lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1
InChIKey: NVEGMPXYWCBLOA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.51, ALogP 4.71, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): Cc1cc2c(N[C@H]3CC[C@H](N(C)C)CC3)ncnc2[nH]1
InChIKey: ORAKDDIOFWZFNF-HAQNSBGRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 2.55, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CC(Oc4cccc(OCC5CC5)c4)C3)oc2c1
InChIKey: OQORVSGUAORZBX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 421.5, ALogP 4.08, HBA 6, HBD 1, PSA 76.83, QED 0.59
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3ncc[nH]3)n[nH]c2c1
InChIKey: HOKZBBUPCLVJDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3)cc12
InChIKey: RZAIWUITRQUFPP-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.52, ALogP 5.75, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): C=CC(=O)N1CCC(Sc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)c3)[nH]2)C1
InChIKey: MZWHSHYGPBGOEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 25 mins by HTFR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.59, ALogP 5.9, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3cccc(C)c32)cc1
InChIKey: GIPUQWJSEMKBFV-QHCPKHFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I] phenylacetyl-D-Tyr(Me)-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 from human recombinant vasopressin V1a receptor expressed in HEK293 after 2 hrs by liquid scintillation counting method
Measurement: Ki = 4.68 nM (pChEMBL 8.329999923706055)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccncc5)CC4)ccc3C)cc12
InChIKey: NFNAHHVLKHHZHY-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of microsomal CYP2C8 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): CC(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIKey: LPJNTVSJHIVUNB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated for 15 mins with enzyme followed by substrate addition measured after 12 mins by Amplex Ultra Red reagent based HRP enzyme coupled assay
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 272.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC 2 in human HeLa nuclear extract using HDAC substrate-3 measured after 60 mins by fluorometric analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.46, ALogP 2.04, HBA 5, HBD 4, PSA 101.9, QED 0.29
Compound (SMILES): CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: QPJLLWJCQYMGDR-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 339.48, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(Br)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: HBKFFLAMFXMNNE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5B SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 681.33, ALogP 4.49, HBA 7, HBD 6, PSA 200.95, QED 0.12
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2F)CO1
InChIKey: NUFZUKVHWKUABG-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from human GST-tagged MR ligand binding domain after 4 hrs by liquid scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(S(=O)(=O)c4ccccc4)C3)c(N)c2c1C
InChIKey: GXOSPNUMHHQJLU-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 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.28, QED 0.67
Compound (SMILES): CN(C)C(=O)C1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1
InChIKey: YHPNSADHHQBCBC-MXVIHJGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 454.62, ALogP 3.38, HBA 6, HBD 2, PSA 86.38, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](C)COc1cnc(-c2ccc(Oc3cccc(OCC4CC4)c3)nc2)o1
InChIKey: WVQMYHSGPKOODW-HNNXBMFYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.47, ALogP 4.22, HBA 7, HBD 1, PSA 95.71, QED 0.52
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: OPFFFTZIWQSCID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 412.88, ALogP 2.61, HBA 6, HBD 1, PSA 96.83, QED 0.7
Compound (SMILES): c1ccc(-c2ncc(Cn3ccnc3)o2)cc1
InChIKey: CCCSNRHDXXRPFW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 225.25, ALogP 2.59, HBA 4, HBD 0, PSA 43.85, QED 0.69
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2cn[nH]c(=O)c12
InChIKey: LPQIHHHQRDWFRN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 410.46, ALogP 3.39, HBA 5, HBD 3, PSA 116.94, QED 0.47
Compound (SMILES): Cc1c(Oc2cccc(C(=O)O)c2)c2ccc(Cl)cc2n1-c1cnn(C)c1
InChIKey: XILCLEULKZXGFF-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 = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.82, ALogP 4.82, HBA 5, HBD 1, PSA 69.28, QED 0.55
Compound (SMILES): O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1
InChIKey: MXKLDYKORJEOPR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO-1 in IFN-gamma/LPS-stimulated human THP1 cells assessed as decrease in kynurenine production after 16 to 24 hrs by PDMAB method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 232.21, ALogP 1.44, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): NC/C=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: VUXQRANDPGSPRS-DTDVHRGSSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.52, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): CCc1cc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ncnc2s1
InChIKey: CXWKPXGAGKBITA-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 476.61, ALogP 3.72, HBA 8, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: HPRCKYVFWICYGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 431.6, ALogP 4.14, HBA 4, HBD 1, PSA 33.83, QED 0.6
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: OVVCKHWAFREJPO-DGPALRBDSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 554.71, ALogP 4.31, HBA 5, HBD 0, PSA 47.1, QED 0.44
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1CCC(C)C
InChIKey: NRTPYERRBVMTKR-HSZRJFAPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 in human MDA1483 cells using C17-sphingosine as substrate assessed as reduction in C17-S1P formation preincubated for 30 mins with substrate measured after 15 mins by LC-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.56, ALogP 5.01, HBA 4, HBD 1, PSA 41.29, QED 0.62
Compound (SMILES): COc1cc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)cc2ccccc12
InChIKey: JIVRLHBAUUZTNC-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of human TMEM16B expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 338.32, ALogP 4.2, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): CCN1C(=O)C(C)(C)c2cc3nc(-c4cc(C)c(=O)n(C)c4)n([C@@H](C)c4ccccc4)c3cc21
InChIKey: AUGQZJPNOVKZEH-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotinylated Acetyl-Histone H4 (Lys5, 8, 12, 16) peptide binding to GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) after 30 mins by Alphascreen method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 454.57, ALogP 4.96, HBA 5, HBD 0, PSA 60.13, QED 0.44
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N[C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c12
InChIKey: FDLNIALCQCFXKJ-CRYJXSNHSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.28, ALogP -1.32, HBA 8, HBD 6, PSA 164.1, QED 0.4
Compound (SMILES): O=C(O)C(=O)O.Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIKey: YXYBIBXEAJZXHD-DTLWVWSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 797.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.5, ALogP 4.05, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCC[C@@H](CO)C3)c12
InChIKey: YDGQZYCXWPQCTM-SNVBAGLBSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Binding affinity to full length recombinant human biotin-labeled KHK by SPR assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.31, ALogP 1.48, HBA 4, HBD 2, PSA 65.04, QED 0.84
Compound (SMILES): CCc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: PCIGKTNDEWWZFF-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.38, ALogP 5.8, HBA 4, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncc3nnn([C@@H](C)c4ccc(F)cc4)c3c2c1
InChIKey: SXVZDCHOUFELTJ-ZDUSSCGKSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in insect cells using ERMRPRKRQGSVRRRV peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.42, ALogP 5, HBA 6, HBD 0, PSA 69.63, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1CCCN1CC2
InChIKey: MVIOZTSBCZNBFR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.4, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC1(C)SCc2cccc(c2)CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: AADURMDVQBQCAB-HIFPYCRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 292.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 749.96, ALogP 2.9, HBA 9, HBD 7, PSA 199.95, QED 0.19
Compound (SMILES): O=C(CC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: OSBMBUVYRFZYLM-VWLOTQADSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.6, ALogP 3.55, HBA 4, HBD 4, PSA 114.53, QED 0.33
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: IBDOODOEDXIXTC-GKVSMKOHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.52, ALogP 6.62, HBA 4, HBD 1, PSA 62.13, QED 0.36
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccnn3C)nc2)c1
InChIKey: FBPYPRPJLHNEMJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 264.33, ALogP 2.78, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: DAIVKPCIFVVSGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): O=C1/C(=N/OCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: SRSRXUGMICPDQE-OKXWJOIISA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.54, ALogP 3.28, HBA 5, HBD 0, PSA 54.37, QED 0.53
Compound (SMILES): CCn1nc(-c2cccc3ccccc23)cc1-c1ncccn1
InChIKey: HZPDRJMICVRKLJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 300.37, ALogP 4.18, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2cc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)ccc12
InChIKey: QUQIBOOPHFOKQS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.37, ALogP 4.06, HBA 5, HBD 0, PSA 45.92, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)oc2c1
InChIKey: ZZWOZHZSVXUNSZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.39, ALogP 1.97, HBA 6, HBD 2, PSA 65.69, QED 0.84
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1N(C)C
InChIKey: NNIIWFQPWSPYRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCNCC2)c2ccc(C#N)cc2)cc1
InChIKey: HMCKHMLHKAVWGP-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 412.52, ALogP 1.93, HBA 5, HBD 2, PSA 102.3, QED 0.75
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN(C)CCCCN(C)Cc4ccccc4)c3)c(=O)n12
InChIKey: MZCSWWRTOMUDSB-VWLOTQADSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 >= 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 620.83, ALogP 6.1, HBA 10, HBD 2, PSA 115.58, QED 0.15
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2cnc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: QZVBLNIFHQHIJS-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 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 500.58, ALogP 1.41, HBA 9, HBD 1, PSA 130, QED 0.61
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)NCCC[N+](C)(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C([O-])C(F)(F)F
InChIKey: GVZGOSFJBNSEFH-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 29550 nM (pChEMBL 4.53000020980835)
Descriptors: MW 681.85, ALogP 6.27, HBA 8, HBD 1, PSA 82.45, QED 0.09
Compound (SMILES): Cc1cc(=O)oc2c([N+](=O)[O-])c(OS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)ccc12
InChIKey: NSOYMAVALQUTEV-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.77, ALogP 3.34, HBA 9, HBD 0, PSA 159.86, QED 0.25
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: GIHCIISAAHBDCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from human CB2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 469.67, ALogP 7.9, HBA 4, HBD 3, PSA 90.39, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(F)c3)c2s1)NO
InChIKey: VMZVONJRTAFTIF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human GST fused His6-tagged HDAC1 expressed in baculovirus infected High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate measured after 24 hrs
Measurement: IC50 = 73.73 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.49, ALogP 4.36, HBA 7, HBD 4, PSA 116.24, QED 0.22
Compound (SMILES): COc1ccc(CCNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: VFNGLFSCRLQIGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 364.45, ALogP 3.88, HBA 6, HBD 2, PSA 68.3, QED 0.63
Compound (SMILES): COc1ccc(OCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: YCOZAIDBWRWYKU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 462.55, ALogP 4.23, HBA 8, HBD 0, PSA 74.78, QED 0.39
Compound (SMILES): CN(C(=O)/C=C/c1cccnc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: MJQQGPAZUMCRLT-NLDXTBRHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-dhfr(-) cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.6, ALogP 2.38, HBA 7, HBD 3, PSA 106.36, QED 0.54
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)sc3cc(O)ccc23)cc1
InChIKey: FEDWJIBGFMNAAB-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.44, ALogP 6.16, HBA 4, HBD 2, PSA 66.76, QED 0.4
Compound (SMILES): CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
InChIKey: UMYATHACFZUSIJ-BBDZFPCASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Mus musculus
UniProt: P28843
Assay: Inhibition of ob/ob mouse plasma DPP4
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 592.62, ALogP 1.99, HBA 6, HBD 5, PSA 162.06, QED 0.21
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(C)(C(=O)O)CC4)=NO3)C2)cc(OC)c1-c1ccc(F)cc1
InChIKey: PMQLSSFWWXQWJY-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 511.59, ALogP 4.37, HBA 7, HBD 1, PSA 83.83, QED 0.59
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-WCRBEADLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1814.26
Compound (SMILES): Nc1nc(-c2ccc(OCc3ccccc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: KKJMQBKYGSOHGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): O=c1c(/C=N/c2ccc(Cl)cc2O)coc2ccccc12
InChIKey: VKECLISEUOPIOD-QGMBQPNBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 299.71, ALogP 3.9, HBA 4, HBD 1, PSA 62.8, QED 0.73
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFWWWKWUCDUISA-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of BRPF3 (592 to 711 residues) (unknown origin) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.48, ALogP 3.06, HBA 6, HBD 1, PSA 84.54, QED 0.51
Compound (SMILES): CCc1ccc2c(CC(=O)O)c(C)n(Cc3ccc(S(C)(=O)=O)cc3)c2n1
InChIKey: QKTZDUXKWPIHAY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.47, ALogP 2.99, HBA 5, HBD 1, PSA 89.26, QED 0.7
Compound (SMILES): Fc1ccc(C(OCCN2CCN(c3cccc(Cl)c3)CC2)c2ccc(F)cc2)cc1
InChIKey: SZHGPSPMOLWMTN-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 = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 442.94, ALogP 5.55, HBA 3, HBD 0, PSA 15.71, QED 0.48
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](CCC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: LOOQTQKYFNNQSV-BHVANESWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 664.81, ALogP 6.8, HBA 5, HBD 3, PSA 111.1, QED 0.06
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1ccccc1OCCF.Cl
InChIKey: WJBXLZWYTOSQRC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 347.41, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): COC(=O)[C@]12CC[C@@H]([C@@H](C)N)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: BPAOPCJIWHFMFP-LAJFLCPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Uncompetitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Cornish-Bowden plot method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.78, ALogP 6.52, HBA 5, HBD 1, PSA 78.62, QED 0.43
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2Cc3ccccc3N2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: BPGOESROVOSMPG-CVXAHBFTSA-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 832.96, ALogP 1.3, HBA 8, HBD 9, PSA 265.17, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: ZRECLGSRJGWTGF-PVGXVSIXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 3391.8
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3cc(NC(=O)C4CC4)ncn3)c(=O)n21
InChIKey: PBFMGCZSHKQYOU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 354.37, ALogP 1.17, HBA 7, HBD 3, PSA 118.01, QED 0.76
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2)ccc1OCCCCCCCCCCN(C)C
InChIKey: YCMQYVCSBIXFBB-CZIZESTLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 20580 nM (pChEMBL 4.690000057220459)
Descriptors: MW 452.64, ALogP 6.41, HBA 4, HBD 1, PSA 50.8, QED 0.24
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5ccco5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RSWOHMDZHKBLBZ-MEQWQQMJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 447.84, ALogP 0.68, HBA 13, HBD 3, PSA 162.06, QED 0.36
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3Br)CC2)nc2ccsc12
InChIKey: DPXYCURQGLYILK-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 45.1 nM (pChEMBL 7.349999904632568)
Descriptors: MW 574.55, ALogP 7.48, HBA 7, HBD 1, PSA 74.07, QED 0.23
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OCc2ccccc2)c(O)c1
InChIKey: RVYBRTGCJMPGLU-PXLXIMEGSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 514.6, ALogP 5.13, HBA 7, HBD 2, PSA 79.62, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NCCC(=O)NC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: XCVIXZRNZRDCKE-VCZGOYMNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human GFP-fused ERbeta LBD (259 to 498 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1553.81
Compound (SMILES): CCN(CC)c1cncc(C#Cc2cc(C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)c1
InChIKey: FWEURUCUGPUEKK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 563.67, ALogP 5.65, HBA 5, HBD 1, PSA 51.71, QED 0.38
Compound (SMILES): Nc1ncnn2c(-c3cccc(N4CCOCC4=O)c3)cc(-c3ccnn3CC(F)(F)F)c12
InChIKey: IMDGJJWMDCENIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.42, ALogP 2.77, HBA 8, HBD 1, PSA 103.57, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VCDHNQMKKAXJMF-NFGXINMFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 772.65, ALogP -0.25, HBA 7, HBD 9, PSA 250.07, QED 0.04
Compound (SMILES): CC1(C(=O)N2CC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)COC1
InChIKey: BNDVRMMWXZWPSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 551.53, ALogP 3.61, HBA 8, HBD 2, PSA 127.74, QED 0.39
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccco3)nc3sc(C)c(C)c23)C1=O
InChIKey: QBHLSUUVKJJDTA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 101.6 nM (pChEMBL 6.989999771118164)
Descriptors: MW 354.39, ALogP 3.21, HBA 7, HBD 1, PSA 88.33, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cc(-c2ccccc2)cc(-c2ccccc2)c1)CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: RAXDQSLZABPHNA-GVBYMILNSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 2565 nM (pChEMBL 5.590000152587891)
Descriptors: MW 625.75, ALogP 6.38, HBA 4, HBD 4, PSA 135.51, QED 0.11
Compound (SMILES): O=c1c2c(F)cc(C3CC3)cc2ccn1-c1cccc(-c2ccnc3[nH]c(-c4ccc(CN5CCOCC5)cc4)cc23)c1CO
InChIKey: OYJVCWXWKOVGBX-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 600.69, ALogP 6.54, HBA 6, HBD 2, PSA 83.38, QED 0.22
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl
InChIKey: BDINUPBROUJUMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3 binding to recombinant MBP-fused MCL1 (172 to 318 residues) (unknown origin) in presence of BSA by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2c(C)cccc21
InChIKey: QEYTWOKTXVEPQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 394.9 nM (pChEMBL 6.400000095367432)
Descriptors: MW 385.51, ALogP 3.11, HBA 5, HBD 1, PSA 73.1, QED 0.74
Compound (SMILES): Fc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: QQILDJITENLYIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 280.27, ALogP 2.56, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)ccc1N1CCN(C)CC1.[I-]
InChIKey: TXLZPXNCLOPJPI-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.66, ALogP 3.35, HBA 5, HBD 0, PSA 26.07, QED 0.53
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCC1CCCCC1)c1nnnn1-c1ccc(Cl)cc1
InChIKey: JBVUBUHDQUZJTO-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDMX (1 to 134 residues) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 499.4, ALogP 5.41, HBA 6, HBD 3, PSA 108.72, QED 0.31
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)OCC2
InChIKey: OLZWUYBINLEAPW-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.101 nM (pChEMBL 10)
Descriptors: MW 495.5, ALogP 5.38, HBA 5, HBD 1, PSA 65.38, QED 0.37
Compound (SMILES): CS(=O)(=O)N1CCO[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: MPCBXJASUBLGMA-HNNXBMFYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) phosphorylation expressed in HEK293 cells by ELISA
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.52, ALogP 2.12, HBA 7, HBD 2, PSA 117.28, QED 0.64
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: AMUFSGPBIFOSNV-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.34, ALogP 3.6, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: ZYNUWSFRZCRKSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Binding affinity to recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL in presence of SAM by isothermal titration calorimetry
Measurement: Kd = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 401.56, ALogP 4.15, HBA 7, HBD 2, PSA 71.54, QED 0.58
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: DPQVXMOIEVMPBL-RONPGKLQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human matriptase (596 to 855 residues) expressed in Escherichia coli using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 685.85, ALogP 2.84, HBA 8, HBD 7, PSA 199.39, QED 0.04
Compound (SMILES): CC1C=C(c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(N3CCN(C4COC4)CC3)cc2)C1=O
InChIKey: UEJDTVRMMKWLNJ-UHFFFAOYSA-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 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 648.81, ALogP 4.28, HBA 9, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): CCCCC(CCCC(=O)NO)CCC(=O)Nc1ccccc1
InChIKey: PSPFIERZLSJDCS-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) by ELISA-based assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.43, ALogP 3.89, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CCCCCCNC(=O)c1ccc2c(c1)nc(Cc1ccc(OCC)cc1)n2CCC(C)C
InChIKey: WHYLVIPFMDFEFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membranes after 3 hrs by scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.64, ALogP 6.38, HBA 4, HBD 1, PSA 56.15, QED 0.31
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(O)ccc21
InChIKey: CGIHQAWWLCUMCX-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.25, ALogP 2.59, HBA 5, HBD 1, PSA 84.58, QED 0.51
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1CCC2
InChIKey: WAESMQNHFQFPCW-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin stimulated INSR phosphorylation in human HeLa cells preincubated for 1 hr followed by insulin addition measured after 5 mins by Western blot analysis
Measurement: EC50 = 1005 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 2.35, HBA 9, HBD 2, PSA 107.01, QED 0.62