lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1
InChIKey: QJSDPLBJLHJTJP-FQEVSTJZSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal His-Avi tagged recombinant human FGFR3 (447 to 761 residues) expressed in an Sf9 infected baculovirus expression system using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.54, ALogP 3.68, HBA 8, HBD 1, PSA 95.57, QED 0.47
Compound (SMILES): N[C@H]1C[C@@H]1c1ccccc1F
InChIKey: ZIOFMQVJOFSLSH-APPZFPTMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) (172 to 833 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 151.18, ALogP 1.64, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): COc1cccc(Cn2cc(COc3ccc(F)cc3C=O)nn2)c1
InChIKey: CYKGEFAYEZMOJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 341.34, ALogP 2.87, HBA 6, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c(Nc3ccc(F)c(Cl)c3)ncnc12
InChIKey: LBSCIFOFCMWXSU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 30 min in presence of ATP by fluorescence based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.78, ALogP 4.8, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1cccc(CC(=O)N(CC2CC2)C2CCCc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc32)c1
InChIKey: INSNGTFXDDOTII-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 681.86, ALogP 6.73, HBA 6, HBD 1, PSA 105.25, QED 0.18
Compound (SMILES): CC(C)c1n[nH]c2c(NCc3ccc(-c4cnccn4)cc3)nc(SCCN)nc12
InChIKey: ORQQCLLJNPKLIL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E1 (unknown origin) expressed in Sf9 cells using histone H1 as substrate in presence of ATP and [gamma33-P]ATP by radioisotope filter binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.55, ALogP 3.6, HBA 8, HBD 3, PSA 118.29, QED 0.29
Compound (SMILES): O=C(Cc1cc2ccccc2[nH]1)Nc1cccc(O)c1
InChIKey: UODUNKCMTRULAK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 266.3, ALogP 3.05, HBA 2, HBD 3, PSA 65.12, QED 0.68
Compound (SMILES): FC(F)(F)c1cc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)ccn1
InChIKey: OEBUFTMNIGZDAG-PHIMTYICSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 411.82, ALogP 4.03, HBA 7, HBD 2, PSA 80.03, QED 0.67
Compound (SMILES): CN(C(=O)C1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)c1cc(O)c(O)c(O)c1)c1ccccc1
InChIKey: RVVNHTMVNCVGEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 536.57, ALogP 1.85, HBA 8, HBD 3, PSA 162.48, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CN3CCC(C(=O)O)CC3)cc2)ncc1Cl
InChIKey: JBJFQWGACDENKJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.161 nM (pChEMBL 9.789999961853027)
Descriptors: MW 587.1, ALogP 4.53, HBA 9, HBD 4, PSA 153.62, QED 0.27
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C[C@@H](Cc1ccc(F)cc1)C2)c1ccc(F)cc1
InChIKey: HYJHQVKMJDLRRC-AEMJNJESSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 357.44, ALogP 4.48, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nn(-c2cccnc2)c2cc(Cl)ccc12
InChIKey: VGSSLTPCGYPSOR-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: ZFJPECUVCWNWGO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovirus expression system using TK as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 348.39, ALogP 4.16, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): Cc1ccc2[nH]ncc2c1-c1nc(N2CCOC[C@H]2C)c2cc(-c3ccnn3C)ccc2n1
InChIKey: NEDATCHPYRRFDX-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.52, ALogP 4.11, HBA 7, HBD 1, PSA 84.75, QED 0.46
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: GMAGOQZMNBRPOU-OMCISZLKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 32530 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.76, ALogP 2.47, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): CN(CC(=O)NCc1ccccc1C(F)(F)F)c1cn[nH]c(=O)c1Cl
InChIKey: SAVMJUHJYRVYDB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.75, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2Nc2nnc(-c3ccccc3)o2)c(F)c1
InChIKey: QFWADSLRJZHARC-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.36, ALogP 2.72, HBA 6, HBD 2, PSA 89.28, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C#N
InChIKey: MMJSYXDNAHIHQT-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.46, ALogP -1.11, HBA 12, HBD 4, PSA 198.5, QED 0.35
Compound (SMILES): O=C(CS)Nc1ccccc1Cl
InChIKey: YWEROQPLZVORDW-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 201.68, ALogP 2.21, HBA 2, HBD 2, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(CC2(CCC(=O)NCCn3ccc4ccccc43)CCC(=O)N2)c2ccccc12
InChIKey: XNSYIOZTLGGOCZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of Fluormone AL Green from GST/His-tagged recombinant rat Androgen receptor LBD incubated for 5 hrs by fluorescence polarization assay
Measurement: EC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 469.59, ALogP 4.59, HBA 4, HBD 2, PSA 72.36, QED 0.38
Compound (SMILES): CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3ccc(-c4c(F)cccc4OC)cc32)c1
InChIKey: HAJATNVPKUEJBO-QNGOZBTKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) by FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 476.55, ALogP 4.39, HBA 4, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): Cn1ccc2ncnc(Nc3ccc(F)cc3O[C@@H]3CCCOC3)c21
InChIKey: WSLNKDCNHNOGHL-CYBMUJFWSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of Mnk2 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.37, ALogP 3.41, HBA 6, HBD 1, PSA 61.2, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(C(=O)NC3CCN(C(C)C)CC3)cc3ccccc32)cc1
InChIKey: LWOAJWBDJIQDET-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 432.57, ALogP 4.19, HBA 4, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): COc1cc(NS(=O)(=O)c2sc3cc(Cl)ccc3c2C)ccc1N1CCNCC1
InChIKey: HPHUGNQZKJGFHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in CHO cell membranes incubated for 120 mins by scintillation counter method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): Cc1c(CC#N)ccnc1-c1cc(N)cc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)C2)CN3)c1
InChIKey: AXQWNZMEPQAVGZ-SVBPBHIXSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) assessed as inhibition constant by Lanthascreen binding assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 468.99, ALogP 5.8, HBA 6, HBD 2, PSA 111.41, QED 0.47
Compound (SMILES): C[C@]1(CO)COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: RLZVCLAEDYKXPN-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 3613 nM (pChEMBL 5.440000057220459)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): COc1ccc(C(=O)CCCN2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIKey: RJABKUPOSGJZEF-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.36, ALogP 4.4, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): c1ccc2c(CCCN(CCC3CCCCCC3)CCC3CCCCC3)c[nH]c2c1
InChIKey: DXVFVBXROXFFKZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 408.67, ALogP 7.73, HBA 1, HBD 1, PSA 19.03, QED 0.4
Compound (SMILES): Nc1ccc(C#CCN(C(=O)Cc2ncc(C(F)(F)F)cc2C(F)(F)F)c2ccc(F)cc2)nn1
InChIKey: LHFFKHVGAKIDNO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 497.37, ALogP 4.26, HBA 5, HBD 1, PSA 85, QED 0.43
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2ccc(N(C)C)cc2)n1
InChIKey: LXEWAPDCRPSDCH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.43, ALogP 2.14, HBA 6, HBD 2, PSA 95.91, QED 0.72
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3ccc(C)cc3)C2)cc1F
InChIKey: DGDPBRUTRCRWFD-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CCCCCCO2
InChIKey: PBJBCMWIKGTAQV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of CFTR F508 deletion mutant expressed in HBE cells assessed as change in short circuit current incubated for 18 to 24 hrs in presence of forskolin, amiloride and human serum by voltage-clamp based chamber assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 426.32, ALogP 3.83, HBA 7, HBD 2, PSA 107.29, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(COC1)NC2=O
InChIKey: YLCKJMOFQLTACK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 469.42, ALogP 4.18, HBA 5, HBD 2, PSA 89.55, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2F)cc1
InChIKey: GBIQEYYBFBGNOZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.52, ALogP 2.97, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): C#CCNC1CCc2ccccc2C1
InChIKey: RELIUPLDFYVMJL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate incubated for 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 185.27, ALogP 1.77, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC(=O)N1N=C(c2ccc3ccccc3c2)CC1c1ccc(-c2ccccc2)cc1
InChIKey: VMACFTQBTNAOOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 390.49, ALogP 6.2, HBA 2, HBD 0, PSA 32.67, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: FPOXUIMVWSZAIA-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 506.64, ALogP 1.62, HBA 6, HBD 3, PSA 133.91, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ncc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc1CC2
InChIKey: JGUTWKWPFHHTMA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 523.37, ALogP 7.09, HBA 6, HBD 1, PSA 94.68, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(CNC(=O)CCCCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)nn1-c1ccc(-c2ccccc2)nn1
InChIKey: MJLYJIABKSUTCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) measured by FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 741.86, ALogP 4.88, HBA 12, HBD 5, PSA 202.15, QED 0.07
Compound (SMILES): O=c1[nH]c2ccc(CCP(=O)(O)O)cc2[nH]c1=O
InChIKey: FFBYVAOYTAGQCL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.18, ALogP -0.06, HBA 3, HBD 4, PSA 123.25, QED 0.46
Compound (SMILES): Cc1oc2ncn(Cc3nnn(C[C@H](O)c4cc5ccccc5s4)n3)c(=O)c2c1C(N)=O
InChIKey: PXDPFFKXKJQMBY-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular calcium accumulation incubated for 10 mins by FLIPR-tetra assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.47, ALogP 1.38, HBA 11, HBD 2, PSA 154.95, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: AWANCHTYHZMSOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant His-tagged wild-type HIV-1 group M subtype B BH10 reverse transcriptase-associated RNase H activity harboring p66/p51 hetrodimer expressed in Escherichia coli M15 using GTTTTCTTTTCCCCCCTGAC-30 fluorescein/50-CAAAAGAAAAGGGGGGACUG-30 Dabcyl RNA/DNA template-primer as substrate incubated for 1 hr by multilabel counter plate reader analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 398.43, ALogP 3.22, HBA 5, HBD 1, PSA 71.77, QED 0.59
Compound (SMILES): CC(C)N1CCC(NC(=O)c2nn(Cc3cc(-c4ccc(Cl)s4)on3)c3ccccc23)CC1
InChIKey: PMGDUXTYSDBGSY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.03, ALogP 5.06, HBA 7, HBD 1, PSA 76.19, QED 0.41
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)C3C(C2=O)C2(Cl)C(Cl)=C(Cl)C3(Cl)C2(Cl)Cl)cc1
InChIKey: YXHJSLVOPVIKAN-GFXGDVFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 503, ALogP 4.84, HBA 4, HBD 1, PSA 69.97, QED 0.21
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: GPFXUGQUULNZPF-BETUJISGSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of human RIPK2 incubated for 120 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.41, ALogP 2.85, HBA 7, HBD 2, PSA 101.21, QED 0.74
Compound (SMILES): Clc1ccc(C#Cc2ccc(Nc3nc4ccccc4c4[nH]c(C5CCCCC5)nc34)cc2)s1
InChIKey: LJPMCVJQNGSQSI-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 0.1 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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.04, ALogP 8.02, HBA 4, HBD 2, PSA 53.6, QED 0.26
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccccc5)nc4)CC3)C2)c2ccccc21
InChIKey: BASWBJUTEYKRON-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): N#Cc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: REEAJCIZAHBQJU-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.35, ALogP 4.37, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): CC1(C)C2CC=C(CCOc3ccc(C4SCC(=O)N4Cc4ccccc4)cc3)C1C2
InChIKey: LEHIAUWRSFXRKD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 433.62, ALogP 6.22, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): CCCCC(=O)N(C)C1CCCc2ccc(NS(=O)(=O)c3cc(-c4cccc(C(=O)N(C)C)c4)ccc3OC)cc21
InChIKey: QMTDZDZRPANYIK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 577.75, ALogP 5.89, HBA 5, HBD 1, PSA 96.02, QED 0.32
Compound (SMILES): N#Cc1ccc(/C=C/CN(CCCCC(N)=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIKey: ZZXKRUHHCAWFCZ-GAAWRDILSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 506.57, ALogP 0.57, HBA 11, HBD 4, PSA 189.43, QED 0.27
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3ccc(C(F)(F)F)n3)[C@H](C)C2)cn1
InChIKey: QSPYPBJJEIJUBY-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 549.5, ALogP 3.97, HBA 9, HBD 0, PSA 89.27, QED 0.43
Compound (SMILES): Cn1cc(-c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)cn1
InChIKey: YXIOXKFXWBWEEG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 118.8 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.44, ALogP 4.6, HBA 5, HBD 1, PSA 68.62, QED 0.48
Compound (SMILES): CCS(=N)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: ILSFMMZHDVQVAW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 293.36, ALogP 4.08, HBA 3, HBD 1, PSA 50.15, QED 0.9
Compound (SMILES): S=c1[nH]nc(-c2ccc3[nH]c(-c4ccc(OCc5ccccc5)cc4)nc3c2)o1
InChIKey: CMRQBURFCFZDLJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 activity in human A549 microsomal preparation using PGH2 as substrate preincubated for 15 mins followed by substrate addition for 1 min by RP-HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.46, ALogP 5.52, HBA 5, HBD 2, PSA 79.73, QED 0.38
Compound (SMILES): Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cc(F)c(N3CCOCC3)cc12
InChIKey: NLSJUVOHWRQBOE-OAHLLOKOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 405.48, ALogP 4.27, HBA 6, HBD 1, PSA 74.07, QED 0.7
Compound (SMILES): COc1cccc(CO[C@@H]2CCC[C@H]2Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: DKXQAUQBUSRNHS-PAXAQNQPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.51, ALogP 1, HBA 11, HBD 4, PSA 144.01, QED 0.38
Compound (SMILES): Clc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1
InChIKey: WVYXVFOTRARSQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 278.74, ALogP 5.04, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(N/N=C/CC(C)CCC=C(C)C)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: QBQXWRMQBGVMLB-ZJZGQBIDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 measured by real-time oligonucleotide biosensor assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.67, ALogP 6.22, HBA 10, HBD 4, PSA 141.34, QED 0.12
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2c([nH]c3ccccc32)c(CCc2ccccc2)n1
InChIKey: JQOGXZMMKDZGQY-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to human RANKL assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 419.53, ALogP 6.37, HBA 2, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): C=CC(=O)N1CC2(CCN(c3nc(N(C)C4CCN(CC)CC4)nc4c(F)c(-c5c(C)ccc6[nH]ncc56)c(Cl)cc34)CC2)C1
InChIKey: UFZKRNALHGQDON-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-tagged GDP-bound KRAS G12C mutant (1 to 185 residues) (unknown origin) assessed as inhibition of KRAS G12C mutant/SOS/GST-tagged c-Raf complex formation incubated for 1 hr and measured by fluorescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 631.2, ALogP 5.81, HBA 7, HBD 1, PSA 84.49, QED 0.27
Compound (SMILES): NCCCCn1c(CCc2c[nH]c3ccccc23)nnc1Cc1ccc(Cl)c(Cl)c1
InChIKey: YTGLFQLCRVCJCI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.39, ALogP 5.18, HBA 4, HBD 2, PSA 72.52, QED 0.35
Compound (SMILES): N#Cc1ccc(Oc2cnccc2SCCCCC(=O)[O-])c2ccccc12.[Na+]
InChIKey: BBSRUSLVXRVWBY-UHFFFAOYSA-M
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin)-mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 378.45, ALogP 5.25, HBA 5, HBD 1, PSA 83.21, QED 0.43
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCC1OCCO1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: BDYIVOHBDCGAAE-BJKOFHAPSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 662.82, ALogP 7.01, HBA 9, HBD 0, PSA 114.43, QED 0.3
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCCC3=O)nc(N3CCOCC3)n2)cn1
InChIKey: ISOZCNIBAGADHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4971 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.38, ALogP 2.1, HBA 7, HBD 1, PSA 97.47, QED 0.83
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)ccc12)C1CC1
InChIKey: GUEFRZZGCQAGLR-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 535.41, ALogP 3.47, HBA 7, HBD 4, PSA 129.62, QED 0.3
Compound (SMILES): Cc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CC[C@@H](Nc5nnc(NC(=O)Cc6ccccn6)s5)C4)nn3)nn2)cc1
InChIKey: JWXQNMZYXHYIKW-HSZRJFAPSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 624.73, ALogP 3.11, HBA 13, HBD 3, PSA 168.63, QED 0.19
Compound (SMILES): CC(C)CNc1nc(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)nc2ccccc12
InChIKey: SFNRLMVUNUUQAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 454.6, ALogP 3.38, HBA 7, HBD 2, PSA 90.46, QED 0.57
Compound (SMILES): Cc1ncc(Cl)c(-n2ccc3ncccc32)n1
InChIKey: NLMTUMGAVUMDLY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of full-length N-terminal His-TEV-tagged inactive form of MSK1 (2 to 802 residues) (unknown origin) expressed in HEK293 cells using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by activation with ERK2 and substrate addition measured after 2 hrs by microfluidic chip based electrophoresis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 244.69, ALogP 2.78, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1cc(Nc2nc(C#N)cc3cn[nH]c23)cc(OC)c1OC
InChIKey: BKEVNHGVRXQWRJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of NECA reduced forskolin stimulated cAMP accumulation incubated for 30 mins
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 325.33, ALogP 2.6, HBA 7, HBD 2, PSA 105.08, QED 0.74
Compound (SMILES): Cc1ccc(CN(C)C(=O)c2nc(-c3ccccc3Cl)c3ccccc3n2)cc1
InChIKey: YWLYHFJLXGPKGR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO (unknown origin)
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.9, ALogP 5.53, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Br)co2)cc1
InChIKey: FHOQUVWQBVOKEJ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based microplate reader analysis
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 423.23, ALogP 6.24, HBA 3, HBD 1, PSA 38.06, QED 0.53
Compound (SMILES): O=C(Nc1nc2cccc([C@H]3CC[C@@H](NC(=O)[C@H]4CC4(F)F)CC3)n2n1)C1CC1
InChIKey: JQKDWSJGLLIFBM-KWCYVHTRSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 403.43, ALogP 2.88, HBA 5, HBD 2, PSA 88.39, QED 0.8
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCN(C(=O)[C@H](CN)c4ccc(Cl)cc4)[C@@H]4C[C@@H]43)c21
InChIKey: ODXLOWHHBMQSMU-VDNDLQMASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes at 0.01 to 30 uM using dextromethorphan as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.94, ALogP 2.11, HBA 6, HBD 2, PSA 104.45, QED 0.75
Compound (SMILES): COc1ccc(CN(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)CCCCCNC(=O)CCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN=[N+]=[N-])c(OC)c1
InChIKey: UUDZQAGTDUYWNC-IWWWZYECSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts using NAAG as substrate by amplex red reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1059.19
Compound (SMILES): CCc1ccc2c(c1)nc(NCc1ccc(Cl)o1)n2Cc1ccccc1
InChIKey: GVXLNEJXMVOLNP-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 channel expressed in HEK293 cells assessed as inhibition of EA-evoked Calcium influx by measuring reduction in intracellular Ca2+ level and measured upto 360 sec by Fluo-4/AM dye based FLIPR assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.86, ALogP 5.51, HBA 4, HBD 1, PSA 42.99, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccncc3)C2=O)cc1
InChIKey: ONWKDUMXJKGCKY-LTGZKZEYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 270.1 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.49, ALogP 4.12, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): Cc1cc(NS(C)(=O)=O)ccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: YVYXPEQSSPMCKE-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-Arg-Leu-Arg-Gly-Gly-AMC acetate as substrate by fluorometric assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.49, ALogP 4.01, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCCC2)cc1
InChIKey: LUSNDONHBJYYRL-FQEVSTJZSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 394.45, ALogP 3.44, HBA 3, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2cc(NC(=O)c3cccc(-c4cnn(C)c4)n3)c(C(F)(F)F)cn2)C[C@H](C)O1
InChIKey: ACPZEELFGRNYMY-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.46, ALogP 3.76, HBA 7, HBD 1, PSA 85.17, QED 0.64
Compound (SMILES): CCN1CCN(c2cc(NC(=O)[C@@H]3C[C@H](n4cc(-c5ccc6c(N)n[nH]c6c5)nn4)CN3)ccc2Cl)CC1
InChIKey: RVVOZOVEPBDKNY-AVRDEDQJSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 535.06, ALogP 2.74, HBA 9, HBD 4, PSA 133.02, QED 0.3
Compound (SMILES): Cc1ncc(-c2cc(NC[C@@H](C)c3cccc4c(-c5noc(=O)[nH]5)ccnc34)ncn2)cn1
InChIKey: NQISTKIKFSYORL-CYBMUJFWSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) incubated for 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.47, ALogP 3.35, HBA 9, HBD 2, PSA 135.37, QED 0.41
Compound (SMILES): C[C@@](O)(CNC(=O)c1nc(-c2ccc(CN3CCCC3)cc2)cnc1N)C(F)(F)F
InChIKey: GRYHGVBMTMXDQH-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 423.44, ALogP 2.36, HBA 6, HBD 3, PSA 104.37, QED 0.66
Compound (SMILES): CN(CCO)c1nc2ccccc2c2c1ccn2Cc1cccc(Cl)c1
InChIKey: FMXMFXPESRHHIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 365.86, ALogP 4.32, HBA 4, HBD 1, PSA 41.29, QED 0.57
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1ccc(Cl)cc1
InChIKey: RGOPJRLSQNNTHX-DQGIEBHESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 693.65, ALogP 7.46, HBA 6, HBD 4, PSA 112.58, QED 0.13
Compound (SMILES): CNC(=O)c1ccc(-c2nnc(Cc3c[nH]c4cnccc34)nc2-c2ccccc2)cc1
InChIKey: DLTRXITXEFEXKF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 420.48, ALogP 4.03, HBA 5, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2CC(C)C(=O)N3)CC1)c1ccc(Cl)cc1.Cl
InChIKey: DZNFILRIPQRBJZ-ALAWQYECSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 471.01, ALogP 2.69, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCN(C(=O)CCOCCOCCOCCOCCOCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DJJBJKUHJYCNMD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to human wild type partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system assessed as immobilized ligand binding by competitive binding assay
Measurement: Kd = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 993.49, ALogP 4.07, HBA 17, HBD 3, PSA 221.55, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RUDATBOHQWOJDD-LRUOCDQUSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of rat ATX lysoPLD activity using LPC as substrate assessed as reduction in choline release measured after 60 mins by HVA fluorescence based analysis
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.58, ALogP 4.48, HBA 3, HBD 3, PSA 77.76, QED 0.66
Compound (SMILES): COc1ccc(C2(C(=O)N(C)CC(=O)Nc3cccc4[nH]ncc34)CCCCC2)cc1
InChIKey: QEJJXNXKQNDITO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 420.51, ALogP 3.87, HBA 4, HBD 2, PSA 87.32, QED 0.63
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccncc2)o1
InChIKey: HIPATJIGZGRNFA-VGOFMYFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 246.29, ALogP 1.51, HBA 4, HBD 2, PSA 76.44, QED 0.49
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21
InChIKey: CVBABGVEYUMHNU-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 466.51, ALogP 2.87, HBA 8, HBD 2, PSA 131.92, QED 0.44
Compound (SMILES): COc1ccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)cc1OC
InChIKey: NTCOWMGIRZNMAS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 429.48, ALogP 4.28, HBA 5, HBD 1, PSA 76.68, QED 0.51
Compound (SMILES): CC1(C)CCc2c(sc(NC(=O)c3cccc(OCCOCCOCCOCCOCCOCCO)c3)c2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)C1
InChIKey: JDYWXFKJSMHOSD-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 833.01, ALogP 6.71, HBA 11, HBD 4, PSA 171.11, QED 0.05
Compound (SMILES): CN1c2ccccc2C(NCCCCCCC(=O)CCCCNc2c3c(nc4ccccc24)CCCC3)c2ccc(Cl)cc2S1(=O)=O
InChIKey: HAJGYMFEBBKKTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 673.32, ALogP 8.39, HBA 6, HBD 2, PSA 91.4, QED 0.13
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc3C2)cc1
InChIKey: WVCSWBQXDVRHDI-DEOSSOPVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 460.48, ALogP 4.15, HBA 3, HBD 2, PSA 85.23, QED 0.6