lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OC(F)(F)O2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MQVYGJYJHLBMAT-MUGJNUQGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.59, ALogP 1.85, HBA 8, HBD 3, PSA 152.37, QED 0.32
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2cccc3ccccc23)s1
InChIKey: JHLDVUUTMWSEMF-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence based microplate reader assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.37, ALogP 3.36, HBA 4, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): NC(=O)NCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: XBTYMLUAYWLUCT-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 706.25, ALogP 5.52, HBA 10, HBD 3, PSA 149.1, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O
InChIKey: GKVOVXWEBSQJPA-UONOGXRCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 258.36, ALogP 4.42, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCCC5=O)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: JKMPPFJOKQMACK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Inhibition of MST2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 560.1, ALogP 4.65, HBA 8, HBD 2, PSA 119.03, QED 0.26
Compound (SMILES): COc1ccc(CC(O)CN2CCCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: XSNSNFDZNYLISW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat brainstem incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 542.69, ALogP 4.42, HBA 5, HBD 1, PSA 59, QED 0.36
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2
InChIKey: BBAADHSKLBRJIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by Lance ultra assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 502.58, ALogP 2.46, HBA 9, HBD 3, PSA 116.77, QED 0.48
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCC(c3ccccc3)c3ccccc3)ccc(O)c2N1
InChIKey: ABJCLTVEKQZPAA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 418.49, ALogP 3.57, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: AEUYIACTXZUMHZ-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.38
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: IVCVEUVKOPZGEI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of Metallo-beta-lactamase NDM-1 (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 452.46, ALogP 2.67, HBA 6, HBD 3, PSA 126.65, QED 0.56
Compound (SMILES): CCOc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: TXMGKNVONZFJGA-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 286.33, ALogP 2.81, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: MSBZSKADPXRCSH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver using luciferin-IPA as substrate microsome preincubated with compound for 10 mins followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 695.78, ALogP 6.7, HBA 9, HBD 2, PSA 126.24, QED 0.16
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)NCc1ccccc1
InChIKey: PRZSMYDCTDEWSN-SFHVURJKSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.94, ALogP 2.56, HBA 4, HBD 5, PSA 122.76, QED 0.14
Compound (SMILES): O=C(OCCCCn1cccc1C(=O)c1ccccc1Cl)c1ccccc1
InChIKey: NURQWTJKNLREAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 5.01, HBA 4, HBD 0, PSA 48.3, QED 0.31
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)c(C)nc21
InChIKey: SJUCQFPJGCKBQX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 3.36, HBA 8, HBD 2, PSA 115.09, QED 0.49
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: MFTRLHOLYPZODT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 370.46, ALogP 3.3, HBA 7, HBD 2, PSA 93.44, QED 0.65
Compound (SMILES): COc1cccc(CNc2nc(C3CC3)no2)c1
InChIKey: HLGYMTZAYXGESI-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Antagonist activity at human MT2 receptor by BRET assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 245.28, ALogP 2.57, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): CCCCCn1cccc1C(=O)c1ccc(C)cc1
InChIKey: HFGMLGJMJLNXAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 4.22, HBA 2, HBD 0, PSA 22, QED 0.56
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccccc1Br
InChIKey: DJKDHAGGJFEMAU-DNTJNYDQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.14, ALogP 3.98, HBA 5, HBD 1, PSA 98.82, QED 0.42
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OC[C@H](O)[C@@H](O)CF)cc12
InChIKey: BIEPKNNSCPIQDM-IGNZVWTISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.42, ALogP 0.79, HBA 7, HBD 3, PSA 135.78, QED 0.52
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NORRDWRSNUOCBV-XCIZWWPASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged human CRBN by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 819.91, ALogP 5.36, HBA 11, HBD 1, PSA 145.98, QED 0.24
Compound (SMILES): COc1ccc(CNc2ccccc2[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: BOHXXUWIWNDWNL-CFHHNRIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 125.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: CMSLMETZNCRLFZ-QFWOEDSFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 33908 nM (pChEMBL 4.46999979019165)
Descriptors: MW 610.71, ALogP 6.26, HBA 9, HBD 2, PSA 127.8, QED 0.2
Compound (SMILES): CCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(C)c2c(N)ncnc21
InChIKey: YHRHHMKECWHDJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 418.89, ALogP 4.1, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): CC(Oc1ccccc1C1CC1)C(=O)N[C@H]1CCNC[C@@H]1F
InChIKey: WMIYGEKCPSTVIE-CNSWMUILSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 306.38, ALogP 2.15, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(CC4CCOCC4)CC3)c(n1)N2
InChIKey: NQSLOMAYSOUYFR-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 503.61, ALogP 3.07, HBA 9, HBD 3, PSA 124.43, QED 0.54
Compound (SMILES): COc1ccc(C2COc3cc(OCc4c(C)cc(C)cc4C)ccc3C2=O)cc1
InChIKey: RNPMBRVHVZNARZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Inhibition of human TRPV3 by whole-cell patch clamp method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.49, ALogP 5.56, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CN3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WZSQSANYFAMVOB-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 834.01, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): CN1CC=C(c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)CC1
InChIKey: YXWUOTFKHVEFBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 420.46, ALogP 4.3, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1C[C@H]2CC[C@@H](C1)[C@@H]2N
InChIKey: GJMVLMAOGOJJAE-FVCICTRLSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.49, ALogP 2.96, HBA 8, HBD 3, PSA 135.94, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(CCCCC4CN(CCCCC(=O)Nc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)N=N4)c4ncnc(N)c34)cc2)no1
InChIKey: LVPQPNLLAWYWCR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Mus musculus
UniProt: Q00342
Assay: Inhibition of FLT3 ITD mutant in mouse BaF3 cells
Measurement: IC50 = 7.85 nM (pChEMBL 8.109999656677246)
Descriptors: MW 857.98, ALogP 6.4, HBA 14, HBD 5, PSA 247.43, QED 0.06
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccc(Br)cn1
InChIKey: FWMROERRPLJSIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 559.01, ALogP 4.81, HBA 6, HBD 1, PSA 103.6, QED 0.21
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cnc3C(C)(C)O)C2)c2nc(C)c(C)nc21
InChIKey: VJZGJJHEEQMXDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 3426 nM (pChEMBL 5.460000038146973)
Descriptors: MW 489.58, ALogP 3.02, HBA 9, HBD 3, PSA 135.32, QED 0.4
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(N(C)C)cc2)NC1=O
InChIKey: GCGSLUHPRFVNGO-XTGJAHIBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.89, ALogP 4.99, HBA 5, HBD 4, PSA 119.64, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)c(F)c2)n1
InChIKey: JZORFWRZZRNPER-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of wild type TRKB (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccccc4O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LPEHCOVNPJPXQT-YXDXVGDMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 221.4 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.74, ALogP 6.05, HBA 6, HBD 2, PSA 80.26, QED 0.35
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(OCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: QRJCYDQKIHFVQC-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human recombinant HDAC6 (1 to 1215 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 600.6, ALogP 1.58, HBA 11, HBD 4, PSA 174.9, QED 0.13
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC)cc3)nc3ccccc3c2[nH]1
InChIKey: FXGQGAORSWRBFP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 523.77, ALogP 8.84, HBA 4, HBD 3, PSA 65.63, QED 0.11
Compound (SMILES): COc1cccc([C@H]2C(=O)N(C3CCN(C(=O)n4cncn4)CC3)[C@@H]2c2cccc(OC)c2)c1
InChIKey: COQCIWLOVFZURQ-DHIUTWEWSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 = 1435 nM (pChEMBL 5.840000152587891)
Descriptors: MW 461.52, ALogP 3.1, HBA 7, HBD 0, PSA 89.79, QED 0.54
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1ccc(O)c(F)c1
InChIKey: OKBMPHGOGUDZCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced wild type rat mGlu7 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 at 3 uM
Measurement: EC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 343.12, ALogP 3.69, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RJBLHAMXODQZMM-YDPTYEFTSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of C-terminal 10-His tagged human recombinant HGFA (Gln36 to Ser655 residues) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 754.91, ALogP 2.75, HBA 9, HBD 7, PSA 217.49, QED 0.05
Compound (SMILES): N=C(Nc1ccc2c(c1)CNCC2)c1cccs1
InChIKey: YAUBARALXQKENX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS in RAW264.7 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 257.36, ALogP 2.83, HBA 3, HBD 3, PSA 47.91, QED 0.57
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCC(=O)O)cc3)nc3ccccc3c2[nH]1
InChIKey: ZXYKWVISFGDTRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538.74, ALogP 9.1, HBA 4, HBD 3, PSA 90.9, QED 0.1
Compound (SMILES): CCCC(CCC)c1nc2c(Oc3ccccc3)nc3ccccc3c2[nH]1
InChIKey: HJRYSHKBWWEXLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 359.47, ALogP 6.59, HBA 3, HBD 1, PSA 50.8, QED 0.4
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2ccccc2)n1)c1nccs1
InChIKey: MCMAMVFLTAFBCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
Descriptors: MW 443.54, ALogP 3.67, HBA 9, HBD 2, PSA 91.99, QED 0.47
Compound (SMILES): CN1CCN(C(c2ccc(O)nc2)c2nnnn2CCc2ccccc2)CC1
InChIKey: IOOLBHAMVOZBEG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Positive allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.47, ALogP 1.35, HBA 8, HBD 1, PSA 83.2, QED 0.69
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)CN4CCOCC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LBZGKECCBYGEHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 710.86, ALogP 3.33, HBA 11, HBD 2, PSA 143.69, QED 0.21
Compound (SMILES): CNC(=O)Oc1cc2c(cc1F)nc(-c1ccc3ccccc3c1)n2-c1ccnc(N[C@@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: BPAKBBJBLXVUPC-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 579.64, ALogP 5.31, HBA 8, HBD 2, PSA 114.27, QED 0.28
Compound (SMILES): CC1CCN(c2cc(Cl)nc(OCCC(=O)O)n2)c2cc(Cl)ccc21
InChIKey: YBFGDRVCYGBRMC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.25, ALogP 4.28, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: VQQRUWOWUGNUSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 553.75, ALogP 8.59, HBA 5, HBD 3, PSA 91.93, QED 0.13
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: MJXIXQYIMFYSNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 450.92, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ncc(CNc3ccccc3)s2)cc1
InChIKey: RBVOLVRZLYKTAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.51, ALogP 5.26, HBA 5, HBD 3, PSA 80.04, QED 0.39
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)OC[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: LVYZBDLUUNXTHZ-MRXNPFEDSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 530.57, ALogP 4.71, HBA 11, HBD 1, PSA 130.47, QED 0.34
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VPDNRKHEKKMOBV-UDVPIEQESA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1998.21
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccc(OCc3ccccc3)cc2)c(Cl)cc1Cl
InChIKey: APKRUFZWCXUXRY-BRJLIKDPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 479.34, ALogP 4.41, HBA 6, HBD 1, PSA 108.05, QED 0.31
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCNCC3)c(n1)N2
InChIKey: SKHIHHSSPXZOHA-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.46, ALogP 1.93, HBA 8, HBD 4, PSA 123.99, QED 0.56
Compound (SMILES): O=C(c1ccccc1Cl)c1cccn1CC12CC3CC(CC(C3)C1)C2
InChIKey: TZAYRALGHBBCCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 353.89, ALogP 5.59, HBA 2, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1cccc(OC(F)(F)C(=O)N[C@H]2CCNC[C@@H]2C)c1
InChIKey: NYKUYPQRUATFLJ-AAEUAGOBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]somatostatin from human SSTR1 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 298.33, ALogP 2.08, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cc[nH]n4)cnc4[nH]ccc34)CC2)cc1
InChIKey: QSHVZAGPZCYJAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 3637 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1F)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: UNICQUXWGGDNLF-WIOPSUGQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using Z-Arg-Arg-pNA as substrate incubated for 60 mins
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): CCCCCc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: FGXQPGLJMDLYGF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in doxycycline induced Flp-In-T-REx-293 cells transfected with GalphaI preincubated for 15 mins in presence of IBMX followed by forskolin stimulation for 45 mins by time-resolved fluorescence assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 257.33, ALogP 3.48, HBA 2, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: HWBJMURCMNTDLJ-ZNZOAAGHSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 12 mins by SPE-MS analysis
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 2138.51
Compound (SMILES): O=C(Nc1cccc(CO)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: RYCTYVZOVFRZQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.36, ALogP 3.42, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1
InChIKey: FOOBTRPSYPGQSN-SFHVURJKSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.56, ALogP 3.45, HBA 7, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: VLSUJPZNHYSAPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 539.03, ALogP 2.88, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1
InChIKey: HDZDBBPCPFBOFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 572.49, ALogP 3.57, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): O=C(NCCc1ccccc1)c1nc2ccc(O)cc2s1
InChIKey: LDHPSIYEMKBZIA-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-syn (unknown origin) aggregation incubated for 24 hrs by ThT fluorescence based assay
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 298.37, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CS(=O)(=O)C[C@H]1CN(C2CCN(c3cc(Cl)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: IBYFODJPVIGQDW-FCHUYYIVSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 498.48, ALogP 3.71, HBA 6, HBD 0, PSA 62.74, QED 0.61
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cccn1Cc1ccc(F)cc1
InChIKey: IPNYVNZECJJLDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.45, ALogP 4.37, HBA 2, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): NC(=O)c1cn(CCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nn1
InChIKey: IFBYXIJVNATMHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG in HEK293 cells measured after 5 mins by patch-clamp assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.96, ALogP 3.12, HBA 6, HBD 1, PSA 89.93, QED 0.66
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)c(Cl)c1
InChIKey: RSUIEUWUPPVSIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 259.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 510.38, ALogP 3.41, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): COc1cc(SC(F)F)c(OC)cc1CCN.Cl
InChIKey: YSVOKVXGNSOLHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 263.31, ALogP 2.52, HBA 4, HBD 1, PSA 44.48, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: PZKGSVYNVAEKGQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 566.59, ALogP 6.46, HBA 7, HBD 2, PSA 103.59, QED 0.22
Compound (SMILES): CCCCC(CCCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1
InChIKey: RQTZMKDLVJQOEB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.44, ALogP 7.92, HBA 3, HBD 2, PSA 53.6, QED 0.22
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3c(cccc3=O)C2)c2nc(C)c(C)nc21
InChIKey: QZKCNMPFOPTCFJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.52, ALogP 2.76, HBA 8, HBD 2, PSA 119.27, QED 0.48
Compound (SMILES): COC(=O)C1(NC(=O)N[C@]2(C)CC[C@]3(C)CC[C@]4(C)C5=CC=C6C(=CC(=O)C(O)=C6C)[C@]5(C)CC[C@@]4(C)[C@@H]3C2)CCC1
InChIKey: VRZYWQDMGPXURI-ZIMIRHEFSA-N
Target: Thioredoxin-dependent peroxide reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30048
Assay: Inhibition of recombinant PRDX3 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.78, ALogP 6.76, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCOCC5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: LPNYPGSVVFRVQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 562.12, ALogP 4.36, HBA 9, HBD 2, PSA 111.19, QED 0.26
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(CO)c3)cc12
InChIKey: LWQCQOGXFTTXLY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 352.44, ALogP 2.98, HBA 5, HBD 2, PSA 74.27, QED 0.74
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCN(C)C2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: FEQUYKBTEQXJQA-GFCCVEGCSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.95, ALogP 2.7, HBA 7, HBD 1, PSA 71.64, QED 0.7
Compound (SMILES): O=C(NCCO)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(O)cc1
InChIKey: LJMIZTSHKOKOFB-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 1.07, HBA 4, HBD 3, PSA 89.87, QED 0.78
Compound (SMILES): CN1C(=O)C(=Cc2ccc(S(N)(=O)=O)cc2)C(=O)N(C)C1=O
InChIKey: UNJOGMGWOARMQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 323.33, ALogP -0.23, HBA 5, HBD 1, PSA 117.85, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: SVJFIIMJBUFFGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 490.56, ALogP 2.19, HBA 6, HBD 2, PSA 144.07, QED 0.44
Compound (SMILES): CN(C)C1CN(Cc2ccc(NC(=O)c3ccc(OCCC(F)(F)F)c([N+](=O)[O-])c3)cc2C(F)(F)F)C1
InChIKey: KLHLSKWJVKEYCK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to CM5 sensor chip immobilized SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 11790 nM (pChEMBL 4.929999828338623)
Descriptors: MW 534.46, ALogP 4.94, HBA 6, HBD 1, PSA 87.95, QED 0.28
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)cn2)c2ncn(C)c2n1
InChIKey: UEFBECCKJTVZES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged recombinant human JAK2 (808 to 1132 residues) expressed in insect cells using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by plate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 442.48, ALogP 3.31, HBA 10, HBD 1, PSA 114.01, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc3nc2Nc2ccc(C)c(c2)OC/C=C\CN3)CC1
InChIKey: UEMPFKOYBHCUIG-QVIWBNHYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 535.69, ALogP 3.64, HBA 8, HBD 4, PSA 120.51, QED 0.38
Compound (SMILES): Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: KDMKQNJDFWYSKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 117.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2Cl)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ORZUFNOOMDCXOS-KDXMTYKHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 854.43, ALogP 8.46, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-NXEZZACHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis HGPRT by spectrophotometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVIADIKKTBFNCC-SVMMDPMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 526.72, ALogP 5.91, HBA 5, HBD 1, PSA 42.96, QED 0.46
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: JHZJBMRRFXYWAC-MEFIJNBOSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to GST-tagged human CRBN by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 833.94, ALogP 5.43, HBA 11, HBD 1, PSA 145.98, QED 0.23
Compound (SMILES): O=C(CCCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: QHCZQBPIZLCCPM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at C-terminal RLucII-fused human ER-alpha expressed in HEK293T cells co-expressing CoA-YFP-fused LXXLL coactivator motif from NCOA2 in presence of E2 by BRET assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 586.75, ALogP 6.98, HBA 7, HBD 3, PSA 99.1, QED 0.07
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NC(=N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: QPAVDBKPIQERNE-UJIQNNOBSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3186.68
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: LFZSIMYZENEGOC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(=O)OC
InChIKey: USRIDQGNNQPOHX-DNVCBOLYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 376.47, ALogP 4.1, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): C[C@@H](c1cnn(C)c1)n1cc(C(F)(F)F)cc(-c2cccc([C@]3(c4nncn4C)C[C@@H](C)C3)c2)c1=O
InChIKey: QRNMXYQPWPALPI-XOWTYJCDSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of cCbl (unknown origin) by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.54, ALogP 4.72, HBA 7, HBD 0, PSA 70.53, QED 0.4