lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor by GTPgammaS assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: YCENLXBLWYCPOO-VGOFMYFVSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.27, ALogP 0.4, HBA 9, HBD 3, PSA 155.77, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor by GTPgammaS assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin)
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 residues) D161E/ R162K double mutant expressed in mouse NS0 cells using Boc-QRR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production by RIA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production by RIA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of dichlorvos-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes CA2 by Lineweaver-Burke analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 378.24
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE3alpha from mouse EP3alpha receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 952 nM (pChEMBL 6.019999980926514)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1ccccc1
InChIKey: HSHFSMZZWDOMPK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.56, ALogP 5.8, HBA 3, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 by homogenous luciferase assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 expressed in HEK293 cells assessed as induction of intracellular calcium level
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PKN2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, placental type (SINGLE PROTEIN), Homo sapiens
UniProt: P05187
Assay: Inhibition of PLAP (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 incubated for 24 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Agonist activity at NET
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Agonist activity at NET
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate preincubated with enzyme for 15 mins followed by addition of substrate by fluorescence plate reader analysis
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human 17beta-HSD2 expressed in HEK293 cell lysates incubated for 10 mins using [2,4,6,7-3H]-estradiol and NAD+ by scintillation counting method
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of human CLK3
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by LCMS/MS assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Displacement of [3H]PGE3 from mouse EP4 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC substrate by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Agonist activity at DAT
Measurement: EC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Binding constant for AURKC kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Agonist activity at DAT
Measurement: EC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of human TMPRSS2-mediated SARS-CoV-2 entry into human Caco-2 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63