lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(O)c1
InChIKey: ODHIKTBXCYVAFQ-RMKNXTFCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccc(Br)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GVXCQIISMXZSBM-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125]OXY from mu opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccc(Br)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JEUVXNKUNCWIES-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125]OXY from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 573.44, ALogP 5.06, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CCCC1
InChIKey: SNFNRLLKLGNUTL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.28, ALogP 3.97, HBA 5, HBD 2, PSA 83.56, QED 0.71
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)C1CC1
InChIKey: GVYKLTFFLMMUEN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.17, ALogP 3.33, HBA 4, HBD 2, PSA 83.81, QED 0.76
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3nccs3)c(Br)cc12)C1CC1
InChIKey: OYEBWUJVTCQTJD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.23, ALogP 3.19, HBA 5, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: BELBBZDIHDAJOR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.38, ALogP 3.11, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: GAWJBBKIZMQUCV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 410.45, ALogP 2.61, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: DGJKEVKNNOMMSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 460.46, ALogP 3.49, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: UVHMEKJMMZTAPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.44, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.48
Compound (SMILES): CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GQFFUWUKFFLQEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.34, ALogP 0.95, HBA 6, HBD 2, PSA 101.36, QED 0.75
Compound (SMILES): CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O
InChIKey: JANPYFTYAGTSIN-FYJGNVAPSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.53, ALogP 5.29, HBA 3, HBD 2, PSA 73.12, QED 0.37
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F
InChIKey: ARIOBGGRZJITQX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3 (275 to 632 residues) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by substrate addition by pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: IC50 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): NC(N)=S
InChIKey: UMGDCJDMYOKAJW-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 76.12, ALogP -0.81, HBA 1, HBD 2, PSA 52.04, QED 0.37
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: XQHOPTYJMROILQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 390.45, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: KOYXXLLNCXWUNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 446.43, ALogP 3.25, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cn[nH]c3)nc21
InChIKey: GIKOGMKUAJVTJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 300.32, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1
InChIKey: KGQZGCIVHYLPBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.25, ALogP 0.37, HBA 6, HBD 1, PSA 85.82, QED 0.72
Compound (SMILES): C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: OBYGAPWKTPDTAS-OCAPTIKFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.3, ALogP -2.32, HBA 6, HBD 2, PSA 98.82, QED 0.56
Compound (SMILES): O=C1CC(=O)c2[nH]c3c4[nH]c5c(c4c4cn(Br)cc4c3c2C1)CCC=C5
InChIKey: NFAYQVIGCOLOHH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 >= 12400 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 408.26, ALogP 4.42, HBA 3, HBD 2, PSA 70.65, QED 0.42
Compound (SMILES): O=C1Nc2ccc(I)cc2/C1=C\c1cc(Br)c(O)c(Br)c1
InChIKey: LMXYVLFTZRPNRV-XCVCLJGOSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity against recombinant LC3B (unknown origin) assessed as dissociation constant by small molecule microarray with a scanning oblique-incidence reflectivity difference microscopic analysis
Measurement: Kd = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 520.95, ALogP 5.01, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(CC)c1=O
InChIKey: RBSGLFFQVXTHGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 378.44, ALogP 2.23, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(CC)c1=O
InChIKey: UNAVLTRDQJCVAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.43, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: ZWQWXPDQHDYQPH-XRSDMRJBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 604.96, ALogP 9.97, HBA 4, HBD 2, PSA 46.94, QED 0.18
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21
InChIKey: NUMOUMWZKQANSP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.42, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(CC)c1=O
InChIKey: MVDURWNMLXKWGS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 288.31, ALogP 0.71, HBA 6, HBD 2, PSA 101.36, QED 0.74
Compound (SMILES): CN1CCc2[nH]c(=S)c(C#N)c(-c3cccs3)c2C1
InChIKey: CMRUGDIVOLSBBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.41, ALogP 3.33, HBA 4, HBD 1, PSA 42.82, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
InChIKey: QJKBRWSJWQVKLY-UKTHLTGXSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.74, ALogP 4.31, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O
InChIKey: ACNHBCIZLNNLRS-UBGQALKQSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 12272 nM (pChEMBL 4.909999847412109)
Descriptors: MW 435.56, ALogP 3.96, HBA 4, HBD 3, PSA 82.55, QED 0.63
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc21
InChIKey: DOTYCWXTUKFRHZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.41, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: PCOSLLZEMYSIRZ-XPSQVAKYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 576.91, ALogP 9.19, HBA 4, HBD 2, PSA 46.94, QED 0.21
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: IMWJSGSESWBQFI-LJEWAXOPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 590.94, ALogP 9.58, HBA 4, HBD 2, PSA 46.94, QED 0.19
Compound (SMILES): Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21
InChIKey: MNSIOYQSJGYMQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 376.42, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F
InChIKey: JLOXTZFYJNCPIS-FYWRMAATSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Inhibition of AP1 activity
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 335.35, ALogP 4.23, HBA 4, HBD 2, PSA 75.83, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(N2C(=O)CCC2=O)C(=O)c2ccccc21
InChIKey: GYQSWJNGTWVFOL-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 289.67, ALogP 1.67, HBA 4, HBD 0, PSA 71.52, QED 0.74
Compound (SMILES): C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
InChIKey: GBOGMAARMMDZGR-TYHYBEHESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cc2c([nH]1)CCC(Br)C2
InChIKey: FIFWWQUQNGQSLH-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibition of mouse KDR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.22, ALogP 3.76, HBA 1, HBD 2, PSA 44.89, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cnc[nH]1
InChIKey: VEEGZPWAAPPXRB-YHYXMXQVSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 = 8776 nM (pChEMBL 5.059999942779541)
Descriptors: MW 211.22, ALogP 1.9, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: ZZKZUUMHRSWLQQ-FZNHDDJXSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 562.88, ALogP 8.8, HBA 4, HBD 2, PSA 46.94, QED 0.23
Compound (SMILES): Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
InChIKey: ITHVHASAWMAMQC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 10311.9 nM (pChEMBL 4.989999771118164)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: XFXBGPOUAKCCMC-LQFQNGICSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 548.86, ALogP 8.41, HBA 4, HBD 2, PSA 46.94, QED 0.25
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: SSDNDHADKQNKGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 446.43, ALogP 3.01, HBA 7, HBD 1, PSA 90.5, QED 0.51
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NAJBDLXZHBQZJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 396.43, ALogP 2.13, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1
InChIKey: HLMBXBGDBBCYII-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in Saccharomyces cerevisiae by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.46, ALogP 4.29, HBA 5, HBD 0, PSA 45.51, QED 0.5
Compound (SMILES): COCCCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)c(Cc2ccccc2)n1
InChIKey: HVIKCINYHLGLMN-RUZDIDTESA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.53, ALogP 2.9, HBA 5, HBD 1, PSA 54.82, QED 0.57
Compound (SMILES): CO[C@H]1CN(c2ccc(C#C[C@@]3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)C[C@H]1O
InChIKey: NDEOTZXSBKCQLS-RMTZWNOUSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 433.55, ALogP 1.68, HBA 6, HBD 2, PSA 69.06, QED 0.72
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: VZGOFBLWSLPNDR-VSJLXWSYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 534.83, ALogP 8.02, HBA 4, HBD 2, PSA 46.94, QED 0.27
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: YBOHCXLIWATJCJ-KKLWWLSJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.8, ALogP 7.63, HBA 4, HBD 2, PSA 46.94, QED 0.3
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: MHPWKGIBRFKMRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 378.44, ALogP 1.99, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: LHJFJDSBEAOBSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 446.43, ALogP 3.15, HBA 7, HBD 1, PSA 90.5, QED 0.49
Compound (SMILES): CC(C)Cn1c(=O)c2[nH]c(-c3cn[nH]c3)nc2n(C)c1=O
InChIKey: IQNAJKFHWYEYQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 288.31, ALogP 0.47, HBA 6, HBD 2, PSA 101.36, QED 0.73
Compound (SMILES): CCC1=CC(=N)NCC1
InChIKey: PZWTXXAVOPPTGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 124.19, ALogP 1.29, HBA 1, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: BVZHNRXZWXPJEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.43, ALogP 2.27, HBA 7, HBD 1, PSA 90.5, QED 0.54
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1
InChIKey: CWSKYDZRSSRXQA-DTWKUNHWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1nc2c(ncn2[C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1
InChIKey: VZRURNYATGBLIL-RFZPGFLSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DNA polymerase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 493.16, ALogP -1.08, HBA 13, HBD 6, PSA 267.87, QED 0.24
Compound (SMILES): CNc1ccc2oc(C[C@@H]3OC4(CC[C@@H]3C)O[C@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-HEIZBSEKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: VUIXUTVIIOVVHV-BGBJRWHRSA-N
Target: Cyclin-dependent kinase 5 activator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15078
Assay: Inhibition of Cdk5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 357.35, ALogP 1.9, HBA 6, HBD 4, PSA 128.09, QED 0.27
Compound (SMILES): CCOC(=O)c1ccc(C2=CN3CCC2CC3)cc1
InChIKey: NNXWGBRKIMLHHS-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 257.33, ALogP 2.93, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12
InChIKey: MECHNRXZTMCUDQ-RKHKHRCZSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 396.66, ALogP 7.64, HBA 1, HBD 1, PSA 20.23, QED 0.47
Compound (SMILES): c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
InChIKey: NRAHRUHGPGBWSI-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 227.29, ALogP 3.2, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CCC1(c2cccc(O)c2)CCCCN(CCCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: XNVOHDDYQCZZQX-KWRHIPAJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.78, ALogP 7.24, HBA 4, HBD 2, PSA 46.94, QED 0.33
Compound (SMILES): CCCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JZILCKWTKVDTLU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 378.44, ALogP 2.14, HBA 7, HBD 1, PSA 90.5, QED 0.56
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: QRRZAKFYWBRJNH-ROJLCIKYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 492.75, ALogP 6.85, HBA 4, HBD 2, PSA 46.94, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: BWVLVKYENDCAHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 432.41, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: XRNVNQOSVLRMLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 382.4, ALogP 1.88, HBA 7, HBD 1, PSA 90.5, QED 0.57
Compound (SMILES): Oc1cncc(-c2ccc3cc(O)ccc3c2)c1
InChIKey: RTRRNSMMHNFJIV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): O=C1N=C(NCc2cccs2)S/C1=C/c1ccc2ncccc2c1
InChIKey: XOLMRFUGOINFDQ-MHWRWJLKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 351.46, ALogP 4.06, HBA 5, HBD 1, PSA 54.35, QED 0.72
Compound (SMILES): COC1OC2(CCN(Cc3ccccc3)CC2)c2cnn(-c3ccccc3)c21
InChIKey: FCNXGYVVSPWIJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.04, HBA 5, HBD 0, PSA 39.52, QED 0.69
Compound (SMILES): CCCCN1CCC2(CC1)OC(OC)c1c2cnn1-c1ccccc1
InChIKey: VJKLIZVDVSRNBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 3.64, HBA 5, HBD 0, PSA 39.52, QED 0.83
Compound (SMILES): COc1cc(OC)c(/C=C2\C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-RAXLEYEMSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1cc(-c2csc(Nc3ccc(C(=O)O)c(O)c3)n2)ccc1F
InChIKey: LKZZDHKJFDTYCH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immuno assay at 50 uM
Measurement: IC50 = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 344.37, ALogP 4.41, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: RMHAJXOOJPBLSR-LOYHVIPDSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.69, ALogP 6.07, HBA 4, HBD 2, PSA 46.94, QED 0.52
Compound (SMILES): CC[C@@]1(c2cccc(O)c2)CCCCN(CCCN2CCCC[C@@](CC)(c3cccc(O)c3)C2)C1
InChIKey: SKYWWOFBHWQWFU-FIRIVFDPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 478.72, ALogP 6.46, HBA 4, HBD 2, PSA 46.94, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: GMIZVHIQWGRKGU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 364.41, ALogP 1.75, HBA 7, HBD 1, PSA 90.5, QED 0.58
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O
InChIKey: NQHWKHKLUZDJPK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 418.38, ALogP 2.37, HBA 7, HBD 1, PSA 90.5, QED 0.55
Compound (SMILES): CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
InChIKey: RSQPNXBTPUXMQN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 473.36, ALogP 4.5, HBA 6, HBD 2, PSA 93.03, QED 0.41
Compound (SMILES): Cc1cn([C@H]2CO[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: VOEUYEUXKLNMON-RNFRBKRXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.14, ALogP -0.94, HBA 11, HBD 5, PSA 233.14, QED 0.29
Compound (SMILES): Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 459.59, ALogP 5.34, HBA 5, HBD 0, PSA 37.61, QED 0.4
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(-c3cccnc3)cc2)c1CO
InChIKey: HYYQYYSTJASFGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.44, ALogP 5.53, HBA 6, HBD 2, PSA 83.28, QED 0.35
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: NHFVPOFRVAXYBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.37, ALogP 1.49, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc2n(C)c1=O
InChIKey: JRNVLEAISASUBL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 350.38, ALogP 1.35, HBA 7, HBD 1, PSA 90.5, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R autophosphorylation
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 341.8, ALogP 4.85, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: JCYPECIVGRXBMO-FOCLMDBBSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 225.29, ALogP 4.17, HBA 3, HBD 0, PSA 27.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC
InChIKey: UQCKZDZYCHDCIU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 3.14, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): O=C(O)c1cnn(-c2ccccc2)c1
InChIKey: ZROILLPDIUNLSE-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 188.19, ALogP 1.57, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(/N=N/c3ccccc3)c(O)ccc2c1.[Na+].[Na+]
InChIKey: HSXUHWZMNJHFRV-QIKYXUGXSA-L
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta 40 (unknown origin) aggregation measured for 24 hrs by thioflavin T-based fluorescence spectroscopic analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.41, ALogP 3.45, HBA 7, HBD 3, PSA 153.69, QED 0.44
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 695.06
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 5.22, HBA 5, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Oc1cccc(-c2ccc3ccccc3c2)c1
InChIKey: FQDQJXSIUCYJDC-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental 17beta-HSD2
Measurement: IC50 = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.27, ALogP 4.21, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-BBBLOLIVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-UTLUCORTSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@H]1O[C@@H]([C@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-IVZWLZJFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): C[C@H]1OC[C@@H]([C@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-AEJSXWLSSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)CS1
InChIKey: QHGCBDFMJKJBOZ-LPEHRKFASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 202.34, ALogP 1.7, HBA 2, HBD 0, PSA 9.23, QED 0.6
Compound (SMILES): O=[N+]([O-])C1(Br)COC(c2ccccc2)OC1
InChIKey: MTAMEGDGUHKHET-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of Kv1.4 channel inactivation expressed in xenopus oocytes by voltage clamp assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.1, ALogP 2.1, HBA 4, HBD 0, PSA 61.6, QED 0.36
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BKIACVAZUKISOR-MKMNVTDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]diprenorphine from mouse delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.4, ALogP 4.58, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(F)c4)c3)nc2n(C)c1=O
InChIKey: HDWMDKHMNFXXDV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.35, ALogP 1.01, HBA 7, HBD 1, PSA 90.5, QED 0.59
Compound (SMILES): O[C@@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-KCHLEUMXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 8.63 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): C[C@H]1OC[C@@H]([C@@H]2CCC[N+]2(C)C)O1
InChIKey: UFHGKCOYPFIXDN-GUBZILKMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CC1(C)OCC(Br)([N+](=O)[O-])CO1
InChIKey: JPAOVDVRWCPYCH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Inhibition of Kv1.4 channel inactivation expressed in xenopus oocytes by voltage clamp assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 240.05, ALogP 1.14, HBA 4, HBD 0, PSA 61.6, QED 0.3
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: VPBYZLCHOKSGRX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.87, ALogP 4.62, HBA 6, HBD 2, PSA 94.6, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: VZYBYMUZWCFKQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.48, ALogP 3.9, HBA 9, HBD 1, PSA 116.53, QED 0.35
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cc(-c5ccc(Cl)cc5)on4)c3)nc2n(CC)c1=O
InChIKey: PSHSAHVUUAGSSH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.93, ALogP 3.54, HBA 9, HBD 1, PSA 116.53, QED 0.38
Compound (SMILES): O[C@H](CCN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: GAKAYJNKCDLKCE-HZFUHODCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 444.59, ALogP 5.23, HBA 3, HBD 1, PSA 26.71, QED 0.54
Compound (SMILES): O[C@@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-QKDODKLFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): O[C@H](CN1CCN2C[C@@H]1CC[C@H]2C(c1ccccc1)c1ccccc1)c1ccc(F)cc1
InChIKey: FESQDZTUIIZPPV-GMQQYTKMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake in DAT in rat striatum
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.57, ALogP 4.84, HBA 3, HBD 1, PSA 26.71, QED 0.61
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)OC)[C@@H](C)CC
InChIKey: XGWSRLSPWIEMLQ-YTFOTSKYSA-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 397.47, ALogP -0.03, HBA 6, HBD 2, PSA 117.34, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: FFPHAWVFZQFOJA-JCWFFFCVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) assessed as inhibition constant using Z-RR-AMC as fluorogenic substrate by fluorescence based microplate analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 491.61, ALogP 3.94, HBA 4, HBD 3, PSA 108.13, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(Cl)cc5)no4)c3)nc2n(CC)c1=O
InChIKey: HEHWDTREEVPBPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CPX from human recombinant adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 480.92, ALogP 2.93, HBA 10, HBD 1, PSA 129.42, QED 0.38