: BDJCZGILAAIKRO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of purine nucleoside phosphorylase of human erythrocytes in xanthine oxidase-coupled assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 365.29, ALogP 0.81, HBA 8, HBD 4, PSA 156.61, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)N2CCC3(CC2)C(=O)N(c2ccc(C(=N)N)cc2)C(=O)N3C)C(=O)O)cc1
InChIKey: PTCAILJEBSBIHE-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 584.66, ALogP 1.25, HBA 7, HBD 4, PSA 194.27, QED 0.19
Compound (SMILES): C=C(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIKey: FMMSMSALGORHKY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 470.98, ALogP 4.33, HBA 4, HBD 2, PSA 96.36, QED 0.46
Compound (SMILES): O=C(O)CCc1cc(CCNC(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIKey: HYXQMEZXMZNHQJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.47, ALogP 3.66, HBA 3, HBD 2, PSA 79.29, QED 0.59
Compound (SMILES): CCOCCO
InChIKey: ZNQVEEAIQZEUHB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 90.12, ALogP 0.02, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1Cc1ccccc1
InChIKey: ZQQSHXAAAGKVAV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bos taurus
UniProt: P00376
Assay: Inhibition of bovine liver DHFR assessed as NADPH consumption during conversion of dihydrofolic acid to tetrahydrofolic acid
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 231.3, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CN1C(=O)N2CCN=C2c2c1nc(-c1ccccc1)n2C
InChIKey: SCMCZOOFPVEYPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 281.32, ALogP 1.72, HBA 4, HBD 0, PSA 53.73, QED 0.8
Compound (SMILES): Cn1c(-c2ccccc2)nc2c1C1=NCCN1C(=O)N2
InChIKey: NJTWDMAAWUBSLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor by displacing [3H]CHA radioligand in rat brain cortical membrane
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 267.29, ALogP 1.69, HBA 4, HBD 1, PSA 62.52, QED 0.85
Compound (SMILES): CCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VAHBSYHWRRVRNN-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.52, ALogP 2.32, HBA 5, HBD 3, PSA 113.6, QED 0.45
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)CCC)c2)=C(O)O1
InChIKey: VWDQEADCVMXSAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki > 1 nM (pChEMBL 9)
Descriptors: MW 499.67, ALogP 6.26, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: LKVFZCXXFXGYDC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 405.5, ALogP 1.93, HBA 5, HBD 3, PSA 113.6, QED 0.49
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(N)=O
InChIKey: YLELJBQQWFIURX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.44, ALogP 1.28, HBA 5, HBD 3, PSA 127.59, QED 0.53
Compound (SMILES): CC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: AIESXMXVDNOKQF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.87, ALogP 3.09, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=CN1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FUSKPMWYPQRWCW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.84, ALogP 2.7, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CCCCCCCCCCNC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: XWOZOGJBOODUJU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 517.71, ALogP 5.05, HBA 5, HBD 3, PSA 113.6, QED 0.18
Compound (SMILES): CCCc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GZNOOYRMMQBBTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.89, ALogP 4.55, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2cc(CCC(=O)O)cc(Cc3cccnc3)c2)cc1
InChIKey: BWGGIGNNYKWFDR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 438.55, ALogP 3.52, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): CC(O)(c1cccnc1)c1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(CCC(=O)O)c1
InChIKey: PGOWTYFIKKGJRC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 488.99, ALogP 3.53, HBA 5, HBD 3, PSA 116.59, QED 0.4
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: RFLQJGASGWLMCH-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.58, ALogP 3.38, HBA 5, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccccc3)c2)=C(O)O1
InChIKey: JNITXAZPXYQJBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for inhibition of HIV protease
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.69, ALogP 6.91, HBA 5, HBD 2, PSA 92.7, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)N(C)CCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: MUEDKVDEGFPHPS-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1030.21
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCC1C2
InChIKey: NFWZXXINCSENSK-KZUDCZAMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1[C@@H]1CN2CCC1C2
InChIKey: NFWZXXINCSENSK-ARLHGKGLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HWYCFZUSOBOBIN-AQJXLSMYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at NPFF2 receptor (unknown origin) expressed in HEK293A cells assessed as inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1081.29
Compound (SMILES): CCCCCCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: QOGWZNSUODQRIH-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 301.47, ALogP 2.21, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CC(C)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: YYMYDMNJOINLFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.89, ALogP 4.72, HBA 4, HBD 0, PSA 51.96, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: XPKLFHUWSLTEEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.81, ALogP 4.49, HBA 5, HBD 0, PSA 61.19, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepacivirus C
UniProt: C1KIQ2
Assay: Inhibition of HCV NS3 protease
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NOCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: XCUYYOPASQHWDC-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1036.1
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LSRHLQQHYODVDV-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1048.11
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: ACPKTBUAADMPRF-JNLIVQRCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1002.16
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2C(=O)c2ccccc2)cc1
InChIKey: APIVYOPADRVVPJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.31, HBA 5, HBD 0, PSA 69.03, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc2c(Cn3ccnc3)c[nH]c2c1
InChIKey: KJUPCTVWUYLIKU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 265.24, ALogP 3.43, HBA 2, HBD 1, PSA 33.61, QED 0.76
Compound (SMILES): CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)CCc1ccccc1
InChIKey: YQQXZFGMNDTHMS-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.51, ALogP 2.18, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)NC(CC#Cc1ccc2nc(C)n(CCC3CCNCC3)c(=O)c2c1)C(=O)O
InChIKey: VDBHFNUSPLDZQF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.64, ALogP 2.01, HBA 7, HBD 3, PSA 130.39, QED 0.42
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WZFJXIKSGKCGRW-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 605.7, ALogP -4.19, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HRRNGHWWBSTUSZ-KKUMJFAQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 448.53, ALogP -2.67, HBA 6, HBD 7, PSA 234.8, QED 0.09
Compound (SMILES): COC(=O)c1ccccc1CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C
InChIKey: OIOXHUMKTVWLLS-KOENEWCDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc([N+](=O)[O-])c3)cc21
InChIKey: FWUZRFHZKYRBHJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 312.34, ALogP 5.01, HBA 3, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CCCCCCNC1CC(C)C(O)C(O)C1O
InChIKey: NBKWLHXOEANVKP-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibitory activity against alpha-Fucosidase in bovine kidney
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 245.36, ALogP 0.65, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(Cn2ccnc2)c2ccccc21
InChIKey: GYCRCGZCBFOLFS-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 255.28, ALogP 1.97, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: KIIFZBAPVHIJQJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3580.96 nM (pChEMBL 5.449999809265137)
Descriptors: MW 225.29, ALogP 2.91, HBA 3, HBD 0, PSA 22.75, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: YROXKHKMMWFHOY-ZVNYPHDXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1034.12
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(N)=O
InChIKey: GLNKVXFQBYGNDP-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.47, ALogP 1.67, HBA 5, HBD 3, PSA 127.59, QED 0.49
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: LHGYIMYBLIFNAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 275.4, ALogP 3.15, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(Cl)nc2)cc1
InChIKey: XOOYTUZPZGWGDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 1 (COX-1) in U-937 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.23, ALogP 2.89, HBA 5, HBD 1, PSA 90.87, QED 0.72
Compound (SMILES): CCC(C1=C(O)OC(COCCOCCOC)(COCCOCCOC)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: JKRJCXFSYIGTSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 655.77, ALogP 2.57, HBA 13, HBD 2, PSA 165.9, QED 0.18
Compound (SMILES): CC(=O)N1[C@H](C)CN(C2c3ccc(Cl)cc3CCc3cccnc32)C[C@@H]1C
InChIKey: ICKSMNOTDYHEHO-SZLXDWMPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity against Histamine H1 receptor using receptor binding assay in rat brain membranes
Measurement: Ki >= 7100 nM (pChEMBL 5.14900016784668)
Descriptors: MW 383.92, ALogP 3.86, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccccc1
InChIKey: HZODIBVAIXKMAU-ORFBVSJDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 566.72, ALogP 1.91, HBA 7, HBD 6, PSA 162.93, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCC(=O)O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
InChIKey: JUNILPPLMPRAMQ-AKQSQHNNSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 601.17, ALogP 2.7, HBA 7, HBD 6, PSA 162.93, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
InChIKey: ZEVITBRWABIHBJ-GSDHBNRESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.77, ALogP 2.27, HBA 6, HBD 6, PSA 153.7, QED 0.14
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc(F)c3)cc21
InChIKey: CHYOXMTWROVBDX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 267.35, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: POQODJWQWWICOY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Human progesterone receptor (hPR) agonist activity in T47D human breast cancer cell line
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.36, ALogP 4.97, HBA 2, HBD 1, PSA 35.82, QED 0.8
Compound (SMILES): C[C@@]1(c2ccc(C(=N)N)cc2)NC(=O)N(CC(=O)NC(CC(=O)O)c2ccccc2)C1=O
InChIKey: BQTUWUXJPAYSPB-XLDIYJRPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human gel filtered platelet aggregation induced by ADP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.46, ALogP 1.07, HBA 5, HBD 5, PSA 165.68, QED 0.24
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cn2ccnc2)c1
InChIKey: KIDWBDAXUAZZFC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 447.94, ALogP 3.12, HBA 5, HBD 2, PSA 101.29, QED 0.5
Compound (SMILES): O=C(NNC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: IPWKDRARRODXMU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 316.36, ALogP 3.43, HBA 2, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)NCc1ccc(O)c(O)c1
InChIKey: LXUWTRYNMMUYGZ-GFCCVEGCSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of binding to p56 Lck tyrosine kinase SH2 domain
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 376.37, ALogP 1.09, HBA 7, HBD 6, PSA 148.35, QED 0.33
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: PDEIPQPDODOWPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: In vitro antagonist activity against human progesterone receptor isoform B(hPR-B) in mammalian(CV-1) cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.37, ALogP 4.83, HBA 2, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: PLPNZJVLQVYLAH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 261.37, ALogP 2.46, HBA 4, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)Nc1ccccc1C1CC1)C(c1ccccc1)c1ccccc1
InChIKey: SAVFZQZSNVYHQD-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1028.2
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NC1Cc2ccccc2C1)C(c1ccccc1)c1ccccc1
InChIKey: LQNYMEUBMGCKCU-HWEVAMLISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1028.19
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIKey: LQAQLNCKFMWKPW-VUKWIJDPSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1022.23
Compound (SMILES): CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
InChIKey: YEQAIABTGKYTAZ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.51, ALogP 2.74, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(COCCOCCOC)cc3)cncc2s1
InChIKey: RUTWUYYXKRJIPS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.5, ALogP 3.63, HBA 7, HBD 1, PSA 78.91, QED 0.48
Compound (SMILES): COCCOCCOCc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: XLTDZXPZKLZLBS-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.47, ALogP 3.37, HBA 7, HBD 1, PSA 92.9, QED 0.49
Compound (SMILES): CN(c1ccccc1)c1ncnc2ccccc12
InChIKey: VCLXUEIYTZFLMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation by Epidermal growth factor receptor enzyme isolated from A431 cells.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 235.29, ALogP 3.4, HBA 3, HBD 0, PSA 29.02, QED 0.68
Compound (SMILES): c1ccc(CCNc2ncnc3ccccc23)cc1
InChIKey: YKOSADJQCBRMRR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 249.32, ALogP 3.28, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C3CCCC3)N(C)C)c2=O)c1F
InChIKey: QOJKFMVAFGKHPM-HSZRJFAPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 515.58, ALogP 4.58, HBA 6, HBD 0, PSA 56.47, QED 0.44
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCc3cccc(CN)c3)o1)C(C)(C)CCC2(C)C
InChIKey: IITMTTOUZXSGIP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human gonadotropin-releasing hormone receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 444.62, ALogP 5.92, HBA 3, HBD 2, PSA 68.26, QED 0.5
Compound (SMILES): CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
InChIKey: YKHIXAGPCBUIAJ-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 434.53, ALogP 3.13, HBA 6, HBD 2, PSA 110.8, QED 0.36
Compound (SMILES): CCCCCCOc1nccnc1[C@H]1CN2CCCC1C2
InChIKey: UNWLHKNSDBYWHQ-LOACHALJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1[C@@H]1CN2CCCC1C2
InChIKey: UNWLHKNSDBYWHQ-YSSOQSIOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCCN(C)C1
InChIKey: TUMPMMHAUWRONL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 289.42, ALogP 3.54, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCCC1(CCC)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1
InChIKey: JCVCIRVPONCYLK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease in tandem assay.
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 487.62, ALogP 4.81, HBA 7, HBD 2, PSA 110.52, QED 0.5
Compound (SMILES): c1cc2cc(c1)C[n+]1ccc(c3ccccc31)NCc1ccc(cc1)CNc1cc[n+](c3ccccc13)C2
InChIKey: HZWVJPDDZQOYGA-QUTRQNJUSA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 494.64, ALogP 6.2, HBA 2, HBD 2, PSA 31.82, QED 0.25
Compound (SMILES): Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N3CCC4(CC3)OCCO4)cc2)n1C
InChIKey: RICJMQPMDYTFRX-QWLKJFPMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 515.59, ALogP 1.5, HBA 8, HBD 3, PSA 146.31, QED 0.39
Compound (SMILES): C=C[C@@]1(C)CC=C2C(CCC3[C@](C)(C(=O)NN)CCC[C@@]23C)C1
InChIKey: AURNZDRKZMLHPN-BDAJPOSXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against Prostaglandin G/H synthase 2 from sheep placental cotyledons
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 316.49, ALogP 4.11, HBA 2, HBD 2, PSA 55.12, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C3CCCCC3)N(C)C)c2=O)c1F
InChIKey: ABKCSLALYYXMKC-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 529.6, ALogP 4.97, HBA 6, HBD 0, PSA 56.47, QED 0.41
Compound (SMILES): Cc1ccccc1C(=O)N1CCC(N2CCC(C3(c4ccc(S(=O)(=O)c5ccc6c(c5)OCO6)cc4)OCCO3)CC2)CC1
InChIKey: BUCSERUOVJCXTC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 618.75, ALogP 4.77, HBA 8, HBD 0, PSA 94.61, QED 0.39
Compound (SMILES): O=C(O)C(=O)c1cn(Cc2ccccc2)c2cc(-c3ccccc3)ccc12
InChIKey: LXTXGDUTNYMZEC-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibition of human plasminogen activator inhibitor-1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.39, ALogP 4.62, HBA 3, HBD 1, PSA 59.3, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccccc6N)CC5)CC4)OCCO3)cc2)cc1
InChIKey: CRBMSEWZNVIOAU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 605.76, ALogP 4.33, HBA 8, HBD 1, PSA 111.4, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6c(Cl)cccc6Cl)CC5)CC4)OCCO3)cc2)cc1
InChIKey: RXONMKSWCPADSS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity towards Muscarinic acetylcholine receptor M2
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 659.63, ALogP 6.05, HBA 7, HBD 0, PSA 85.38, QED 0.31
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C3CCCC3)N(C)C)c2=O)c1F
InChIKey: QOJKFMVAFGKHPM-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 515.58, ALogP 4.58, HBA 6, HBD 0, PSA 56.47, QED 0.44
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cnc(N2CCN(C3CCNCC3)CC2)s1
InChIKey: HWPUQFFXBNMTKS-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 522.65, ALogP 0.18, HBA 9, HBD 4, PSA 143.97, QED 0.36
Compound (SMILES): O=C(CCCC1CCNCC1)NCC(=O)N[C@H](CCc1c[nH]c2ccccc12)C(=O)O
InChIKey: WDRKDCBKBCRZSK-HXUWFJFHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation in platelet rich plasma (PRP)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.53, ALogP 1.96, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): CO/N=C/c1ccc(O)c(O)c1
InChIKey: QKIMWRSLZXAMIW-WEVVVXLNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src tyrosine kinase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 167.16, ALogP 1.08, HBA 4, HBD 2, PSA 62.05, QED 0.39
Compound (SMILES): CCCCCCOc1nccnc1C1=CCCCNC1
InChIKey: AJSWSVJGFNDUGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 275.4, ALogP 3.2, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VVKYIUFJEDANQO-VJANTYMQSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQD2
Assay: Binding affinity for NPPF receptor in rat spinal cord membranes using the radioligand [125I]-[Tyr1]NPFF
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 545.65, ALogP -2.76, HBA 7, HBD 8, PSA 249.91, QED 0.06
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CCC(=O)O)Cc2nnnn2-3)cc1
InChIKey: SXAVWARGHMNBCH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 434.42, ALogP 0.63, HBA 8, HBD 4, PSA 180.18, QED 0.32
Compound (SMILES): CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VLHHFIURJMMQSU-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: FIHZVQIBDOOOHL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]OXO-M as the radioligand.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 275.4, ALogP 2.85, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: QEMMYKBLSDOLQV-FEENBBHLSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 426.61, ALogP 5.45, HBA 2, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): CN(C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O)C(C)(C)C
InChIKey: LDYQURJWCGZMCC-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Evaluated for the binding affinity at kappa receptor
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 370.54, ALogP 3.86, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](Cc3ccccc3)N(C)C)c2=O)c1F
InChIKey: AMCFOVGLNPCZBV-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.58, ALogP 4.63, HBA 6, HBD 0, PSA 56.47, QED 0.31
Compound (SMILES): CNC(=O)c1cc2c(Oc3ccc(-c4cccs4)cc3)cncc2s1
InChIKey: ZTSYXRFUSHSYMD-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 366.47, ALogP 5.18, HBA 5, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: HTOZHWWXFWCYGA-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 327.37, ALogP 3.15, HBA 5, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): CCOC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1
InChIKey: PLJNYURYMQTAIF-UHFFFAOYSA-N
Target: E-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16581
Assay: Inhibition of selectin E in human endothelial cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.38, ALogP 3.36, HBA 6, HBD 1, PSA 91.51, QED 0.72
Compound (SMILES): O=[N+]([O-])c1cccc2ncnc(Nc3cccc(Br)c3)c12
InChIKey: CFLDNHCFXUEPKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 345.16, ALogP 4.04, HBA 5, HBD 1, PSA 80.95, QED 0.57