lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2ncc(C#N)c(CCN3CCC(NCc4cc5c(cn4)OCS5)CC3)c2c1
InChIKey: NKXJSCXEAVZSMF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp electrophysiology
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.59, ALogP 3.75, HBA 8, HBD 1, PSA 83.3, QED 0.57
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Biochemical interaction (Ambit Competition binding assay) EUB0000609a TTK
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Br)cc2)cc1
InChIKey: OYZKFVIVPRQRQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 446.25, ALogP 3.97, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): C[S@@+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MEFKEPWMEQBLKI-FCKMPRQPSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Binding affinity to recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.45, ALogP -3.26, HBA 11, HBD 4, PSA 185.46, QED 0.34
Compound (SMILES): CC(=O)CCC(=O)O
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 230000 nM (pChEMBL 3.640000104904175)
Descriptors: MW 116.12, ALogP 0.44, HBA 2, HBD 1, PSA 54.37, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2csc(-c3nc4ccc(O)cc4s3)n2)[C@@H](O)[C@H]1O
InChIKey: LJLYTUYNVSHXQB-SOONXTGKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition constant against luciferase with respect to natural substrate Mg-ATP
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 606.62, ALogP 0.16, HBA 17, HBD 5, PSA 237.79, QED 0.17
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 327.38, ALogP 2.77, HBA 5, HBD 2, PSA 62.16, QED 0.89
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Nc1ccc(Br)cc1C(=O)O
InChIKey: CUKXRHLWPSBCTI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.03, ALogP 1.73, HBA 2, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): O=C(O)CCC(=O)Nc1ccc(Br)cn1
InChIKey: XFYYQDHEDOXWGA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.09, ALogP 1.65, HBA 3, HBD 2, PSA 79.29, QED 0.87
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(C(=O)O)cc3)n2)cc(OC)c1OC
InChIKey: JOVBKEMPKRSFDQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.39, ALogP 3.12, HBA 7, HBD 2, PSA 116.79, QED 0.67
Compound (SMILES): CCCC[N+](CCCC)(CCCC)CCCC
InChIKey: DZLFLBLQUQXARW-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: TP_TRANSPORTER: inhibition of TEA uptake (TEA: 10 uM) in OCT1-expressing HeLa cells
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 242.47, ALogP 5, HBA 0, HBD 0, PSA 0, QED 0.42
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C)c(O)c1
InChIKey: KSWHNTPMGZKIOB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-CoA as substrate
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 284.4, ALogP 5.62, HBA 2, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCCOP(=O)(O)O
InChIKey: GZQWGEFAYHQQKX-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q9URB4
Assay: Inhibition of Candida albicans zinc dependent class 2 Fba
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 323.13, ALogP -0.8, HBA 6, HBD 5, PSA 174.06, QED 0.16
Compound (SMILES): CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
InChIKey: OTVAEFIXJLOWRX-NXEZZACHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.23, ALogP 0.4, HBA 5, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIKey: IACQCQDWSIQSRP-ZCFIWIBFSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 447.17, ALogP 0.18, HBA 11, HBD 5, PSA 229.44, QED 0.32
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(NC(=O)C3CCNCC3)ccc12
InChIKey: DHDKYDLNUPJXFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.49, ALogP 3.69, HBA 5, HBD 2, PSA 58.95, QED 0.69
Compound (SMILES): C=C(NC(=O)C(=C)NC(=O)c1csc(C2=N[C@@H]3c4csc(n4)[C@H]4NC(=O)c5csc(n5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@H]5CSC(=N5)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c5csc(n5)[C@]3(CC2)NC(=O)[C@H](C)NC(=O)C(=C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N[C@@H]2C=Cc3c([C@H](C)O)cc(nc3[C@H]2O)C(=O)O[C@@H]4C)n1)C(N)=O
InChIKey: NSFFHOGKXHRQEW-AIHSUZKVSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1664.92
Compound (SMILES): N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O
InChIKey: NYPYHUZRZVSYKL-ZETCQYMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.98, ALogP 1.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1Cl
InChIKey: RBQXEHDSKLSKLJ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 342.63, ALogP -1.05, HBA 7, HBD 4, PSA 151.08, QED 0.51
Compound (SMILES): O=C(O)/C=C/c1c[nH]cn1
InChIKey: LOIYMIARKYCTBW-OWOJBTEDSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 138.13, ALogP 0.51, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YCJYNBLLJHFIIW-MBABXGOBSA-N
Target: Trehalase (SINGLE PROTEIN), Bombyx mori
UniProt: P32358
Assay: Inhibition of Mamestra brassicae trehalase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.35, ALogP -4.58, HBA 9, HBD 9, PSA 173.87, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIKey: CJPLMXOWZZCYHJ-QHCPKHFHSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of Candida albicans CYP51 assessed as reduction in [3-3H]lanosterol 14alpha-demethylation preincubated for 60 secs followed by NADPH addition measured after 60 mins by RP-HPLC analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 504.38, ALogP 6.08, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1
InChIKey: LWWQYOWAPGRPRH-NDEPHWFRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human biotinylated MDMX (2 to 185) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 629.64, ALogP 7.15, HBA 5, HBD 1, PSA 60.4, QED 0.18
Compound (SMILES): C[C@H](CS(C)(=O)=O)Nc1n[nH]c2nc(Oc3ccc(F)cc3F)ncc12
InChIKey: BIWWSRSPBBUSCN-MRVPVSSYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 383.38, ALogP 2.27, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1
InChIKey: VURKRJGMSKJIQX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 179.14, ALogP -1.41, HBA 5, HBD 3, PSA 117.52, QED 0.46
Compound (SMILES): CN1CCC(C#N)(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1
InChIKey: IRSOCWQJNYLTDD-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S using FR-aminoluciferin as substrate preincubated for 15 mins before substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 405.54, ALogP 1.47, HBA 5, HBD 2, PSA 97.7, QED 0.72
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCN(C)CC6)cc5)[nH]c34)CC2)no1
InChIKey: GFLQCBTXTRCREJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.49, ALogP 3.76, HBA 8, HBD 1, PSA 80.56, QED 0.4
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Cl)cc1Cl
InChIKey: NMRWDFUZLLQSBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of GAL4 DBD-fused human PPARgamma-LBD expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.22, ALogP 7.44, HBA 4, HBD 1, PSA 68.29, QED 0.3
Compound (SMILES): COc1cccc(NC(=S)N(CCO)Cc2cc3cc(C)c(C)cc3[nH]c2=O)c1
InChIKey: ANZIHXJDZSQUFB-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 377.8 nM (pChEMBL 6.420000076293945)
Descriptors: MW 411.53, ALogP 3.34, HBA 4, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1ccc2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccccc3F)cc2c1
InChIKey: IZEKTGGQNDYMPR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Cell-Based Assay: PheG Assay: Two ß-glucuronidase activity assays were employed to examine the potency of inhibitors both in vitro and in cell-based studies. An absorbance assay based on the conversion of p-nitrophenyl glucuronide (PNPG) to p-nitrophenol (PNP) (Szasz (1967) Clin Chem 13:752-759), which absorbs at 410 nm, was employed as the primary in vitro assay. A secondary assay involving the conversion of phenolphthalein glucuronide (PheG) to phenolphthalein (Phe), which absorbs at 540 nm, was also employed. Id. Both assays were validated in vitro and in living cells, and the wavelengths monitored did not overlap with absorbance characteristics of putative inhibitors.
Measurement: IC50 = 600.8 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.4, ALogP 3, HBA 3, HBD 3, PSA 85.43, QED 0.65
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C(O)c1cccnc1Nc1ccc(Cl)cc1
InChIKey: YEXIXVLEDGNAKM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.67, ALogP 3.18, HBA 3, HBD 2, PSA 62.22, QED 0.88
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cortex tissue incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of Norepinephrine
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1.[Ca+2]
InChIKey: RHGYHLPFVJEAOC-FFNUKLMVSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG CoA reductase by spectrophotometry
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 421.47, ALogP 4.52, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): Clc1ccc([C@@]23CCNC[C@@H]2C3)cc1Cl
InChIKey: OIRCMLIIRQJBKA-CABZTGNLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [N-methyl-3H]citalopram from human recombinant SERT expressed in pig LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 242.15, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-DWIOZXRMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 expressed in HEK293 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-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 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN.Cl
InChIKey: XNCDYJFPRPDERF-PBCQUBLHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
InChIKey: KPBZROQVTHLCDU-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 36350 nM (pChEMBL 4.440000057220459)
Descriptors: MW 456.32, ALogP 4.25, HBA 7, HBD 1, PSA 90.93, QED 0.48
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc([N+](=O)[O-])cc2)C[C@H]2CCC1N2C
InChIKey: JWBRJGZNZCKAEB-AUXXQLBISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 304.35, ALogP 2.33, HBA 5, HBD 0, PSA 72.68, QED 0.49
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-DEOSSOPVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-2) subtype
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cccnc1F)CC2
InChIKey: PTXSRXMWKZCDBK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 261.26, ALogP 1.91, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): Br.O=C(O)c1n[nH]c2c1CC(c1cc(F)ccc1F)CC2
InChIKey: ZJUQXTOKLGZNMK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CKO-K1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.26, ALogP 2.66, HBA 2, HBD 2, PSA 65.98, QED 0.89
Compound (SMILES): Br.CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(O)cc1
InChIKey: UHJCANRSLMEYNI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.59, ALogP 4.22, HBA 5, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KNJKRQXCFJCQHC-IDRHMUJXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 at opioid receptor kappa 1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.51, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): C/C(=C/c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.C/C(=C\c1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: UCCGMKFTMDCUMJ-WYHIFRQPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory concentration against Escherichia coli Dihydrofolate reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 878.86
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human GST-tagged SIRT2 overexpressed in Escherichia coli DH5alpha assessed as deacetylation activity using [3H]-MPSDKTIGG as substrate measured after overnight incubation by liquid scintillation counting method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/O)nc1
InChIKey: HIVJQEUXSPSCHJ-FPYGCLRLSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 167.12, ALogP 0.8, HBA 5, HBD 1, PSA 88.62, QED 0.31
Compound (SMILES): O=C1NC(=S)N/C1=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: UTNYCDPTEDGYFX-WMWQKROPSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 5772 nM (pChEMBL 5.239999771118164)
Descriptors: MW 265.25, ALogP 1.09, HBA 5, HBD 2, PSA 97.41, QED 0.37
Compound (SMILES): Cc1ccc2nc(C)cc(N/N=C/c3ccc([N+](=O)[O-])cc3)c2c1
InChIKey: PFFFQLTXGFWLEI-YBFXNURJSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 20024 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.35, ALogP 4.21, HBA 5, HBD 1, PSA 80.42, QED 0.44
Compound (SMILES): COc1ccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
InChIKey: PPSIRBXGBCWYRP-ZVHZXABRSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 472.47, ALogP 4.43, HBA 11, HBD 4, PSA 159.72, QED 0.16
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)/C=C/c3ccccc3)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
InChIKey: UINPAUBASYFNSN-UXBLZVDNSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 13489 nM (pChEMBL 4.869999885559082)
Descriptors: MW 480.91, ALogP 4.46, HBA 6, HBD 1, PSA 108.93, QED 0.32
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2/C=C/C(=O)O)c1OCc1ccccc1
InChIKey: AOLPNACEJPNORF-IOBCGFDPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 768.95
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(O)c1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(O)c1OCc1ccccc1
InChIKey: GNYUGWDRGSSJCS-WNSZSEITSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 772.89
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1OCc1ccccc1
InChIKey: RVMYVCIQVVJYCF-CIJWONOUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 740.9
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(OCc2ccccc2)c1
InChIKey: BMKBEFZPRCHQJC-LTZCYPJDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 740.9
Compound (SMILES): Cc1cccc(/C=C/Cc2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1.Cc1cccc(C/C=C/c2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1
InChIKey: WJZJBPZRGCDCGN-ZNEPBPJASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C/Cc2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1.Cc1cccc(C/C=C\c2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1
InChIKey: CYUULCHVRDXJNY-QUYBWWKWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C\Cc2ccccc2C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2C(=O)O)c1OCc1ccccc1
InChIKey: GDRCZUONPXRXLK-BWLWATFISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 716.87
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2CC(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2CC(=O)O)c1OCc1ccccc1
InChIKey: DGUMRMKDMAGVGH-OYYIHLRQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 744.93
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: OKLMYCGTRWAQPB-FEMGOWDTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 824.97
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1Oc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1Oc1ccccc1
InChIKey: POXDWTVLEBPXOH-QAGYWZPNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 712.84
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(CO)c1OCc1c(Cl)cccc1Cl.O=C(O)/C=C/c1ccccc1C/C=C/c1cccc(CO)c1OCc1c(Cl)cccc1Cl
InChIKey: LGDRIDBTCHVHOS-ZDRZEBDISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 938.73
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: QRLAGHDTOFFHIC-UMYPGWKJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 528.65
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1.COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)O)cc1
InChIKey: CVGVDWJQBSBUCV-YLGBWCEESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 588.7
Compound (SMILES): COc1cc(/C=C\Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1.COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: XQGPFUQABWAMAT-PSDOXWGBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity for human prostanoid EP3 receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 800.95
Compound (SMILES): Fc1ccc([C@@H]2C[C@@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-LVNOANEXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-BIFQGRHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): Fc1ccc([C@H]2C[C@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-TZTLEYIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-CFHJNSESSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: FZOYCYIDVSJNOK-RFPXDPOKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro inhibition of [3H]dopamine uptake in rat brain synaptosomes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
InChIKey: ZPULZIKXLVCVFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 255.24, ALogP 1.33, HBA 6, HBD 2, PSA 98.94, QED 0.68
Compound (SMILES): Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: HTPSIFNKXNIAJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 188.21, ALogP -0.97, HBA 4, HBD 1, PSA 82.16, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cn(Cc2ccccc2)ccc1=O
InChIKey: WIIFYOJVUKTZDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 264.31, ALogP 0.54, HBA 4, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: KPMVFWOPKVMJQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 231.23, ALogP -2.02, HBA 5, HBD 2, PSA 125.25, QED 0.62
Compound (SMILES): Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
InChIKey: XWPGTERWQLQPCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 281.34, ALogP 2.83, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(-c2ncnc3[nH]cnc23)ccc1=O
InChIKey: IQLVJIAYLAHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 292.28, ALogP -0.85, HBA 7, HBD 2, PSA 136.62, QED 0.63
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity to BRAF V600E mutant
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): O=c1[nH]nnc2sc3c(c12)CCCC3
InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 207.26, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: JRNMITOICVFZHK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 221.28, ALogP 1.27, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Fc1cccc(Nc2ncnc3[nH]ncc23)c1
InChIKey: MOPUQFYNNVMCTC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Brc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIKey: UNDUUEIHNHSVGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.12, ALogP 2.86, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: VOJWGGTZIBFRLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 721.72, ALogP 8.09, HBA 8, HBD 3, PSA 165.53, QED 0.07
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(SC(F)(F)F)cc4)cc3)c2)cc1
InChIKey: JJANBXHKBYNLKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 745.68, ALogP 8.04, HBA 9, HBD 3, PSA 165.53, QED 0.05
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: VIIXHWYAUWYXPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 673.67, ALogP 6.99, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: BPNMNVUNRAEHAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 729.78, ALogP 8.55, HBA 8, HBD 3, PSA 165.53, QED 0.04
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: QUVOOCNJFMYRIG-UHFFFAOYSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibition of Yersinia pestis YOpH
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 645.62, ALogP 6.42, HBA 8, HBD 3, PSA 165.53, QED 0.09
Compound (SMILES): Oc1ccc(CNc2ccc3c(c2)OCO3)cc1O
InChIKey: BCVLSWPQBVRFSW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human GST-fused Src-mediated Poly Glu4Tyr phosphorylation by ELISA
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 259.26, ALogP 2.44, HBA 5, HBD 3, PSA 70.95, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)ncnc21
InChIKey: OVLNPOAZKHQAAD-BBMPLOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 614.71, ALogP 2.55, HBA 10, HBD 4, PSA 183.22, QED 0.12
Compound (SMILES): CCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCn1cnc2c(N)nc(OC)nc21
InChIKey: MBPXUEHDROHPFW-ANYOKISRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 582.66, ALogP 1.73, HBA 11, HBD 4, PSA 192.45, QED 0.15
Compound (SMILES): COc1nc(N)c2ncn(CCCNC(=O)C(=O)C(Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)OCc3ccccc3)c2n1
InChIKey: LMZPTXHQVRKQEC-BBMPLOMVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 644.73, ALogP 2.56, HBA 11, HBD 4, PSA 192.45, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCn1ccc(N)nc1=O
InChIKey: GMVNISWUDAZZOM-BBMPLOMVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 590.68, ALogP 1.97, HBA 9, HBD 4, PSA 174.51, QED 0.15
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta in the presence of 20uM ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2ccoc2)cc1
InChIKey: ULFFSZMVURLRPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of sheep COX2 by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 250.28, ALogP 1.91, HBA 4, HBD 0, PSA 64.35, QED 0.78