lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc4nn[nH]c4c3)c3ccccc3n2)n1
InChIKey: XXWPJNRDUURTHE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-fused p38alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.39, ALogP 4.02, HBA 6, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIKey: VEOASTMCRQMHJT-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 278.4, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): CN1C[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1
InChIKey: RARIGTIXOLFMAK-APWZRJJASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 296.39, ALogP 3.63, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-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 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: AHFWDQSNXFITEU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.5, ALogP 4.54, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIKey: XEUBHDVWPSGZRK-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.47, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CN1C[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PXEWPYFQFZXVIQ-HKUYNNGSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(C#N)cc5)ccc4c3)[C@H]2C1
InChIKey: SVNFUPXRBVBNHU-VWNXMTODSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha methyl histamine from rat cortical membrane histamine H3 receptor
Measurement: Ki = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 353.47, ALogP 4.52, HBA 3, HBD 0, PSA 30.27, QED 0.68
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: RPWGPXSVYLHGRZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 410.52, ALogP 2.91, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 0.1778 nM (pChEMBL 9.75)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: IC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 7 mins
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): [O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIKey: ZHDBTKPXEJDTTQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.32, ALogP 1.75, HBA 4, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: WVNGOVBNOFPUTI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.51, ALogP 2.77, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ATJXEJOSDSEZMI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: DFRSOCIMNLONDQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: YFRHZCQZSUBSEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1102 nM (pChEMBL 5.960000038146973)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)c([125I])c3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: NSEQNLMYAPFUCS-KRTYEUFWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1627.69
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: VABWJEMMIDGNDC-OFMOJSQQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1075.33
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N)CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC2=O)cc1
InChIKey: USUTWRILASMBKB-HNIQDONKSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]LTT-SRIF-28 from human sst4 receptor by autoradiography
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 990.22, ALogP 2.43, HBA 12, HBD 9, PSA 267.18, QED 0.08
Compound (SMILES): Nc1nc(C(=O)NCc2ccccn2)cc(-c2ccco2)n1
InChIKey: BENBHTCDSUCPSQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 295.3, ALogP 1.64, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1.O.O.O.[Cl-]
InChIKey: XQAXGZLFSSPBMK-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@H]2[C@H]1Cc1ccc(O)cc13
InChIKey: HDRKKGULQPRYBL-TUACAJSNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 356.47, ALogP 3.85, HBA 3, HBD 1, PSA 36.36, QED 0.66
Compound (SMILES): COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(O[C@@H]4CCOC4)c2)CS3)c1
InChIKey: FCIZPPJLBOLIRV-MRXNPFEDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 468.54, ALogP 3.5, HBA 10, HBD 0, PSA 89.22, QED 0.52
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-BTYSMDAFSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-UXHICEINSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 10 mM glucose
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
InChIKey: PHEJGIHBLBFCLD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant dihydrofolate reductase
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.47, ALogP 4.43, HBA 5, HBD 2, PSA 71.77, QED 0.57
Compound (SMILES): CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
InChIKey: KPSRODZRAIWAKH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.16, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CC1(CC(=O)N2CCN(C3c4ccccc4NC(=O)c4ccccc43)CC2)CCCC1)C(=O)NCCn1c(=O)n(-c2ccccc2)n(-c2ccccc2)c1=O
InChIKey: RSJAXPUYVJKAAA-JPGJPTAESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 896.07, ALogP 3.49, HBA 11, HBD 6, PSA 221.68, QED 0.05
Compound (SMILES): COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O
InChIKey: WVRDOLPMKOCJRJ-DENIHFKCSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]2c2cc(O)c(O)c(O)c2)cc1O
InChIKey: BMJHAAZDURGGSC-CTNGQTDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in Escherichia coli by fluorogenic peptide cleavage assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 472.4, ALogP 2.54, HBA 11, HBD 7, PSA 186.37, QED 0.22
Compound (SMILES): Cc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: LTGBWAXSDFOJNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of human JNK2alpha2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.33, ALogP 3.39, HBA 3, HBD 1, PSA 70.03, QED 0.45
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2CC(=O)O)c1Cl
InChIKey: GZRAEWKMFPWXNW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.18, ALogP 4.67, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UVERBUNNCOKGNZ-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to CM5 chip immobilized full-length wild-type SARS-CoV-2 papain-like protease (1564 to 1878 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 90 secs by SPR analysis
Measurement: Kd = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 304.39, ALogP 4.22, HBA 2, HBD 2, PSA 55.12, QED 0.71
Compound (SMILES): Cn1cc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)nn1
InChIKey: RQDRWTLKQRNDSG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): Cc1noc(C2CCN(C(=O)NC3CC3c3ccccc3)CC2)n1
InChIKey: QTDLNCWVZXZPRJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 2.82, HBA 4, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ncccn3)no2)CC1
InChIKey: DIYUAKHOKKCOEE-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.45, ALogP 2.97, HBA 6, HBD 1, PSA 97.04, QED 0.74
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1
InChIKey: YZQWPJWDFKAQSN-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: UTKYXGXWEJOOHR-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 355.83, ALogP 2.63, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)ncn34)CC2)cc1
InChIKey: FDBKWBKBMRKPJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 351.45, ALogP 2.68, HBA 6, HBD 0, PSA 45.9, QED 0.72
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cccc2ccccc12
InChIKey: NZBNSOUKYOEUFA-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.86, ALogP 3.47, HBA 3, HBD 2, PSA 81.99, QED 0.63
Compound (SMILES): Cc1cccc(C[C@H](NC(=O)c2cc(C(C)(C)C)nn2C)C(=O)NCC#N)c1
InChIKey: UJBBWPQMJVUYPP-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 381.48, ALogP 2.01, HBA 5, HBD 2, PSA 99.81, QED 0.75
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)cc4)CC3)n2c(C)n1
InChIKey: AQHZNVAMLJSYRQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 369.9, ALogP 3.63, HBA 5, HBD 0, PSA 36.67, QED 0.71
Compound (SMILES): N[C@H]1Cn2c(nc3ccncc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DLWUSMZQUNJKSP-OIYPRRECSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1
InChIKey: XEFAKHLQYOJTSO-SJORKVTESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.46, ALogP 2.76, HBA 5, HBD 1, PSA 86.25, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1nccc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: CFVLTHWWHSQOCF-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 461.41, ALogP 3.28, HBA 5, HBD 2, PSA 84.14, QED 0.49
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CC1(F)F)Cc1cc(F)c(F)cc1F
InChIKey: BPYBIFFHCOQDPW-OJRHAOMCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 419.39, ALogP 2.13, HBA 3, HBD 2, PSA 75.43, QED 0.53
Compound (SMILES): N[C@H]1Cn2c(nc3ccccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: OUCFPSOEIIVRIL-LOSLGVLSSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.31, ALogP 3.12, HBA 3, HBD 1, PSA 43.84, QED 0.7
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: SLIQHNSLSSDALW-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): O=C(CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1)c1ccccc1
InChIKey: XZTIPEJXNTWQCR-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.47, ALogP 4.64, HBA 7, HBD 0, PSA 66.24, QED 0.34
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C(C)(C)C
InChIKey: LJFJRWMOMVPQNG-CABCVRRESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 413.48, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.73
Compound (SMILES): O=C(C=C1CCN(C(=O)c2ccccc2O)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIKey: TVBOHVNCFNQWSW-RUZDIDTESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at human CCR3 expressed in mouse B300-19 cells by functional inhibition curve analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 487.58, ALogP 4.24, HBA 4, HBD 2, PSA 72.88, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: HKMZTVMDWMICAE-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCC1)[C@H]1CCNC1
InChIKey: SWADTMSKMJUFBO-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.36, ALogP 3.31, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N
Target: Ecdysone receptor (PROTEIN COMPLEX), Nezara viridula
UniProt: E5L6Y1
Assay: Displacement of [3H]PonA from recombinant Nezara viridula EcR10
Measurement: Ki = 50400 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.64, ALogP 2.74, HBA 6, HBD 5, PSA 118.22, QED 0.43
Compound (SMILES): CCCN(C(=O)c1ccccc1SC)[C@H]1CCNC1
InChIKey: BBNHSIZBHGYEBG-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 278.42, ALogP 2.62, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
InChIKey: RQCXDPJNIVTCJD-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 18700 nM (pChEMBL 4.728000164031982)
Descriptors: MW 304.46, ALogP 3.16, HBA 3, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: DEIYFTQMQPDXOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 474.59, ALogP 1.61, HBA 8, HBD 1, PSA 113.42, QED 0.55
Compound (SMILES): CCCN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: PJZPOQITFNSOGK-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 274.41, ALogP 3.02, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cncnc2)c1)NC(=O)c1ccccc1
InChIKey: DBVBMQPLQKOZGO-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccn[nH]2)c1)NC(=O)c1ccccc1
InChIKey: JIJXQXULSIMBGL-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.42, ALogP 2.06, HBA 4, HBD 3, PSA 110.67, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)C(=O)c1nc2ccccc2[nH]1
InChIKey: OEZKDFBBWQUWLW-SZJUTTIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 539.64, ALogP 3.1, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21
InChIKey: HOBVNLOUQLAQOI-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.29, ALogP 1.67, HBA 6, HBD 2, PSA 106.54, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(Cn3ccnc3)cc2)cc1
InChIKey: KBPIPTVHZGVQAP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17-alpha-hydroxylase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.39, ALogP 3.01, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-FVJNEYOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1357.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C\C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-ULDPMOOISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1357.64
Compound (SMILES): CC(C)c1ccc(O)c(=O)c(O)c1
InChIKey: HVGNSPLLPQWYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity expressed in Escherichia coli using 32P-labeled template 31Trna RNA and DNA oligonucleotide 21P
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 180.2, ALogP 1.58, HBA 3, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
InChIKey: MVMQESMQSYOVGV-HNNXBMFYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity towards cloned human muscarinic acetylcholine receptor M4 stably expressed in CHO-K1 cells using [3H]N-methylscopolamine
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 292.43, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: NGDWGFGKTHXWNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 1571 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.54, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CN(C)C(=O)Oc1ccc2nnc3ccnn3c2c1
InChIKey: CBEHDZXCPSGRMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 257.25, ALogP 1.34, HBA 6, HBD 0, PSA 72.62, QED 0.66
Compound (SMILES): Nc1ccc(Cl)cc1N
InChIKey: BXIXXXYDDJVHDL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 142.59, ALogP 1.5, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): O=C(CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)NO
InChIKey: ZWBFOQJCRGCPED-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 375.47, ALogP 5.24, HBA 2, HBD 4, PSA 80.91, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1)NO
InChIKey: WOXWAGCBPDSRPN-SDNWHVSQSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 by fluorimetry
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 407.47, ALogP 5.35, HBA 2, HBD 4, PSA 80.91, QED 0.18
Compound (SMILES): Cc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: TWTIIHVYOGLKME-SILNSSARSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.33, ALogP 2.73, HBA 5, HBD 1, PSA 71.36, QED 0.67
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2)cc1)C(=O)O
InChIKey: MHFJMHMWBKXGQA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.5, ALogP 5.27, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccccc2C)cc1)C(=O)O
InChIKey: HPYUXOQIJPMIGD-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.53, ALogP 5.58, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCCCOc1nc(-c2ccc(S(C)(=O)=O)cc2)cc(C(F)(F)F)n1
InChIKey: KBPIAEVSGWRJLE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccharide-induced TxB2 production after 30 min by enzyme immunoassay
Measurement: IC50 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 374.38, ALogP 3.74, HBA 5, HBD 0, PSA 69.15, QED 0.72
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(OC)c2)cc1)C(=O)O
InChIKey: UKCHEONEJZMTLM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.53, ALogP 5.28, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: BEFAEFLFXOZVJY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta by fluorescence polarization based competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.29, ALogP 3.42, HBA 3, HBD 0, PSA 47.34, QED 0.77
Compound (SMILES): COCCN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
InChIKey: FLZIWHXEHDCVMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 396.51, ALogP 3.77, HBA 5, HBD 0, PSA 33.53, QED 0.61
Compound (SMILES): CN([C@@H]1CCc2c(c3ncccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: VGQBIBJVDNWZRI-CQSZACIVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(c3ccncc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: UHMQYWPLWZKMOS-CQSZACIVSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostacyclin receptor expressed in human 293 cell membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cncnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: GJFAJAHCWGSYHL-GYXROJBQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of mineralocorticoid receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.53, ALogP 3.47, HBA 4, HBD 1, PSA 66.32, QED 0.79
Compound (SMILES): O=C(c1ccccc1C1CCCC1)N(CC1CCC1)[C@H]1CCNC1
InChIKey: YFOORSARAMYVQM-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.48, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc([C@H](N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)C(F)F)cc1
InChIKey: ZSNMPXARMQLVQF-FGUUHEIUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at human neuropeptide Y1 receptor expressed in HEK293 cells by [35S]GTPgammaS binding assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 581.75, ALogP 5.97, HBA 4, HBD 1, PSA 61.88, QED 0.42
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnc2)c1)NC(=O)c1ccccc1
InChIKey: SICDLTCNPWGIKJ-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)o1
InChIKey: BPIZQAAUSWBFNS-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.52, ALogP 2.06, HBA 8, HBD 2, PSA 138.73, QED 0.53
Compound (SMILES): CNC[C@@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-GIDGLZBFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at dopamine transporter
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): NC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: QQXCPIPMLCDOFK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in HEK293 cells by voltage clamp assay
Measurement: IC50 = 11589 nM (pChEMBL 4.940000057220459)
Descriptors: MW 320.39, ALogP 2.73, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)o1
InChIKey: DZGPHYIVALBCKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.46, ALogP 3.71, HBA 4, HBD 1, PSA 54.71, QED 0.9
Compound (SMILES): CS(=O)(=O)O[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: LRMIBIGOYIYIOH-RLVOKJKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inverse agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 3 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 421.52, ALogP 1.3, HBA 7, HBD 2, PSA 96.3, QED 0.71
Compound (SMILES): Cc1cc(C)c(N)cc1C
InChIKey: BMIPMKQAAJKBKP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.21, ALogP 2.19, HBA 1, HBD 1, PSA 26.02, QED 0.54
Compound (SMILES): CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
InChIKey: QFMDFTQOJHFVNR-UHFFFAOYSA-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 307.26, ALogP 5.75, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): NC(=S)NNC(N)=S
InChIKey: KCOYHFNCTWXETP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 150.23, ALogP -1.43, HBA 2, HBD 4, PSA 76.1, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: KJPFZGOXSBMBCC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 by fluorimetry
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 450.59, ALogP 6.95, HBA 2, HBD 4, PSA 86.7, QED 0.14
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)ccc3c2)CC1
InChIKey: WPBLHQJDLOPHGT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 41000 nM (pChEMBL 4.38700008392334)
Descriptors: MW 382.5, ALogP 3.56, HBA 4, HBD 0, PSA 42.01, QED 0.81
Compound (SMILES): CCCC[C@@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-JOCHJYFZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCC[C@H](Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-QFIPXVFZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human IL-1beta-stimulated A549 cell microsomes assessed as reduction of PGE2 formation from PGH2 after 15 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2ccc(Cl)c(C(F)(F)F)c2)cc1)C(=O)O
InChIKey: ASHJFOIBKHRPEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.94, ALogP 6.94, HBA 4, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)cc2)cc1)NO
InChIKey: MGGQEULGVBEMAL-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 3, PSA 69.56, QED 0.45
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CN2C(=O)[C@@H](NS(=O)(=O)Cc3ccccc3)CSc3ccccc32)cc1.O=C(O)C(F)(F)F
InChIKey: FFZCFFVAAPCHEU-BOXHHOBZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a by spectrophotometry
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 537.67, ALogP 2.21, HBA 6, HBD 4, PSA 145.45, QED 0.24
Compound (SMILES): Nc1ccc2cc(NCCc3ccccc3)cc(Nc3ncccn3)c2n1
InChIKey: RWOSYWBJWNWJKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.43, ALogP 4.01, HBA 6, HBD 3, PSA 88.75, QED 0.48
Compound (SMILES): Cc1cc2c(C(C)C)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
InChIKey: PBJKWGWHZVXBGU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.54, ALogP 6.76, HBA 6, HBD 6, PSA 121.38, QED 0.19
Compound (SMILES): O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: ZTLWJYCDAXUIBK-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6236 nM (pChEMBL 5.210000038146973)
Descriptors: MW 275.74, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): COc1ccc(NC(=O)c2ccccn2)cc1OC
InChIKey: MUFYBHIXCJGGTP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: RPWGPXSVYLHGRZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 410.52, ALogP 2.91, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1438.53
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 40 mins
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): [O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIKey: ZHDBTKPXEJDTTQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 252.32, ALogP 1.75, HBA 4, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: DFRSOCIMNLONDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: YFRHZCQZSUBSEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75