lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cc(F)cc1F
InChIKey: FQTJEZMOBVVNAD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 367.33, ALogP 1.56, HBA 4, HBD 4, PSA 98.91, QED 0.66
Compound (SMILES): COc1cccc(F)c1C(=O)Nc1c[nH]nc1C(=O)NC1CCNCC1
InChIKey: NPPBDFFMJNUJRY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.38, ALogP 1.29, HBA 5, HBD 4, PSA 108.14, QED 0.64
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1Cl
InChIKey: HPCOUXPDYAOAFD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A by radiometric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.8, ALogP 1.94, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CC(CO)N2Cc1[nH]c2ccc(OC)cc2c1CCNC(C)=O
InChIKey: DLZUYPVVZJRYNX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.51, ALogP 2.79, HBA 5, HBD 3, PSA 86.82, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4C[C@H]3CO)c(CCNC(C)=O)c2c1
InChIKey: LAQHBBPRCOKTEM-KRWDZBQOSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 393.49, ALogP 2.78, HBA 4, HBD 3, PSA 77.59, QED 0.58
Compound (SMILES): COc1ccc2[nH]c(CN3c4ccccc4CC3CO)c(CCNC(C)=O)c2c1
InChIKey: LAQHBBPRCOKTEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human melatonin MT1 receptor expressed in CHO cells
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 393.49, ALogP 2.78, HBA 4, HBD 3, PSA 77.59, QED 0.58
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: WEITVBLLGNOHNQ-DZUOILHNSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 585.71, ALogP 1.45, HBA 6, HBD 5, PSA 153.86, QED 0.22
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KRABRQBOUFODOG-KRCBVYEFSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 599.73, ALogP 1.8, HBA 6, HBD 4, PSA 145.07, QED 0.25
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 64.41 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.72, ALogP 2.27, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MUCJBMLSOAIPBH-ORYMTKCHSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 3002 nM (pChEMBL 5.519999980926514)
Descriptors: MW 628.77, ALogP 3.05, HBA 7, HBD 4, PSA 151.06, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: PZNSQIAIDOIARA-AMEOFWRWSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 558.68, ALogP 1.7, HBA 6, HBD 5, PSA 144.99, QED 0.23
Compound (SMILES): Cc1cn(Cc2ccc(C#CCCO)cc2)c(=O)[nH]c1=O
InChIKey: GHOBWEVUPWSUIV-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 284.31, ALogP 0.63, HBA 4, HBD 2, PSA 75.09, QED 0.81
Compound (SMILES): Cc1cn(Cc2ccc(CCCCO)cc2)c(=O)[nH]c1=O
InChIKey: DCEFBAVTYSAPRO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 288.35, ALogP 1.21, HBA 4, HBD 2, PSA 75.09, QED 0.78
Compound (SMILES): O=C(O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: GUIUESFNWCGBNO-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.75, ALogP 1.65, HBA 4, HBD 2, PSA 92.16, QED 0.85
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3ccccc3n12
InChIKey: INSZBXCQGOSLJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.45, ALogP 2.83, HBA 7, HBD 1, PSA 98.36, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: VCYUGUJKIBPHHS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 447.48, ALogP 2.84, HBA 8, HBD 1, PSA 107.59, QED 0.44
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(NS(=O)(=O)c3ccccc3)nc3c([N+](=O)[O-])cccc3n12
InChIKey: MHTPWZSQDNOVJW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 462.45, ALogP 2.74, HBA 9, HBD 1, PSA 141.5, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: SJDSQTGTHUFKHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 355.38, ALogP 1.4, HBA 7, HBD 1, PSA 98.36, QED 0.6
Compound (SMILES): COc1cc(Nc2cncc(-c3cccc(NC(C)=O)c3)c2)cc(OC)c1OC
InChIKey: RFWVAJYFTBJQFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant expressed in SF9 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 393.44, ALogP 4.48, HBA 6, HBD 2, PSA 81.71, QED 0.62
Compound (SMILES): Cc1c(C[C@@H](C)C(=O)NC2=C(C(=O)O)CCCC2)cnn1-c1ccc(O)cc1
InChIKey: TZGGJKMAPZGDSV-CYBMUJFWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 3.09, HBA 5, HBD 3, PSA 104.45, QED 0.71
Compound (SMILES): Cc1csc(N)n1
InChIKey: OUQMXTJYCAJLGO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 114.17, ALogP 1.03, HBA 3, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: UVDYJMKGYKBGSP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.435 nM (pChEMBL 9.359999656677246)
Descriptors: MW 535.78, ALogP 7.56, HBA 5, HBD 2, PSA 53.08, QED 0.18
Compound (SMILES): C=CCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: PHRVGMJSBWTKQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE
Measurement: Ki = 0.0847 nM (pChEMBL 10.069999694824219)
Descriptors: MW 547.79, ALogP 7.72, HBA 5, HBD 2, PSA 53.08, QED 0.13
Compound (SMILES): OCCN(CCCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYCDMZJSIBQLQE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 1.187 nM (pChEMBL 8.930000305175781)
Descriptors: MW 551.78, ALogP 6.53, HBA 6, HBD 3, PSA 73.31, QED 0.16
Compound (SMILES): c1ccc2c(NCCCN3CCN(CCCNc4c5c(nc6ccccc46)CCCC5)CC3)c3c(nc2c1)CCCC3
InChIKey: SBMAHPAASJBGAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 3.223 nM (pChEMBL 8.489999771118164)
Descriptors: MW 562.81, ALogP 6.46, HBA 6, HBD 2, PSA 56.32, QED 0.22
Compound (SMILES): c1cc(CCNc2c3c(nc4ccccc24)CCCC3)cc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: ODQNIVRICPGBHA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 0.924 nM (pChEMBL 9.029999732971191)
Descriptors: MW 526.73, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): c1cc(CCNc2c3c(nc4ccccc24)CCCC3)nc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: HVCRYLOYMWRHDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 1.872 nM (pChEMBL 8.729999542236328)
Descriptors: MW 527.72, ALogP 7.24, HBA 5, HBD 2, PSA 62.73, QED 0.22
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIKey: PAFZDNLBBBZEKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCCC3)OCCC2
InChIKey: PDCVVUDZIAVPTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.23, ALogP 2.99, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCC3)OCCC2
InChIKey: VOQWACFRDPJQQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCC3)OCCC2
InChIKey: WYFSZAHECAHNFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): NCCc1c2c(c(Br)c3c1OCCC3)OCC2
InChIKey: KMZDCEBLJLWKDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 298.18, ALogP 2.21, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3c1OCCC3)OCC2
InChIKey: BDTCKVILHJNNEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 312.21, ALogP 2.6, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): CC(N)Cc1c2c(c(Br)c3ccoc13)OCCC2
InChIKey: OEZJAFWOXYNISY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Agonist activity at rat 5HT2A receptor expressed in mouse NIH3T3 cells assessed as stimulation of inositol phosphate accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 310.19, ALogP 3.41, HBA 3, HBD 1, PSA 48.39, QED 0.92
Compound (SMILES): NC(=O)CCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: CEPQTIJLXHPZLS-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 366.21, ALogP 1.16, HBA 4, HBD 2, PSA 97.95, QED 0.8
Compound (SMILES): NC(=O)CCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: ZABZTMRNFIJNRK-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 321.76, ALogP 1.05, HBA 4, HBD 2, PSA 97.95, QED 0.83
Compound (SMILES): Cc1cn(Cc2ccc(CCCCC(=O)O)cc2)c(=O)[nH]c1=O
InChIKey: LQAAOAOFFCWKBU-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 316.36, ALogP 1.69, HBA 4, HBD 2, PSA 92.16, QED 0.76
Compound (SMILES): O=C(O)CCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: MNMBOFSGYFKNCX-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 381.23, ALogP 2.14, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): CS(=O)(=O)N(c1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12)S(C)(=O)=O
InChIKey: BPGHJNHOHZMYDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.47, ALogP 0.76, HBA 9, HBD 0, PSA 123.71, QED 0.47
Compound (SMILES): O=C(CCc1csc(-c2ccc(O)cc2Cl)n1)Nc1ccccc1C(=O)O
InChIKey: ZCZNZCUMJUQXPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): Brc1ccc(OCCCCn2ccnc2)cc1
InChIKey: NXYDWSHWKLXSEW-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Brc1ccc(OCCCCCCn2ccnc2)cc1
InChIKey: IRYGYHMJDFFKNF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 323.23, ALogP 4.29, HBA 3, HBD 0, PSA 27.05, QED 0.68
Compound (SMILES): c1ccc2c(NCCc3ccc(CCNc4c5c(nc6ccccc46)CCCC5)cc3)c3c(nc2c1)CCCC3
InChIKey: DKBNUKQRQVQZQY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 13.86 nM (pChEMBL 7.860000133514404)
Descriptors: MW 526.73, ALogP 7.85, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Cc1cc(CCNc2c3c(nc4ccccc24)CCCC3)cc(CCNc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: PDVMFDQSGABTJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 540.76, ALogP 8.16, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): c1ccc2c(NCCc3cocc3CCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: UFCRJTDWAAXRMD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 516.69, ALogP 7.44, HBA 5, HBD 2, PSA 62.98, QED 0.22
Compound (SMILES): CNC(=O)CN1CCC(Nc2nccc(-c3cnc4ccccn34)n2)CC1
InChIKey: AJLILYAPRHIFAS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.44, ALogP 1.41, HBA 7, HBD 2, PSA 87.45, QED 0.71
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): Cc1cn(Cc2ccc(CCCCCC(N)=O)cc2)c(=O)[nH]c1=O
InChIKey: MOZTUKMQMWQZTL-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.4, ALogP 1.48, HBA 4, HBD 2, PSA 97.95, QED 0.72
Compound (SMILES): O=C(O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: RQLOSGIEXNOVDH-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis recombinant TMPK
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 395.25, ALogP 2.53, HBA 4, HBD 2, PSA 92.16, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: VIBOPLGOAIYGMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 410.44, ALogP 3.36, HBA 6, HBD 2, PSA 93.32, QED 0.48
Compound (SMILES): COc1ccc(-n2nc3c(NC(=O)NCc4ccccc4)nc4ccccc4n3c2=O)cc1
InChIKey: BZBPDOMOOAFDFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [125I]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4215 nM (pChEMBL 5.380000114440918)
Descriptors: MW 440.46, ALogP 3.36, HBA 7, HBD 2, PSA 102.55, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)Nc1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: ULHVVVYPSQOVIK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.43, ALogP 3.26, HBA 8, HBD 2, PSA 136.46, QED 0.31
Compound (SMILES): O=C(NC(=O)c1ccccc1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: TXXMXNKTAHMIAM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 100.6 nM (pChEMBL 7)
Descriptors: MW 424.42, ALogP 3, HBA 7, HBD 2, PSA 110.39, QED 0.46
Compound (SMILES): Brc1ccccc1OCCCCn1ccnc1
InChIKey: ITQSGIJZBMXRMD-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsomal HO-1 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): Brc1cccc(OCCCCn2ccnc2)c1
InChIKey: QWYZAVYFCGPMDM-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain HO-2 assessed as bilirubin formation after 60 mins by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.18, ALogP 3.5, HBA 3, HBD 0, PSA 27.05, QED 0.76
Compound (SMILES): CN(c1nccc(-c2cnc3ccccn23)n1)C1CCCCC1
InChIKey: HYNNWLVWJXWXFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 307.4, ALogP 3.56, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: RFZOKJQQTZLOBO-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: VTAMJLRZTZEHBO-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: IGIFNSQJPOGUFY-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: BZXPKSLKLWOLEJ-BJUDXGSMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): O=C(O)CCCCCc1ccc(Cn2cc(Cl)c(=O)[nH]c2=O)cc1
InChIKey: LKHRJTDHHBSRDF-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.8, ALogP 2.43, HBA 4, HBD 2, PSA 92.16, QED 0.72
Compound (SMILES): NC(=O)CCCCCc1ccc(Cn2cc(Br)c(=O)[nH]c2=O)cc1
InChIKey: FRJBYYSVHFFYTE-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis TMPK using dTMP substrate and NADH by pyruvate kinase/lactate dehydrogenase coupling system based spectrophotometric assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.27, ALogP 1.94, HBA 4, HBD 2, PSA 97.95, QED 0.67
Compound (SMILES): O=C(Nc1cccc(I)c1)Nc1nc2ccccc2n2c(=O)n(-c3ccccc3)nc12
InChIKey: DVZVMTRMOQLIJQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 522.31, ALogP 4.28, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): O=c1n(-c2ccccc2)nc2c(OCc3ccccc3)nc3ccccc3n12
InChIKey: OJGDXIRWEDPHFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [125I]DPCPX from adenosine A1 receptor in bovine brain membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.4, ALogP 3.61, HBA 6, HBD 0, PSA 61.42, QED 0.49
Compound (SMILES): Cc1nccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: SDQNOFICLCGYFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in baculovirus-infected Sf9 cells assessed as conversion of oxyhemoglobin to methemoglobin by UV spectrophotometer analysis
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 245.24, ALogP 1.98, HBA 5, HBD 0, PSA 78.03, QED 0.47
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2n[nH]c3ccccc23)c1
InChIKey: JIVKWFIJGHPRQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 293.37, ALogP 2.79, HBA 4, HBD 3, PSA 65.63, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: HZWNNIVRFLRAQW-CHQNGUEUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 606.71, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: YTROODQMIJTPAZ-ZLESDFJESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 634.72, ALogP 3.23, HBA 6, HBD 3, PSA 111.21, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: AZIDRLBRXVEARS-BHSUFKTOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 620.7, ALogP 3.18, HBA 6, HBD 3, PSA 111.21, QED 0.3
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cc(OC)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: JDWZGDGLKJPHMC-DNUNIWOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 650.72, ALogP 2.93, HBA 7, HBD 3, PSA 120.44, QED 0.28
Compound (SMILES): COC[C@H]1CCCN1C(=O)c1cncc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: UQRTVLFQCWOQFH-RYTSNQFKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 621.69, ALogP 2.31, HBA 7, HBD 3, PSA 124.1, QED 0.3
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: JCCWMUSWEZOVDK-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 528.6, ALogP 1.61, HBA 5, HBD 3, PSA 101.98, QED 0.44
Compound (SMILES): N=C(N)n1cccn1
InChIKey: UCQFSGCWHRTMGG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 110.12, ALogP -0.38, HBA 3, HBD 2, PSA 67.69, QED 0.35
Compound (SMILES): O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DWVANBHPEPSMOV-LSCFUAHRSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.35, ALogP 0.17, HBA 10, HBD 5, PSA 172.08, QED 0.32
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc4c(O)cc(S(=O)(=O)O)cc4c3)cc2)cc1
InChIKey: ZRLIGKOKBJUIIR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 > 9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 477.5, ALogP 3.88, HBA 6, HBD 5, PSA 158.82, QED 0.22
Compound (SMILES): CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)O)cc2)cc1
InChIKey: NRRCVYNRSGAPOK-ONEGZZNKSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Agonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as LPA-induced intracellular calcium response
Measurement: EC50 > 11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 332.38, ALogP 3.28, HBA 4, HBD 1, PSA 80.67, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1C(=O)O
InChIKey: AEFXZQBYWHGBOY-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 348.27, ALogP 0.54, HBA 5, HBD 5, PSA 170.1, QED 0.44
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: GFHPZBRPASTWHM-CDRMHGCZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 514.57, ALogP 1.57, HBA 5, HBD 3, PSA 101.98, QED 0.45
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: TYJONTNQQYNQAI-RUZOEWKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 542.63, ALogP 2, HBA 5, HBD 3, PSA 101.98, QED 0.4
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: APQJBIJMGKMXAX-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 528.6, ALogP 1.96, HBA 5, HBD 3, PSA 101.98, QED 0.41
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIKey: AOQDELDVXVGZSZ-GQTPQPSSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 570.68, ALogP 2.64, HBA 5, HBD 3, PSA 101.98, QED 0.36
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor expressed in human HEK293 cells
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): COc1cc2nccc(Oc3ccccc3C(=O)c3ccccc3)c2cc1OC
InChIKey: IKWYJDFTNMSTAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 by filter binding assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.42, ALogP 5.28, HBA 5, HBD 0, PSA 57.65, QED 0.42
Compound (SMILES): COc1cc2nccc(Oc3ccc(C)cc3C(=O)c3ccccc3)c2cc1OC.Cl
InChIKey: JPRZHENMGRDGJC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 by filter binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.45, ALogP 5.58, HBA 5, HBD 0, PSA 57.65, QED 0.4
Compound (SMILES): CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C
InChIKey: MVHRCJQCKYPDRL-IIUCQXFBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Pacific electric ray AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4.74 nM (pChEMBL 8.319999694824219)
Descriptors: MW 381.48, ALogP 4.24, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): CCOC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: ZKCCIZZQIDHSIW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: VDYXCGVNXROZOL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 514.63, ALogP 3.02, HBA 6, HBD 1, PSA 76.56, QED 0.47
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: SQEHFDDHHDUNCK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.65, ALogP 3.41, HBA 6, HBD 1, PSA 76.56, QED 0.43
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3)[nH]c2n1
InChIKey: IDPINEYUDSPLGM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.3, ALogP 4.83, HBA 4, HBD 3, PSA 79.62, QED 0.44
Compound (SMILES): COc1ccc(CCc2cc3c(Nc4cccc(Br)c4)nc(N)nc3[nH]2)cc1
InChIKey: DDJCWGVPCKUJIU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 438.33, ALogP 4.84, HBA 5, HBD 3, PSA 88.85, QED 0.4
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccccc3Cl)[nH]c2n1
InChIKey: ZFOINLDOMHQFOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 442.75, ALogP 5.48, HBA 4, HBD 3, PSA 79.62, QED 0.38
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3cccc4ccccc34)[nH]c2n1
InChIKey: QMVUXJFOCASEQU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(CCc3ccc4ccccc4c3)[nH]c2n1
InChIKey: MPXBINGDRCKJQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 expressed in human tumor cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 458.36, ALogP 5.98, HBA 4, HBD 3, PSA 79.62, QED 0.3
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1cccc(NC(=O)/C=C/C(=O)O)c1
InChIKey: SKDIMRRKRVTENP-YDFGWWAZSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 304.26, ALogP 0.85, HBA 4, HBD 4, PSA 132.8, QED 0.58
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1
InChIKey: FTLRWRKPUWMOMS-WGDLNXRISA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at LPA2 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 380.36, ALogP 2.51, HBA 4, HBD 4, PSA 132.8, QED 0.55
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: Ki = 13470 nM (pChEMBL 4.869999885559082)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)[C@@H](CC)C1=O
InChIKey: OWICHBITKWEVMT-UROOZZFMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 556.65, ALogP 2.6, HBA 5, HBD 3, PSA 101.98, QED 0.37
Compound (SMILES): CCCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)[C@@H](Cc2ccccc2)C1=O
InChIKey: GSCMPCDIQRJBIW-ARNVELDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 632.75, ALogP 3.47, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(CC2CC2)C1
InChIKey: YQIIMRFZVGRICH-RUZOEWKHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 540.61, ALogP 1.61, HBA 5, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O)C1CC(=O)N(Cc2ccccc2)C1
InChIKey: UHJGJWDAUJTJOC-WGLJOPIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 576.64, ALogP 2.4, HBA 5, HBD 3, PSA 101.98, QED 0.34
Compound (SMILES): COCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CC1=O
InChIKey: WPKKFQFIRDGIQH-NLFSCDDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.6, ALogP 0.85, HBA 6, HBD 3, PSA 111.21, QED 0.39
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: CKFAWHBPSZAYLS-ZEQRLZLVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.67, ALogP 4.82, HBA 4, HBD 4, PSA 89.78, QED 0.32
Compound (SMILES): O=c1ccc2c([nH]1)CCC[C@@H]2NCCCCCCCCCCCCN[C@H]1CCCc2[nH]c(=O)ccc21
InChIKey: VFFGYPZORQBRNM-UIOOFZCWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 494.72, ALogP 5.6, HBA 4, HBD 4, PSA 89.78, QED 0.24
Compound (SMILES): c1ccc2c(c1)NC1CCCCC1=C2NCCCCCCCCNC1CCNC2CCCCC21
InChIKey: LVRVQELTVCNPQT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat BuChE
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.74, ALogP 6.21, HBA 4, HBD 4, PSA 48.12, QED 0.29
Compound (SMILES): COC(=O)CN1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: CLVNHGRETDEYIG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 572.66, ALogP 2.56, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): COC(=O)C(C)N1C(=O)N(CC(O)CN2CCN(c3ccccc3OC)CC2)C(c2ccccc2)(c2ccccc2)C1=O
InChIKey: UYVXBQGHGSQVBW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 586.69, ALogP 2.95, HBA 8, HBD 1, PSA 102.86, QED 0.29
Compound (SMILES): CCOc1ccccc1N1CCN(CC(O)CN2C(=O)N(C(C)C(=O)OC)C(=O)C2(c2ccccc2)c2ccccc2)CC1
InChIKey: YVSNFTJWRKZTPD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at adrenergic Alpha-1B receptor in guinea pig spleen
Measurement: Kd = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 600.72, ALogP 3.34, HBA 8, HBD 1, PSA 102.86, QED 0.26
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(CC)C1=O
InChIKey: WAJCBEINSSNAMN-AWMNRUSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.64, ALogP 1.89, HBA 5, HBD 3, PSA 105.22, QED 0.39
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)N(C(C)C)C1=O
InChIKey: IMUGWQKSXKEHDO-MBKURTIGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 571.67, ALogP 2.28, HBA 5, HBD 3, PSA 105.22, QED 0.38
Compound (SMILES): CCCN1CC(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)CN(CCC)C1=O
InChIKey: QJVIDJIKMOAXEF-KCHLEUMXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 585.7, ALogP 2.53, HBA 5, HBD 3, PSA 105.22, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCNC2=O)c1
InChIKey: GDNDXNUOEVYPDM-SDHOMARFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells transfected with human APP cDNA containing Swedish ad London FAD mutant assessed as inhibition of amyloid beta 1-40 production by ELISA
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.62, ALogP 2.33, HBA 5, HBD 4, PSA 110.77, QED 0.36