lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)N=O
InChIKey: UMFJAHHVKNCGLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 74.08, ALogP 0.23, HBA 2, HBD 0, PSA 32.67, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccc3ccccc3c2)CN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KKFXZNIYCULVFE-IREUDWJKSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 649.83, ALogP 4.96, HBA 6, HBD 4, PSA 111.13, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: VYIHZJSZTPZPBS-FQDCFPPQSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 521.7, ALogP 3.14, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(N)c3c2OCCO3)CC1
InChIKey: FCKKCDRMGKXQDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from 5HT4 receptor in guinea pig striatal membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.34, ALogP 3.31, HBA 6, HBD 1, PSA 74.02, QED 0.39
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCOCC2)C[C@@H]1Cc1ccccc1
InChIKey: SFZSFNOTTPWXJH-QAXKFHDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 582.74, ALogP 4.01, HBA 5, HBD 3, PSA 99.1, QED 0.34
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)C2(CCN(Cc3ccccc3)CC2)C[C@@H]1Cc1ccccc1
InChIKey: JQIJNYFNVGXAFQ-WQHHGGELSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 671.88, ALogP 5.5, HBA 5, HBD 3, PSA 93.11, QED 0.19
Compound (SMILES): NC(C(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1C(=O)[C@@H](Cc2ccccc2)C[C@@H]1Cc1ccccc1)[C@H]1c2ccccc2C[C@H]1O
InChIKey: HXBNHPYCJRDCHY-XQNOHFPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was tested for its inhibition against HIV-1 protease
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 616.8, ALogP 4.9, HBA 5, HBD 3, PSA 103.86, QED 0.2
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3
InChIKey: OFUDZKKOKPGXOH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UMJZICCVSZNIFJ-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist at cloned mammalian Melanocortin 1 receptor in frog (Rana pipiens) skin assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1042.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-MYJAXEPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for antagonist activity at cloned mammalian MC1 receptor in frog (Rana pipiens) skin assay
Measurement: Kd < 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 1074.26
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WKIMWNKNDQXNCK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 298.34, ALogP 1.67, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: KDRBETXPMDUKMX-YYVFICMVSA-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 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 507.68, ALogP 2.75, HBA 5, HBD 4, PSA 101.9, QED 0.42
Compound (SMILES): O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1Cc1ccccc1
InChIKey: LUOVKNHWLXFGAD-FCJVTMLMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration needed to inhibit HIV- protease activity by 50%.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 572.72, ALogP 4.53, HBA 6, HBD 2, PSA 93.06, QED 0.29
Compound (SMILES): Nc1cccc(CO[C@@H]2[C@H](O)[C@@H](O)[C@@H](OCc3cccc(N)c3)[C@@H](Cc3ccccc3)S(=O)(=O)[C@@H]2Cc2ccccc2)c1
InChIKey: JFKIHXVQWVFSNI-FCJVTMLMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration needed to inhibit HIV- protease activity by 50%.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.75, ALogP 3.69, HBA 8, HBD 4, PSA 145.1, QED 0.2
Compound (SMILES): CC1=C(CCOC(=O)C2=CC2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCOC(=O)C1=CC1)c3C
InChIKey: BVEOSMIZFYTGKJ-YAUQGLDISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 730.82, ALogP 7.35, HBA 8, HBD 4, PSA 184.56, QED 0.12
Compound (SMILES): CC1=C(C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)=C3C
InChIKey: HJPJSEJRKLZTII-YFTOVEINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in 5%DMSO
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1219.41
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CC(C)C)CC(C)C
InChIKey: GKUBRYOBSCUXLB-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 285.43, ALogP 3.93, HBA 3, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C(C)C)C(C)C
InChIKey: IMEIARLUCDAOEN-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 257.37, ALogP 3.15, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CCC)CCC
InChIKey: YOKPGKPDADPYSG-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 257.37, ALogP 3.44, HBA 3, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N1
InChIKey: VBQUWIWZYQXBPT-WOZUAGRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for moderate potency against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 572.71, ALogP -0.75, HBA 8, HBD 6, PSA 185.51, QED 0.23
Compound (SMILES): c1ccc2c(Cn3ccnc3)c[nH]c2c1
InChIKey: FRADTKAUXQUOIJ-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 = 8689.6 nM (pChEMBL 5.059999942779541)
Descriptors: MW 197.24, ALogP 2.41, HBA 2, HBD 1, PSA 33.61, QED 0.67
Compound (SMILES): O=C(O)CCn1c(C2CC2)c(Cn2ccnc2)c2ccccc21
InChIKey: ZSVVMGSKXAVCTQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 309.37, ALogP 3.24, HBA 4, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for antagonist activity at cloned mammalian MC1 receptor in frog (Rana pipiens) skin assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1150.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XKNNYYXDOBIKRE-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Evaluated for agonist at cloned mammalian Melanocortin 1 receptor in frog (Rana pipiens) skin assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1058.64
Compound (SMILES): O=C(NO)C(CCc1ccccc1)C(=O)NCCCc1ccccc1
InChIKey: XKSDROXJWZNHOT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.42, ALogP 2.49, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: NTDIUCAPLIESFB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.31, ALogP 0.21, HBA 4, HBD 2, PSA 78.87, QED 0.47
Compound (SMILES): CCOC(=O)C(C(=O)NO)c1ccccc1
InChIKey: GAGZCJQIQJEPOK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 223.23, ALogP 0.84, HBA 4, HBD 2, PSA 75.63, QED 0.34
Compound (SMILES): Cn1cnc2c1C1=NCCN1C(=O)N2Cc1ccccc1
InChIKey: DJCMIWPVOGLFDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 281.32, ALogP 1.62, HBA 4, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(F)cc2)cc(Cc2cccnc2)c1
InChIKey: KLQPDNUPUFPWKN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 442.51, ALogP 3.35, HBA 4, HBD 2, PSA 96.36, QED 0.5
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(NC(=O)C2CSC(c3cccnc3)N2)cc1)c1cccnc1
InChIKey: LWTNPEWHYKLUGO-MHTZHOPKSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.65, ALogP 4.32, HBA 9, HBD 2, PSA 114.8, QED 0.15
Compound (SMILES): Cc1c(CN(C=O)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: SNJHJFBATIFPBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.24, ALogP 2.97, HBA 6, HBD 2, PSA 111.02, QED 0.68
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(Cl)ccc21
InChIKey: GXEFPEQGJAGVKU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 303.75, ALogP 3.01, HBA 4, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: DFMFLMIHIUQRSX-DOOLGMOCSA-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 663.84, ALogP 2.06, HBA 8, HBD 4, PSA 152.17, QED 0.24
Compound (SMILES): COC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: SRIVMBLSTKPNMK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 317.34, ALogP 3.91, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIKey: PGDWEEZRRKJANX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 380.83, ALogP 5.05, HBA 4, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): CCCS(=O)(=O)NCCc1cc(CCC(=O)O)cc(Cc2cccnc2)c1
InChIKey: NEWMAOXVMHXXRT-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 390.51, ALogP 2.56, HBA 4, HBD 2, PSA 96.36, QED 0.61
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(NC(=O)C2CSC(c3cccnc3)N2)c1
InChIKey: SKHNUTGZUANNCI-MKFPQRGTSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 533.65, ALogP 4.32, HBA 9, HBD 2, PSA 114.8, QED 0.15
Compound (SMILES): Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CIURVVJJFVTBEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.68, ALogP 3.62, HBA 6, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): O=S1(=O)[C@H](Cc2ccccc2)[C@H](OCc2cncs2)[C@H](O)[C@@H](O)[C@@H](OCc2cncs2)[C@H]1Cc1ccccc1
InChIKey: XLBGSVYCWSFTSF-NIVXRMQLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Concentration needed to inhibit HIV- protease activity by 50%.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 586.76, ALogP 3.44, HBA 10, HBD 2, PSA 118.84, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: FLRZFWPQWRGGNA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 299.33, ALogP 2.37, HBA 5, HBD 1, PSA 69.28, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: VYUHFQSTEVDLCB-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: SWCVUCGNOPVPNZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 311.39, ALogP 3.48, HBA 4, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: OYFYHWCPIXGZGF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 269.3, ALogP 2.36, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@H](C(=O)NCc1ccc(C(=O)O)cc1)C(C)C
InChIKey: FKNXHXGMMAGECH-CNKJTFKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 828.02, ALogP 3.57, HBA 8, HBD 8, PSA 223.26, QED 0.07
Compound (SMILES): CN1C(=O)N2CCN=C2c2c1ncn2C
InChIKey: QBOINHXJZDXIDE-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 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 205.22, ALogP 0.05, HBA 4, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(CC(=O)O)C(=O)NCc1ccccc1
InChIKey: JXOYCIWPPBHZCO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 379.41, ALogP 0.43, HBA 5, HBD 5, PSA 144.83, QED 0.23
Compound (SMILES): CCCCCCCCNC(=O)C(CC(C)C)C(=O)NO
InChIKey: QAPOPAUODGASKO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.42, ALogP 2.63, HBA 3, HBD 3, PSA 78.43, QED 0.24
Compound (SMILES): Clc1ccc2[nH]cc(Cn3ccnc3)c2c1
InChIKey: BLSSXMWVGCDEAU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 231.69, ALogP 3.07, HBA 2, HBD 1, PSA 33.61, QED 0.72
Compound (SMILES): CN1C(=O)N2CCCCC/N=C\2c2c1ncn2C
InChIKey: ZHCNOZKIWSHGQW-QBFSEMIESA-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 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 247.3, ALogP 1.22, HBA 4, HBD 0, PSA 53.73, QED 0.69
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
InChIKey: FBBBXZWXQIKLII-WQZCAYQQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 736.3, ALogP 7.3, HBA 11, HBD 0, PSA 124.16, QED 0.06
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(C(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)c1
InChIKey: GSSUDQZKNLRYQT-WQZCAYQQSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 736.3, ALogP 7.3, HBA 11, HBD 0, PSA 124.16, QED 0.06
Compound (SMILES): CSc1ccccc1NCc1c[nH]cn1
InChIKey: HHQOMPROOBMQGY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 219.31, ALogP 2.74, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CC1CN=C2c3c(ncn3C)N(C)C(=O)N21
InChIKey: HKISLJPSAZWGQZ-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 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): Cc1nc(S(=O)(=O)N2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)NC3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)c(C)s1
InChIKey: AZMMWXVEVKAJAZ-ROFASSETSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 697.92, ALogP 2.73, HBA 9, HBD 4, PSA 152.17, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc3cccnc23)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: VBXNXLBIEHWXSR-WLCBOCNOSA-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 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 713.9, ALogP 3.21, HBA 8, HBD 4, PSA 152.17, QED 0.19
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HFHIDKQMGIGARX-ATXIYDNESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Oc2cccnc2)c1
InChIKey: HWVYQQTUUJCMIV-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 460.94, ALogP 4.07, HBA 5, HBD 2, PSA 105.59, QED 0.47
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Oc2cccnc2)c1
InChIKey: YGFCJXBEWFGZOY-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 426.49, ALogP 3.41, HBA 5, HBD 2, PSA 105.59, QED 0.51
Compound (SMILES): O=C(O)CCc1cc(CCNS(=O)(=O)c2ccccc2)cc(Cc2cccnc2)c1
InChIKey: ITVKVHZSOCJLEY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against human platelet microsome Thromboxane synthase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 424.52, ALogP 3.21, HBA 4, HBD 2, PSA 96.36, QED 0.52
Compound (SMILES): CCC1CN2C(=O)N(C)c3[nH]c(-c4ccccc4)nc3C2=N1
InChIKey: RGDHRCXUMURWBJ-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 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCN1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)NC2c3ccccc3C[C@H]2O)[C@H](C(=O)NC(C)(C)C)C1
InChIKey: OSKPZNREYUWPKK-HYBCLQAHSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 550.74, ALogP 2.29, HBA 6, HBD 4, PSA 105.14, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(CCOCc2ccccc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: RREBGKCKEYMFSB-PWAWTNDDSA-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 = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 656.87, ALogP 3.49, HBA 7, HBD 4, PSA 114.37, QED 0.2
Compound (SMILES): CCC1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1
InChIKey: CJKUBRUCGUVLII-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 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards 5-hydroxytryptamine 6 receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN1C(=O)N2CCCN=C2c2c1nc(Cl)n2C
InChIKey: VOOZYTJYQJKHRZ-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 253.69, ALogP 1.1, HBA 4, HBD 0, PSA 53.73, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O
InChIKey: QNYOMFIXQBUJMC-CHLMOITFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 530.07, ALogP 2.83, HBA 5, HBD 4, PSA 118.97, QED 0.41
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)NCc2cccc(/C(=N\OCCCCC(=O)O)c3cccnc3)c2)cc1
InChIKey: BHNOWJODAWOJQZ-BQNXFWFHSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 612.71, ALogP 4.69, HBA 9, HBD 2, PSA 148.66, QED 0.1
Compound (SMILES): COc1cc(NCC2CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: CIGWTUUVUZUHOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 3700 nM (pChEMBL 5.432000160217285)
Descriptors: MW 374.45, ALogP 1.92, HBA 9, HBD 4, PSA 129.57, QED 0.6
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: GJUWHLSSVGPWOZ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase (rlDHFR)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 481.47, ALogP 1.59, HBA 9, HBD 5, PSA 207.82, QED 0.26
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WNHAUPDSBGEACT-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit recombinant human dihydrofolate reductase.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 469.41, ALogP -0.01, HBA 11, HBD 5, PSA 233.6, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: ZNUDIEOBFLPDJF-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit recombinant human dihydrofolate reductase.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 467.44, ALogP 1.2, HBA 9, HBD 5, PSA 207.82, QED 0.28
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)c2cc3ccccc3oc2=O)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: WVOSVUDMDYDQMC-KMCBLFQRSA-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 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 694.83, ALogP 3.22, HBA 8, HBD 4, PSA 152.42, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CNCCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: MKMGKCALCCOODL-YYVFICMVSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 522.69, ALogP 1.56, HBA 6, HBD 5, PSA 113.93, QED 0.34
Compound (SMILES): COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1ccccc1)c1cccnc1
InChIKey: MXKKRBZHGZCYCV-VZCXRCSSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.4, ALogP 3.58, HBA 5, HBD 0, PSA 60.78, QED 0.31
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)CCC(F)(F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: OSPJYMBDVXXDAL-QBQOXQPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Vitamin D3 receptor-mediated transcriptional potency in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 512.7, ALogP 6.27, HBA 4, HBD 2, PSA 74.6, QED 0.41
Compound (SMILES): Nc1nnc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl
InChIKey: AYSYJODTJVPFIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 384.87, ALogP 5.54, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GPZFXSWMDFBRGS-MJRJWQSSSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.33, ALogP 1.33, HBA 6, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: ZNUDIEOBFLPDJF-MRXNPFEDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase (rlDHFR)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 467.44, ALogP 1.2, HBA 9, HBD 5, PSA 207.82, QED 0.28
Compound (SMILES): CCC1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIKey: NXKQJTIEWHWYMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for the inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.93, ALogP 3.14, HBA 6, HBD 0, PSA 45.78, QED 0.64
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: MDWBNTHXCKLFDO-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YVZIBNGIENXYSE-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 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: OLEQDDGYTJTQBS-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 412.3, ALogP 3.89, HBA 5, HBD 1, PSA 87.21, QED 0.69
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)NCCc1ccccc1Cl)C(c1ccccc1)c1ccccc1
InChIKey: ZEQISCWXSBUQIT-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1050.63
Compound (SMILES): CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NRIVSUPNDJUWHY-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503, ALogP 3.84, HBA 6, HBD 2, PSA 110.8, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NQTCNKWSPHAXMS-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.57, ALogP 2.7, HBA 7, HBD 2, PSA 110.8, QED 0.35
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
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)NCCCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: RBSBNDWTINCGLA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1030.21
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccc(Cl)c2Cl)cc1
InChIKey: DRWRPFLWKLAFLL-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.7, ALogP 4.9, HBA 4, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): CCC(C1=C(O)OC(CCc2ccccc2)(CCc2ccccc2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: ZIPRCBSHTYXVAH-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 599.75, ALogP 6.48, HBA 7, HBD 2, PSA 110.52, QED 0.19
Compound (SMILES): Cc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: YDUPYYYSVNHBLL-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.28, ALogP 4.56, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1C
InChIKey: PWDIVSKRUYJJTH-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 376.87, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: TYOPHOWLIWUDSN-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 376.87, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: SJJVIJKGAXQXSH-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 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: YJBWLNFJXTYWKI-XOSLRORVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 738.92, ALogP 4.24, HBA 8, HBD 7, PSA 203.39, QED 0.12
Compound (SMILES): CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: SJEIIHOXPXOSSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 331.37, ALogP 4.57, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(C#N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: IZRHUCNGDZLGAW-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 446.64, ALogP 6.59, HBA 3, HBD 1, PSA 66.03, QED 0.56
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: MAYPPTYEEGIGNJ-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1016.18
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ROZBXXFOBQMJQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 346.39, ALogP 4.39, HBA 4, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CC(C)COC(=O)NC(CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CS)C(=O)NCCc1ccccc1C(=O)O
InChIKey: CQVSAVCRPRFIPA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 610.73, ALogP 1.6, HBA 8, HBD 7, PSA 200.23, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)Cc1ccc(C(=N)N)cc1)C(=O)O
InChIKey: SNVBUMRNXKMZON-GUYCJALGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.46, ALogP -1.19, HBA 6, HBD 7, PSA 211.77, QED 0.15
Compound (SMILES): CC1CN(c2cccc(Cl)c2)CCN1CCCn1nc2ccccn2c1=O
InChIKey: ORJUEHXQOBCAKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for the inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 385.9, ALogP 2.75, HBA 6, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): CC(CCn1nc2ccccn2c1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: KNYIQWUXTSJAQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Compound was tested for the inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.9, ALogP 2.75, HBA 6, HBD 0, PSA 45.78, QED 0.68
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NC(CO)C(=O)NCc1ccccc1
InChIKey: MKISCPLAOHQXKV-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 351.4, ALogP -0.05, HBA 5, HBD 5, PSA 127.76, QED 0.24
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: DUPMTWWDEZKFAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 388.47, ALogP 5.48, HBA 4, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): Cc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3O2)cc1
InChIKey: KVEJUNNTLYYMDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.41, ALogP 4.7, HBA 4, HBD 0, PSA 43.7, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[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: LUIVPHJNMUTNHC-JMNYKWSOSA-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1111.32
Compound (SMILES): CCC1=C(OC(C)=O)c2cccn2-c2ccccc2O1
InChIKey: NZIUNBSSVZWWDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 269.3, ALogP 3.51, HBA 4, HBD 0, PSA 40.46, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2nnc(N)c(-c3ccc(C)cc3)c21
InChIKey: QPTZKKAPBGTWMB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.38, ALogP 4.16, HBA 4, HBD 1, PSA 56.73, QED 0.6
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ZLLBRSQVPPSYMP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 374.44, ALogP 5.17, HBA 4, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)c(Cl)c1
InChIKey: OAZXWBLENZSFCH-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 659.2, ALogP 2.35, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): COC(=O)c1ccc(CCNC(=O)C(CS)NC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)OCC(C)C)cc1
InChIKey: WFXOVJQDDKQOGV-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 624.76, ALogP 1.69, HBA 9, HBD 6, PSA 189.23, QED 0.1
Compound (SMILES): O=C[C@@H](NC(=O)CCCCCNS(=O)(=O)c1ccc(O)c(C(=O)O)c1)C(=O)O
InChIKey: CZTPKEOODCBDFQ-GFCCVEGCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Binding affinity against Caspase-3
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.41, ALogP -0.3, HBA 7, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): CN(C)c1ccc(-c2c3nc4ccccc4c-3n[nH]c2N)cc1
InChIKey: HPAUYWKNCQDDAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A from rat liver mitochondria
Measurement: IC50 = 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.37, ALogP 3.38, HBA 4, HBD 2, PSA 70.83, QED 0.6