lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: JKEZMFKTWWDUCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 574.77, ALogP 5.16, HBA 6, HBD 4, PSA 105.14, QED 0.12
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)CC1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: JEMQTHDWBCYAAO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1647 nM (pChEMBL 5.78000020980835)
Descriptors: MW 510.51, ALogP 7.08, HBA 3, HBD 1, PSA 45.23, QED 0.26
Compound (SMILES): Cn1cc(C2CCCNC2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: HIHSGWZEQXFDMD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 at -60 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.47, ALogP 1.87, HBA 5, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CC(C)Cc1ccc(-c2ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: QFOKUKLJSLPGKE-NRFANRHFSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of recombinant human legumain using Z-Ala-Ala-Asn-AMC as substrate measured for every 2 mins for 60 mins by fluorescence-based microplate reader analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 469.61, ALogP 3.24, HBA 5, HBD 2, PSA 130.12, QED 0.55
Compound (SMILES): O=C(O)C1CC1COc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: JKCCOSPNBZCSBI-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 420.86, ALogP 4.44, HBA 5, HBD 2, PSA 100.99, QED 0.48
Compound (SMILES): O=C(CCN1CC2COCC2C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: IYGWBUJAZREFII-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 455.61, ALogP 2.97, HBA 8, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): O=C(NCc1ccncc1)c1cccc2c1cnn2-c1ccc(F)cc1
InChIKey: YQZKHYOIKFKDBF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): CCOc1ccc2[nH]cc(C3=CCN(Cc4cccs4)CC3)c2c1
InChIKey: PQOIAGPIJULJKW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human D2S receptor expressed in CHOK1 cell membranes measured after 120 mins
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 338.48, ALogP 4.92, HBA 3, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc5c(c4)NC(=O)C5)cc3s1)CCNC2
InChIKey: NXLHHGVGDDDBHX-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 547.71, ALogP 4.4, HBA 8, HBD 4, PSA 104.38, QED 0.23
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](C)C(N)=O)cnc2c1
InChIKey: VXVJJAZWQMXOKA-QMMMGPOBSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 273.29, ALogP 0.85, HBA 4, HBD 2, PSA 94.31, QED 0.86
Compound (SMILES): N#Cc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1
InChIKey: RIWMXTKYCSSHPO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using fluorogenic Z-Pyr-Gly-Arg-MCA as substrate measured after 15 mins by fluorometric analysis
Measurement: Ki = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 336.32, ALogP 0.55, HBA 8, HBD 5, PSA 193.72, QED 0.33
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C4CC4)c3)sc2n1
InChIKey: CILCOBUAVUDAST-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.6, ALogP 3.45, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cc1noc(C)c1[C@@H]1C[C@@](C)(c2sccc2Cl)N=C(N)S1
InChIKey: PDCWPTMYTUVZQA-HZMBPMFUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing swedish mutant APP751 assessed as reduction in amyloid beta level measured after 19 hrs
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.89, ALogP 4.41, HBA 6, HBD 1, PSA 64.41, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccccc3)CC2)cnn1-c1nc2[nH]ccc2c(=O)[nH]1
InChIKey: KAFWYCAFLXHUPE-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 402.46, ALogP 2.77, HBA 5, HBD 2, PSA 99.67, QED 0.55
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(-c4ccc(C(=O)NCC(O)CN)cc4)cc3n2)cc1Cl
InChIKey: LNIVEEBWEUKFAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 480.95, ALogP 3.39, HBA 7, HBD 3, PSA 111.11, QED 0.36
Compound (SMILES): COc1ccc(O)cc1-c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIKey: DADHMTNJWRVFAB-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.43, ALogP 0.39, HBA 8, HBD 5, PSA 137.71, QED 0.45
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: KEQIERQAQHNNBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.49, ALogP 4.68, HBA 7, HBD 2, PSA 76.14, QED 0.66
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@H]5CCN[C@H]5C4)cc3F)sc2n1.Cl
InChIKey: UKZCAMRHIWMBCV-CQZNTPMBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 457.55, ALogP 3.24, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(cn3)C(=O)NCC4)c2)cc1
InChIKey: UIIMLJPFQHOHEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): O=C(SCCc1ccco1)c1cc2ccccc2oc1=O
InChIKey: CTUKKXMFFDKESC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA
Measurement: IC50 = 39740 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.33, ALogP 3.5, HBA 5, HBD 0, PSA 60.42, QED 0.69
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nc(N)nc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: HIVBHDOJULHQBZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 552.04, ALogP 2.6, HBA 12, HBD 1, PSA 119.4, QED 0.38
Compound (SMILES): Cc1cc(C(=O)N[C@H](Cc2c[nH]cn2)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: LMSMZHBOWVQFGF-CQSZACIVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 536.94, ALogP 3.68, HBA 6, HBD 4, PSA 141.25, QED 0.35
Compound (SMILES): O=C(CCc1ccc(C2CCCCC2)cc1)N1CCCC1
InChIKey: AKAVYQULEOOYTF-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins HPLC-MS/MS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.43, ALogP 4.29, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC(Sc1nc2cnc(Cl)nc2n1-c1cccc2ccccc12)C(=O)Nc1ccc(S(N)(=O)=O)cc1Br
InChIKey: SDMSOAYCBQKMOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as reduction in biotin-duTP incorporation using biotin-labeled dUTP and hybrid poly(A)-oligo (dT)15 template primer after 2 hrs by ELISA
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 617.94, ALogP 5.15, HBA 8, HBD 2, PSA 132.86, QED 0.2
Compound (SMILES): CCCCC(CC)Cn1ncc2c(C(=O)NCc3c(CCC)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc21
InChIKey: BPEPBNSJYBBCQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 histone methyltransferase activity of EZH2/EED/SUZ12 protein complex (unknown origin) using histone H3 peptide as substrate (21 to 44 residues) in presence of [3H]-S-adenosylmethionine after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 639.89, ALogP 6.72, HBA 7, HBD 2, PSA 99.15, QED 0.16
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)COC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SSLTUEHFLVNQIN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.4, ALogP 0.77, HBA 7, HBD 1, PSA 97.52, QED 0.72
Compound (SMILES): O=C(CCS)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: YJAUBKVHBZDGEC-JTQLQIEISA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.13
Compound (SMILES): COc1ccc(-c2nc(COc3cc(C(=O)NO)ccc3OC)no2)cc1OC
InChIKey: QZBAJBJEFDUPFC-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 401.38, ALogP 2.46, HBA 9, HBD 2, PSA 125.17, QED 0.43
Compound (SMILES): CC(C)(C)OC(C(=O)O)c1c(-c2ccc3c(c2)CCCO3)nc(-c2ccc3c(c2)CCCO3)c2ccccc12
InChIKey: FXHPWCDDCUFQBC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of LEDGF/p75-independant HIV1 His/FLAG-tagged integrase expressed in Escherichia coli BL21(DE3) by HTRF assay
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 523.63, ALogP 7.16, HBA 5, HBD 1, PSA 77.88, QED 0.3
Compound (SMILES): FC(F)(F)c1cc(-c2n[nH]c3ccnc(NC4CCOCC4)c23)ncn1
InChIKey: XMCASRLSICXHCY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) by cell based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.33, ALogP 3.02, HBA 6, HBD 2, PSA 88.61, QED 0.74
Compound (SMILES): CN(C)C(C)(C)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: IYKHRHJAYVFASS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 400.53, ALogP 4.08, HBA 4, HBD 2, PSA 71.25, QED 0.69
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccncc3)CC2)CC1)c1cc(C2CC2)on1
InChIKey: OLIUMFVPICGRLN-XUTJKUGGSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 501.65, ALogP 2.82, HBA 7, HBD 2, PSA 117.43, QED 0.54
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4ccc(S(C)(=O)=O)cc4)C3)cc2oc1=O
InChIKey: MBTBGPAEQXNMDT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 455.58, ALogP 4.1, HBA 6, HBD 0, PSA 76.82, QED 0.52
Compound (SMILES): Cc1cc(O[C@H]2CO[C@H](C)C2)cc(C(=O)Nc2nc(C)c(F)s2)n1
InChIKey: CRTCMEWDFMAVGK-BXKDBHETSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor assessed as inhibition of glutamate induced-calcium mobilization
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.4, ALogP 3.1, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C)c4)c3)sc2n1
InChIKey: RBMYFOMIOUBJMX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.62, ALogP 2.97, HBA 8, HBD 3, PSA 101.1, QED 0.4
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1C)Cc1ccccc1)N(C)C
InChIKey: HENHFYXQSRKTQB-IJHQOVFRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 668.88, ALogP 4.02, HBA 8, HBD 2, PSA 134.35, QED 0.18
Compound (SMILES): O=S1(=O)CCc2nc(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2C1
InChIKey: DRCNJEZKPYXHPK-XMMPIXPASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 576.48, ALogP 4.59, HBA 8, HBD 0, PSA 87.99, QED 0.45
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCC(C(F)(F)F)CC3)c2C)n1
InChIKey: ZYVAEISOZMSZFC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 369.35, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.88
Compound (SMILES): Oc1cccc(C2=CC(O)c3c(O)cccc3O2)c1
InChIKey: ICNPNFUKWHAYLR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki = 956 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.26, ALogP 2.56, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): Cc1c(C(=O)N2CC3CCCC(C2)N3C(=O)OC(C)(C)C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DFUFENDRUVHSOX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 468.56, ALogP 2.37, HBA 7, HBD 1, PSA 113.42, QED 0.72
Compound (SMILES): Cc1ccc2ccnc(N3CCN(CCCNc4cc(=O)oc5ccccc45)CC3)c2c1
InChIKey: DKZYVEZVWVWHER-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.54, ALogP 4.27, HBA 6, HBD 1, PSA 61.61, QED 0.37
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIKey: POPPPIOICRXWNP-QWHCGFSZSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.87, ALogP 3.83, HBA 5, HBD 2, PSA 65.95, QED 0.65
Compound (SMILES): Cc1c(-c2ccc(S(=O)(=O)N(C)C)cc2)c2ccccc2n1C/C(F)=C/CN.Cl
InChIKey: UBZWFFNFNFKOPA-HBPAQXCTSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 401.51, ALogP 3.68, HBA 4, HBD 1, PSA 68.33, QED 0.69
Compound (SMILES): COc1ccc2nc(C)cc(NNC(=O)c3ccccc3)c2c1
InChIKey: NRGLDICPIHGIPO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 307.35, ALogP 3.31, HBA 4, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: HGPYCSZDDXUPFB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 422.43, ALogP 4.09, HBA 4, HBD 1, PSA 68.17, QED 0.69
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NOC)cc21
InChIKey: KONMZBUSMQIAJY-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.47, ALogP 3.63, HBA 5, HBD 2, PSA 76.38, QED 0.48
Compound (SMILES): CCOc1cc(C(=O)NC(=S)Nc2c(O)ccc3ccccc23)cc(OCC)c1OCC
InChIKey: ZPBMNPCDUBKACW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate preincubated for 15 mins followed by substrate addition by methylene blue staining based spectrometric method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 454.55, ALogP 4.87, HBA 6, HBD 3, PSA 89.05, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2cnc3c(OC)ncnc32)cc1
InChIKey: GGUKVRFXQZAYBS-LOSJGSFVSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 596.71, ALogP 2.28, HBA 10, HBD 2, PSA 148.77, QED 0.22
Compound (SMILES): CSc1sc(C#N)c(C)c1-c1ccn(S(=O)(=O)c2ccc(O)cc2)n1
InChIKey: YSEMZNQAEULHLG-UHFFFAOYSA-N
Target: Connector enhancer of kinase suppressor of ras 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969H4
Assay: Binding affinity to CNKSR1 PH-domain (unknown origin) by SPR spectroscopy
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.5, ALogP 3.46, HBA 8, HBD 1, PSA 95.98, QED 0.68
Compound (SMILES): Cn1cc(-c2ccc3[nH]c(CN)cc3c2)cn1
InChIKey: ASMYDHMZPLEECI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 226.28, ALogP 2.03, HBA 3, HBD 2, PSA 59.63, QED 0.7
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(C)(=O)OCC)c2)o1
InChIKey: UDNOBGQQYHJWJT-IMUJXVLNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 507.52, ALogP 3.36, HBA 7, HBD 3, PSA 138.18, QED 0.08
Compound (SMILES): CN(C(=O)c1cc2cc(-c3cnn(C)c3)ncc2[nH]1)[C@@H]1CCN(C#N)C1
InChIKey: LFTKRCRSVGUPOR-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 349.4, ALogP 1.59, HBA 6, HBD 1, PSA 93.84, QED 0.72
Compound (SMILES): O=C(NCc1ccc(CO)cc1)c1c[nH]c2ccc(Cl)cc12
InChIKey: TVWGXVODHUOYHI-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.77, ALogP 3.24, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(Cc2ccccc2C(F)(F)F)c2ccccc12
InChIKey: QUNCMJOJFJBVRR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 = 8959 nM (pChEMBL 5.050000190734863)
Descriptors: MW 401.38, ALogP 4.47, HBA 4, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1
InChIKey: PGODFSZKAINRJJ-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 284.23, ALogP 1.86, HBA 7, HBD 2, PSA 133.17, QED 0.38
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Br)cc2C(=O)O)c1=O
InChIKey: VVXSMNWHHWIXNK-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCCC2)CC3)cn1
InChIKey: XWLPSXYUYAIPQC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 717.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.61, ALogP 4.5, HBA 4, HBD 1, PSA 65.54, QED 0.73
Compound (SMILES): CCN(CC)CCCn1c(Cc2ccc(OC)cc2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSVGWSFZSOTXRE-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 membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 5.39, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): CN(C)CCNc1nc(/C=C/c2cccs2)nc2ccc(Cl)cc12
InChIKey: WPRAAXVYZJMCHI-SOFGYWHQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 358.9, ALogP 4.49, HBA 5, HBD 1, PSA 41.05, QED 0.7
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(F)c4)c3=O)cc2F)c1Cl
InChIKey: YKVFJPSMQJQBCC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 518.91, ALogP 5.94, HBA 6, HBD 2, PSA 99.24, QED 0.3
Compound (SMILES): O=S(=O)(NCc1csc2ccccc12)c1ccc(Br)cc1
InChIKey: ZMUAPMKVGVSNCT-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 15250 nM (pChEMBL 4.820000171661377)
Descriptors: MW 382.3, ALogP 4.14, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CN(Cc1ccccc1)C(=O)[S-].[Na+]
InChIKey: CTLOQNJPPBSNOP-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 181.26, ALogP 2.17, HBA 1, HBD 1, PSA 20.31, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N[C@H](C(=O)O)C(C)C)c3ccccc23)cc1
InChIKey: CNHILYBUPCHNQD-QHCPKHFHSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 486.55, ALogP 3.65, HBA 6, HBD 3, PSA 133.24, QED 0.4
Compound (SMILES): CCCCCn1c(C)c(F)c(=O)n(CCCCC)c1=O
InChIKey: SOTTXYHIYMGFSL-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 284.37, ALogP 2.84, HBA 4, HBD 0, PSA 44, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3nn[nH]n3)cc2)n(Cc2cccc(N3CCCCC3)n2)c1
InChIKey: PLFQBZRFYJEISY-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 442.53, ALogP 3.66, HBA 7, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2c(N3CCNCC3)cccc21
InChIKey: XNPPTXOONQRENR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 343.45, ALogP 1.85, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1C(=O)Nc1n[nH]c2nc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc12
InChIKey: ZXTRLYMSSFZWJY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 571.47, ALogP 4.96, HBA 8, HBD 2, PSA 104.84, QED 0.32
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: CLZKQTHAYMBODB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 487.47, ALogP 8.43, HBA 4, HBD 1, PSA 47.28, QED 0.34
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cc(C(F)(F)F)ccn2)C1
InChIKey: MQJOXKBWAMDITG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.27, ALogP 2.23, HBA 4, HBD 1, PSA 69.02, QED 0.87
Compound (SMILES): c1cc(-c2nc(NCCCc3nnn[nH]3)c3ccncc3n2)ccn1
InChIKey: GSYJHCKYYPELPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 333.36, ALogP 1.64, HBA 8, HBD 2, PSA 118.05, QED 0.51
Compound (SMILES): CC(=O)N1CCN(c2ccc3nnc(-c4cccc(C)c4)n3n2)CC1
InChIKey: ACMNQISHKGVMFM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 380.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 336.4, ALogP 1.77, HBA 6, HBD 0, PSA 66.63, QED 0.71
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(Br)cc2)c(C)s1
InChIKey: VYXJUVSSGSUVSE-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/chicken/Hubei/327/2004(H5N1)) M2 expressed in yeast cells after 46 to 48 hrs
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.3, ALogP 3.61, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc3c(cc12)CCC3
InChIKey: QKKPIBYYUPPMRF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.57, ALogP 2.75, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): CCCCCc1ccc(C#Cc2ccc(C(=O)N3C[C@@H](O)C[C@H]3C(=O)NO)cc2)cc1
InChIKey: HMXFQXRHTFBPFX-GOTSBHOMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.51, ALogP 2.9, HBA 4, HBD 3, PSA 89.87, QED 0.29
Compound (SMILES): COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1
InChIKey: VZMYMYAVCCFWMF-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells after 20 mins by alphascreen assay
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 394.87, ALogP 4.14, HBA 7, HBD 2, PSA 109.74, QED 0.67
Compound (SMILES): CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4cccc(C#N)c4)S3(=O)=O)c(F)c2)CC1
InChIKey: QXISWQDIKVWQPD-AVRWGWEMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORc-LBD assessed as inhibition of SRC1 co-activator peptide recruitment by FRET assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.6, ALogP 3.42, HBA 5, HBD 0, PSA 84.72, QED 0.66
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC(C)(C)O)cc21
InChIKey: VLVZUXJJEQBFOF-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 443.55, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.41
Compound (SMILES): Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(=O)c2ccccc12
InChIKey: PWDQQZDAXPXYEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of membrane bound human CA 12 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 315.35, ALogP 1.34, HBA 5, HBD 1, PSA 95.05, QED 0.77
Compound (SMILES): COc1ccc(-c2cnc3sc(NCCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC
InChIKey: IYKWHHJIGUKMNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 5116 nM (pChEMBL 5.289999961853027)
Descriptors: MW 459.55, ALogP 2.78, HBA 9, HBD 2, PSA 120.84, QED 0.42
Compound (SMILES): COc1ccc(-c2c(Nc3ncncn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: GYDYWQBEQDIVMW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.56, ALogP 5.25, HBA 8, HBD 2, PSA 110.09, QED 0.33
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(OC)c3)ncc2C(F)(F)F)c1
InChIKey: YBWXACZKNLLYFI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase domain L858R/T790M mutant (unknown origin) expressed using baculovirus expression system incubated for 1 hr using Poly(Glu,Tyr) 4:1 by ELISA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.56, ALogP 4.78, HBA 8, HBD 3, PSA 111.72, QED 0.34
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NCCN4CCOCC4)cc3n2)cc1Cl
InChIKey: ZZWOFQRLHNJVDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.91, ALogP 3.42, HBA 7, HBD 1, PSA 60.26, QED 0.64
Compound (SMILES): COc1cc(C(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: OKLYRUHUWRVLPC-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of OAT1 (unknown origin) expressed in HEK293 cells assessed as reduction in 6-CF uptake measured after 5 mins by fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 274.27, ALogP 2.35, HBA 5, HBD 2, PSA 75.99, QED 0.84
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc(N3CCC3)cc1)C2
InChIKey: SPJNYMODMZVWLC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 530.69, ALogP 3.31, HBA 6, HBD 2, PSA 76.12, QED 0.49
Compound (SMILES): CNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: RPZPRSQYGSVMTF-NYMZXIIRSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human OGA assessed as inhibitory constant using 4-methylumbelliferyl 2-acetamido-2-deoxy-beta-D-glucopyranoside as substrate incubated for 30 mins by fluorescence spectrophotometry
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 234.28, ALogP -1.88, HBA 7, HBD 4, PSA 94.31, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: WCVADMMTKPDIQR-JBVQSGAQSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 3888.39
Compound (SMILES): COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(/N=N\c4ccccc4)c3F)cc12
InChIKey: LYEHMUUHFRMLQJ-QPLCGJKRSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminal GST/His6-tagged BRAF V600E mutant (Q417 to H766 residues) expressed in Sf9 insect cells using MEK1 as substrate measured after 1 hr using light irradiated compound at 365 nm for 45 mins by Western blot analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.37, ALogP 4.91, HBA 6, HBD 2, PSA 104.62, QED 0.46
Compound (SMILES): CCNC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: DXEWGJCOMRGJMM-IOSLPCCCSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 353.34, ALogP -1.64, HBA 11, HBD 5, PSA 183.66, QED 0.43
Compound (SMILES): O=C(Nc1ccncc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
InChIKey: CCFJADOHYLGZML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant N-terminal His-tagged human ERK5 (2 to 409 residues) co-expressed with GST-tagged human truncated MEK5DD lacking N-terminal 11 residues (13 to 448 residues) in Sf9 insect cells assessed as substrate peptide phosphorylation using (LVEPLTPSGEAPNQ(K-5FAM)-COOH as substrate incubated for 2 hrs by IMAP fluorescence polarisation assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.2, ALogP 3.79, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O)C(C)C
InChIKey: HKOQPOOHYNZDKK-PITCCTKHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 888.04, ALogP -1.82, HBA 11, HBD 12, PSA 331.74, QED 0.03
Compound (SMILES): Cc1ccc(-c2cc(C)c3c(c2O)C(=O)O[C@H](C)C3)cc1
InChIKey: UBDUPBROEBBWKD-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 282.34, ALogP 3.78, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KLMHXDOTAKKHQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged HDAC1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 587.61, ALogP 4.53, HBA 9, HBD 3, PSA 152.63, QED 0.12