lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2nc(C)c3cnc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: NOQAZVKRASANGW-UXHICEINSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium level after 5 mins by FLUO-4-AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 4.89, HBA 4, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccc(Cl)cc2)o1
InChIKey: IBXCIADJXVFGAL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 196.59, ALogP 1.68, HBA 3, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)cnc2N)n(C)n1
InChIKey: YAQFEFFLEBSTDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.36, ALogP 0.53, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCc2ccccc2)cc1
InChIKey: NEDNEEPZMHBIAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.48, ALogP 6.86, HBA 5, HBD 1, PSA 59.39, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cccc(C(OCCCc2c[nH]cn2)c2ccccc2)c1
InChIKey: CRTYYKOCTYXVIC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at H3 receptor (unknown origin)
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 337.38, ALogP 4.06, HBA 4, HBD 1, PSA 81.05, QED 0.38
Compound (SMILES): CCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)c(O)c1
InChIKey: HABFUPBJMSIHGS-YVWKXTFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 348.53, ALogP 4.88, HBA 3, HBD 3, PSA 60.69, QED 0.63
Compound (SMILES): CCCCN1CCCN(CCCC)[C@H](Cc2ccccc2)C1
InChIKey: JTYMBOGQCJHWSF-HXUWFJFHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.51, ALogP 4.21, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)c1ccc(Cl)cc1Cl
InChIKey: LOGUQXGSUQJNAE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.29, ALogP 4.3, HBA 4, HBD 1, PSA 75.48, QED 0.59
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)[C@@H](O)C(C)(C)C)c2C(N)=O)C(C)(C)O1
InChIKey: KNTAYNIZCOGUCX-LLVKDONJSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR G551D mutant (unknown origin) expressed in HEK293 cells incubated for 10 mins in presence of forskolin measured for 2 mins by YFP halide assay
Measurement: EC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.5, ALogP 2.78, HBA 5, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCCCCC(=O)Nc2ccc(F)cc2N)cc1
InChIKey: CTRDRSAJXJQHFW-NDEPHWFRSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 559.64, ALogP 4.55, HBA 5, HBD 5, PSA 138.34, QED 0.12
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CCN1C
InChIKey: KHEMWLCBEWRTAE-QFIPXVFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 625.75, ALogP 4.3, HBA 9, HBD 2, PSA 98.87, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIKey: HTECVDNTYQJQOS-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CN(c4nc5cc(Cl)ccc5o4)CC3(C)C2)c1
InChIKey: UBYPLEYZBXWWJH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.94, ALogP 3.97, HBA 7, HBD 0, PSA 80.29, QED 0.46
Compound (SMILES): COc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: OWPIIGLZPMUHEG-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.51, ALogP 2.02, HBA 8, HBD 1, PSA 105.09, QED 0.69
Compound (SMILES): O=C(CCSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCCCC1
InChIKey: OPNXDVLAXBJIMK-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.58, ALogP 4.8, HBA 5, HBD 2, PSA 79.78, QED 0.33
Compound (SMILES): CCCCCCC1OC(=O)c2cc(-n3nc(C(F)(F)F)cc3O)ccc21
InChIKey: ATJGIOLNOJVNKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.36, ALogP 4.78, HBA 5, HBD 1, PSA 64.35, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccccc1F)CCCC3
InChIKey: DDBUZYRDDGJLIK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): Cc1c(C(=O)NCCc2ccc(N3CCCC3)cc2)nc2ccc(Cl)cc2c1O
InChIKey: DASPFCNYUUGYII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.92, ALogP 4.47, HBA 4, HBD 2, PSA 65.46, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3ccc4cc(OC)ccc4c3)o2)c1
InChIKey: XQSZOOXIJIGDLV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 5.05, HBA 7, HBD 1, PSA 90.66, QED 0.43
Compound (SMILES): O=C(c1ccoc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: LVZCCIOSHNXKHJ-FHRHOYQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.455 nM (pChEMBL 9.34000015258789)
Descriptors: MW 444.58, ALogP 4.2, HBA 4, HBD 1, PSA 56.92, QED 0.77
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Oc2ccc(F)cc2)cc1
InChIKey: MKVAIHBXTDOGGX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE from human EP4 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.34, ALogP 3.78, HBA 4, HBD 2, PSA 88.52, QED 0.68
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO
InChIKey: KQAANAZKFRTBEW-OBLXYAIXSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.47, ALogP 2.7, HBA 4, HBD 4, PSA 81.59, QED 0.29
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(C#N)cc1OC)cc(C)c(=O)n2C
InChIKey: LQDXWIYREJVTTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.46, ALogP 2.54, HBA 7, HBD 1, PSA 110.42, QED 0.69
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)O)cc2)C1=O
InChIKey: BKQLSORTDOFKMX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.41, ALogP 2.88, HBA 4, HBD 1, PSA 82.85, QED 0.75
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: UUSUQPADAAXXCE-WGOQTCKBSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.76, ALogP 5.19, HBA 6, HBD 1, PSA 91.28, QED 0.35
Compound (SMILES): CCc1ccc(-c2ccsc2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: FGQLYRBZDPUVQO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.54, ALogP 6.19, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): C[N+](C)(C)C1CCc2cccc(O)c2C1.[I-]
InChIKey: YPMZIFBFKLRCDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M2 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 206.31, ALogP 1.96, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(C(F)(F)F)cc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XCWDMSLMMNJXMA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.77, ALogP 6.92, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](/C=C/CCCC(=O)N2CCNCC2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: ILTVKVNSYPYZIC-HNBMYHJOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FKBP12 expressed in Escherichia coli assessed as inhibition of FK506 mediated FKBP12 binding to calcineurin using serine/threonine phosphatase as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by biomol green dye based spectrophotometric method
Measurement: IC50 = 1808 nM (pChEMBL 5.739999771118164)
Descriptors: MW 944.22, ALogP 4.22, HBA 14, HBD 4, PSA 210.7, QED 0.1
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2nnn(CC(F)F)n2)CC1
InChIKey: YDJMKEIHCDSIFC-PPJWLVRDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Activity at human beta1 adrenergic receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 525.6, ALogP 2.29, HBA 8, HBD 2, PSA 99.41, QED 0.44
Compound (SMILES): O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1
InChIKey: ZZWWQLNFHHEYRR-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 628.83, ALogP 6.44, HBA 10, HBD 2, PSA 109.76, QED 0.16
Compound (SMILES): CCC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
InChIKey: VNDXRZGCISXGHY-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.42, ALogP 2.79, HBA 6, HBD 1, PSA 89.93, QED 0.77
Compound (SMILES): COc1cnc2c(c1)C(=O)c1c-2n(CCCBr)c(=O)c2cc([N+](=O)[O-])ccc12
InChIKey: RJMPNBLDKMGHPA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 444.24, ALogP 3.31, HBA 7, HBD 0, PSA 104.33, QED 0.27
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3ccccc3)ccc12
InChIKey: FHGVQOMPPFOANW-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 350.78, ALogP 3.52, HBA 5, HBD 0, PSA 73.58, QED 0.53
Compound (SMILES): COc1cccc(Cn2ccc3nc(N)nc(NCc4cc(C)on4)c32)n1
InChIKey: JWVMWQAPXXHMJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.4, ALogP 2.37, HBA 9, HBD 2, PSA 116.91, QED 0.53
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CN(CCc3ccc(OC)cc3)C1=O)N2
InChIKey: MWNUDTXWOMXGKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BI-BODIPY binding to BRD4 bromodomain 1 (42 to 168 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 472.55, ALogP 2.77, HBA 6, HBD 2, PSA 96.43, QED 0.58
Compound (SMILES): Cn1c2ccc(-c3ccc4ccccc4c3)cc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: BLJVXUFLTNOZEU-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 572.73, ALogP 7.24, HBA 6, HBD 1, PSA 68.92, QED 0.17
Compound (SMILES): COc1c(Br)cc2cc(-c3nnn[nH]3)c(=O)oc2c1Br
InChIKey: NAGQXCSFWPAMNH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 1409.29 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402, ALogP 2.51, HBA 6, HBD 1, PSA 93.9, QED 0.66
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NCc4ccc5ccccc5c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IYLDAMOUTMJQCF-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 497.42
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: KMHDTKSZCYYVDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.5, ALogP 5.24, HBA 6, HBD 3, PSA 110.52, QED 0.34
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccccc2)c(-c2cn(C)c(=O)cc2OC)c1
InChIKey: LRPHKVDMJJPJKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human NCI-H1299 cells after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.48, ALogP 3.61, HBA 6, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)c(F)c1.Cl
InChIKey: ZGMNGBIILRCHBE-WGCWOXMQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 341.43, ALogP 4.3, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(N[C@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccc(Br)cc12
InChIKey: RXRCDVXUUPQAIB-MGBGTMOVSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 733.6, ALogP 9.17, HBA 4, HBD 1, PSA 48.47, QED 0.19
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-c5ncccn5)cc4Cl)C3)ncc(Cl)c12
InChIKey: KEBDKOMVVMMYGA-GFCCVEGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 470.32, ALogP 3.58, HBA 8, HBD 2, PSA 123.06, QED 0.46
Compound (SMILES): CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NC)cnc34)cccc2c1
InChIKey: QNMAPJPZQPPOIL-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 434.55, ALogP 4.3, HBA 6, HBD 2, PSA 83.98, QED 0.46
Compound (SMILES): CCCCCCCCc1ccccc1CC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: MVCZALXHOGRMSR-AABGKKOBSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK2 (1 to 618 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.49, ALogP 3.61, HBA 3, HBD 2, PSA 55.48, QED 0.65
Compound (SMILES): CN1C(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: IHNPCMQXILBRLO-UZYORVLWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 724.86, ALogP 1.39, HBA 7, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)NCCOc1ccc2ccc(=O)oc2c1
InChIKey: MAYQUXWUTAAHEK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 483.35, ALogP 5.58, HBA 5, HBD 2, PSA 80.57, QED 0.25
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(F)cc3F)nc12
InChIKey: RXFRSYPGSGVXIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.51, ALogP 4.22, HBA 7, HBD 1, PSA 72.92, QED 0.59
Compound (SMILES): O=c1ccc(-c2cc(C[C@]3(O)CC[C@H](Cc4ccc(Cl)cc4)CC3)no2)c[nH]1
InChIKey: BSUQWSWGPSJBIV-CIEDQVTBSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Mus musculus
UniProt: Q01097
Assay: Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse NR1 assessed as inhibition of glutamic acid/glycine-induced intracellular Ca2+ levels measured after 1 day post induction by Fluo-3/AM dye-based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.89, ALogP 4.39, HBA 4, HBD 2, PSA 79.12, QED 0.67
Compound (SMILES): c1ccc(CN2CCN(CCCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: UGAQHSLUTOWRKV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.63, ALogP 4.45, HBA 6, HBD 0, PSA 50.08, QED 0.32
Compound (SMILES): CC(C)C[C@H](N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)N(C)C
InChIKey: KOBNNQXCSZBAFN-QONNDPFASA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 540.71, ALogP 6.05, HBA 7, HBD 2, PSA 98.3, QED 0.27
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(N2CCC(F)CC2)cc1
InChIKey: FOCMVPDGQWWNHI-NDEPHWFRSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 491.51, ALogP 4.72, HBA 3, HBD 0, PSA 43.86, QED 0.53
Compound (SMILES): CNC(=O)Cn1ncc2nccc(Nc3cc(-c4cc(C)ccc4F)ncc3C)c21
InChIKey: QCWDLALWOCJZPV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.45, ALogP 3.74, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)C(C)C5)cc4OC)nc32)cc(C(F)(F)F)c1
InChIKey: WBZIWTUGAIIYTH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged human EGFR L858R/T790M double mutant (696 to 1022 residues) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 607.64, ALogP 5.12, HBA 9, HBD 2, PSA 104.62, QED 0.28
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: SZGSAXBENGQYRY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.47, ALogP 4.77, HBA 5, HBD 2, PSA 54.77, QED 0.54
Compound (SMILES): COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
InChIKey: MCSGRVWBINJQPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level pretreated for 15 mins followed by agonist addition for 30 mins and subsequent forskolin stimulation measured after 30 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.59, ALogP 3.36, HBA 10, HBD 1, PSA 104.27, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)C1
InChIKey: QDLVDDNIYQVRGN-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.44, ALogP 2.3, HBA 7, HBD 2, PSA 118.61, QED 0.52
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2cccc(O)c2)CC2CC2)c1
InChIKey: ZCIUDTXQLWEQBO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.43, ALogP 3.6, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-GXSJLCMTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 1.42 nM (pChEMBL 8.850000381469727)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2F)ncn1
InChIKey: VTRJQWKTTGDUEF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 400.41, ALogP 4.38, HBA 7, HBD 3, PSA 114.2, QED 0.58
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC[C@@H]3CO)[nH]c(=O)c2s1.Cl.Cl
InChIKey: CARYBGYBVWIMBK-YQFADDPSSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 345.43, ALogP 1.64, HBA 6, HBD 3, PSA 97.9, QED 0.67
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1cn2ccccc2n1
InChIKey: ULDMDFPXNRGXSE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 71720 nM (pChEMBL 4.139999866485596)
Descriptors: MW 386.48, ALogP 4.33, HBA 5, HBD 1, PSA 51.33, QED 0.49
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)C2)n1
InChIKey: GGRVRRFOVWKWMD-HDICACEKSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 447.93, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(C)c(C#N)c(=O)oc3c2)cc1
InChIKey: CZGIQUZTDVBVGJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 371.37, ALogP 2.75, HBA 7, HBD 0, PSA 106.6, QED 0.51
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2ccnc(-c3cnc(C(F)(F)F)nc3)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: AARVTENEMZRJQO-VIZZQPHQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37C, and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes. at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, EC80 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.5, ALogP 3.5, HBA 6, HBD 1, PSA 105.15, QED 0.48
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCC
InChIKey: WSTNWJZVMKIDIY-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 236.36, ALogP 2.92, HBA 4, HBD 2, PSA 63.83, QED 0.71
Compound (SMILES): Cc1cc(COc2ccc(CCC(=O)O)cc2C)cc(Oc2ccccc2)c1
InChIKey: OFTSPBHNJHDPAO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1631 nM (pChEMBL 5.789999961853027)
Descriptors: MW 376.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCCCC3)cc2N1
InChIKey: CKHSPSSFBYYIBO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 316.45, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): c1cncc(-c2n[nH]c3ccccc23)c1
InChIKey: GDWHWHNSNXLWPZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye based spectrometric method
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 195.22, ALogP 2.62, HBA 2, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCC(C)Oc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: LSJIMMQWBYSNTG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full-length C-terminal His6-tagged Cdk7/recombinant human full-length Cyclin H expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.42, ALogP 1.92, HBA 7, HBD 3, PSA 135.88, QED 0.61
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccccc2n1-c1cnn(C)c1
InChIKey: RTYRYVXTGFVBQX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.43, ALogP 3.92, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCc3ccc(CC(C)C)cc3)ccc21
InChIKey: HEYIKRCISTXVQW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.57, ALogP 5.2, HBA 3, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: LTVDAIYNTVRBTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 646.04, ALogP 4.15, HBA 12, HBD 1, PSA 194.68, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SNAYXDOVMOAFKT-TVSGBURXSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 965.17, ALogP -2.43, HBA 14, HBD 11, PSA 350.65, QED 0.08
Compound (SMILES): Cn1ncc2cc(CN(CC(=O)N3CCC(N)CC3)c3ccc(C#N)cc3)ccc21
InChIKey: FDSNZCNXNFAAQL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated human LSD1 (151 to 852 residues) expressed in Escherichia coli after 30 mins using histone H3(1-21)K4(Me1) biotin peptide as substrate by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.5, ALogP 2.4, HBA 6, HBD 1, PSA 91.18, QED 0.71
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: VBDWPMSMXRIPGD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 75200 nM (pChEMBL 4.124000072479248)
Descriptors: MW 561.73, ALogP 5.89, HBA 9, HBD 2, PSA 117, QED 0.27
Compound (SMILES): CC(C)(CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: NSINMKSRVIVOBT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 431.5, ALogP 3.17, HBA 9, HBD 2, PSA 128.77, QED 0.48
Compound (SMILES): Cc1ccc(OC2CCN(c3ccnc4ccc(F)cc34)CC2)cn1
InChIKey: GKAPJXSNQVCLGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.4, ALogP 4.13, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCOc1cc(NC(=O)CCCCNC(=O)[C@H](N)Cc2ccccc2)cc2c1OCC([N+](=O)[O-])=C2
InChIKey: LXOPPQJUUDEPIE-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.54, ALogP 2.89, HBA 7, HBD 3, PSA 145.82, QED 0.24
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](C)C1
InChIKey: LNZBKHMXPFCMOB-OCTYJMGUSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 1299 nM (pChEMBL 5.889999866485596)
Descriptors: MW 378.48, ALogP 3.06, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnc(N)nc1
InChIKey: YIUZEPPABHWHBV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4cnc(C(F)(F)F)nc4)C5)cn3)n2)s1
InChIKey: YBWOJWOTULNJJI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of hypotonicity-induced activation pretreated for 5 mins followed by hypotonic solution addition measured for 5 mins by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1ccc(O)cc1
InChIKey: VNDFCLYXXPAPCL-BEFAXECRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.3, ALogP 3.82, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccncn2)CC1
InChIKey: MOLTYWVGQYOGSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 376.4, ALogP 2.89, HBA 6, HBD 1, PSA 94.8, QED 0.76
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1sccc1OC.Cl
InChIKey: CTMROLREBABUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 321.42, ALogP 3.8, HBA 4, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cn1cncc1C(=O)NC[C@H]1OC[C@@](O)(CNC(=O)c2ccccc2)[C@@H]1O
InChIKey: FMHAGMRNJHTSLZ-RKVPGOIHSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity cotreated with vancomycin for 24 hrs
Measurement: EC50 = 58200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 374.4, ALogP -0.93, HBA 7, HBD 4, PSA 125.71, QED 0.52
Compound (SMILES): CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): c1coc(CNc2ncc(-c3ccc(CN4CCCC4)cc3)c3nncn23)c1
InChIKey: AIPPUXPIZXGBRC-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in global H3K27me3 level after 48 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.45, ALogP 3.59, HBA 7, HBD 1, PSA 71.49, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)CC1
InChIKey: ZJPJSJGFBMRUFV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 584.67, ALogP 5.09, HBA 6, HBD 2, PSA 108.29, QED 0.29
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: RDZUOGAZZXZDPY-WNXIRNOKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 377.48, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.88
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3n[nH]cc3Nc3ncnc4occc34)cc2)CC1
InChIKey: OVSVIUOGHPWXNH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/Cyclin D1 using RB protein as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 5.67 nM (pChEMBL 8.25)
Descriptors: MW 432.49, ALogP 2.69, HBA 8, HBD 3, PSA 115.21, QED 0.43
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1
InChIKey: ANCQWHLMXBDLTA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 484.43, ALogP 5.96, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(Nc1nccc2cc(-c3c(Cl)cccc3Cl)oc12)C1CC1
InChIKey: LBMJDENXUDWENA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 347.2, ALogP 5.15, HBA 3, HBD 1, PSA 55.13, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: MAMJJUJHDIXUHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 326.31, ALogP 1.25, HBA 5, HBD 4, PSA 116.22, QED 0.54
Compound (SMILES): COc1ccc(Oc2ccc(N3CCC[C@H]3CC(=O)O)cc2)cc1
InChIKey: FMZICDYSUKYCEM-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 327.38, ALogP 3.93, HBA 4, HBD 1, PSA 59, QED 0.87
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant human PDK1 in presence of E1 protein incubated for 10 mins by titration assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36