lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1Cl)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: KVMJONNVSMEASA-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 618.56, ALogP 5.42, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc2cc(C)no2)C(=O)[C@H]1C
InChIKey: MDEGBBIGDNYMHW-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.41, ALogP 2.88, HBA 8, HBD 2, PSA 107.62, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: PJSAGAAMVQKOJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 544.3 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.74
Compound (SMILES): CC1(C)CC(C(=O)Nc2ccc(Br)cc2)=C(C(=O)O)c2ccccc21
InChIKey: QKTKHYWEYUTSOD-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as inhibition of WKYMVM-induced calcium mobilization
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 400.27, ALogP 4.61, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCN(C)C)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: DWFQQQSHBNMYKK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 577.7, ALogP 3.05, HBA 12, HBD 1, PSA 113.13, QED 0.25
Compound (SMILES): CCOc1nc(Cl)cc2nn(CCCC(=O)NO)cc12
InChIKey: LFHQYDGMWRQMDR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.73, ALogP 1.77, HBA 6, HBD 2, PSA 89.27, QED 0.48
Compound (SMILES): O=C(NNc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(I)cc1
InChIKey: LSSYSOLUHBGKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 489.29, ALogP 4.28, HBA 6, HBD 2, PSA 84.23, QED 0.25
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c1ccccc1)NC1CCCCC1
InChIKey: XDVVCOBIEUNDAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 427.48, ALogP 2.97, HBA 4, HBD 3, PSA 98.74, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1ccc2c(c1)OC(F)(F)O2)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: MQVYGJYJHLBMAT-MUGJNUQGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 580.59, ALogP 1.85, HBA 8, HBD 3, PSA 152.37, QED 0.32
Compound (SMILES): CCN(Cc1ccc(OCc2ccccc2)cc1)C(C)CCc1ccccc1
InChIKey: UJPZBDBCUSNGGH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.54, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccc(Cl)cc3)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DKEUYPCRIBPTDS-DMWMBDMSSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 663.35, ALogP 7.08, HBA 6, HBD 3, PSA 98.58, QED 0.28
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCCCN2CCN(c3ccc(-c4cnc(NCc5ccco5)n5cnnc45)cc3)CC2)C(C)(C)C)cc1
InChIKey: USALWZWDTMQMFR-XXZNOAOZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to EED (75 to 441 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1015.3
Compound (SMILES): Nc1nc(C(=O)O)c(CCc2cccc3ccccc23)s1
InChIKey: JHLDVUUTMWSEMF-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 30340 nM (pChEMBL 4.519999980926514)
Descriptors: MW 298.37, ALogP 3.36, HBA 4, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): NC(=O)NCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: XBTYMLUAYWLUCT-VWLOTQADSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 706.25, ALogP 5.52, HBA 10, HBD 3, PSA 149.1, QED 0.11
Compound (SMILES): OCC[n+]1cc2cc(OC(F)(F)F)ccc2c2cc(F)ccc21.[Br-]
InChIKey: XLXPEUDNQFDOQP-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.27, ALogP 3.31, HBA 2, HBD 1, PSA 33.34, QED 0.46
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: YBSNIFGUNPUCBL-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.11, ALogP 4.91, HBA 6, HBD 2, PSA 105.54, QED 0.2
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1Cc1ccccc1
InChIKey: XJSFVJMXLMBJNT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 492.41, ALogP 5.41, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cc(F)ccc3OC)nn2)cc1
InChIKey: WJWGBTIJPAFNKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 341.34, ALogP 2.93, HBA 6, HBD 0, PSA 66.24, QED 0.67
Compound (SMILES): N#CC1(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CC2(Br)c3ccccc3C1c1ccccc12
InChIKey: RZJZAWPSUBSTEJ-UHFFFAOYSA-N
Target: BUB3-interacting and GLEBS motif-containing protein ZNF207 (SINGLE PROTEIN), Homo sapiens
UniProt: O43670
Assay: Binding affinity to human ZNF207 assessed as dissociation constant by SPR analysis
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.53, ALogP 6.1, HBA 3, HBD 1, PSA 56.13, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C)cc1O
InChIKey: GKVOVXWEBSQJPA-UONOGXRCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.36, ALogP 4.42, HBA 2, HBD 2, PSA 40.46, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC1CCCC1
InChIKey: OPXGQANYGJVWCA-UWDVWBIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 553.68, ALogP 4.46, HBA 5, HBD 3, PSA 113.6, QED 0.3
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCCC5=O)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: JKMPPFJOKQMACK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 560.1, ALogP 4.65, HBA 8, HBD 2, PSA 119.03, QED 0.26
Compound (SMILES): C[C@H]1CN(C2CCN(c3ccc(F)cn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: JEDVPCVKDAHAOM-KKSFZXQISA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): COc1ccc(CC(O)CN2CCCN(CC[S+]([O-])C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: XSNSNFDZNYLISW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 542.69, ALogP 4.42, HBA 5, HBD 1, PSA 59, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4C(N)=O)cc3)C2=O)cc1
InChIKey: SKYFUXMOAHUHKZ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.52, ALogP 3.78, HBA 4, HBD 3, PSA 113.76, QED 0.52
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCNc2ccc(C(=C(C)c3ccccc3)c3ccccc3)cc2)c2ccccc12
InChIKey: XLNKGSMCNCHXHP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 556.71, ALogP 8.26, HBA 5, HBD 1, PSA 60.33, QED 0.06
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)CNC2
InChIKey: BBAADHSKLBRJIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 502.58, ALogP 2.46, HBA 9, HBD 3, PSA 116.77, QED 0.48
Compound (SMILES): Cl.O=C1COc2c(C(O)CNCCC(c3ccccc3)c3ccccc3)ccc(O)c2N1
InChIKey: ABJCLTVEKQZPAA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.04677 nM (pChEMBL 10.329999923706055)
Descriptors: MW 418.49, ALogP 3.57, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cc(NC(=O)c2cc(OC)c3ccccc3n2)cc(B(O)O)c1)C1CCCCC1
InChIKey: AEUYIACTXZUMHZ-DEOSSOPVSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 518.38
Compound (SMILES): CC(c1cccs1)N(C)Cc1nc(C(c2ccccc2)c2ccccc2)no1
InChIKey: YMVZNLFSCPAPNW-UHFFFAOYSA-N
Target: Retinol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09455
Assay: Binding affinity to CRBP1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.52, ALogP 5.5, HBA 5, HBD 0, PSA 42.16, QED 0.42
Compound (SMILES): NS(=O)(=O)c1c(C(F)(F)F)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
InChIKey: IVCVEUVKOPZGEI-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 452.46, ALogP 2.67, HBA 6, HBD 3, PSA 126.65, QED 0.56
Compound (SMILES): CC1CC(=O)c2c(ncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)N1
InChIKey: WSULKYSQYXGAOP-YLAFHWEXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 721.4 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.42, ALogP 2.91, HBA 9, HBD 5, PSA 146.28, QED 0.34
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2)c1
InChIKey: WYDPBWIODRAMBQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 4.96, HBA 2, HBD 3, PSA 56.92, QED 0.47
Compound (SMILES): CCOc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: TXMGKNVONZFJGA-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 286.33, ALogP 2.81, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): CN(CCCO)c1nc(N)c(C(=O)NC(=N)N)nc1Cl
InChIKey: WOODOUYGYYADBQ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Inhibition of human NHE5 transfected in chinese hamster PS120 cells measured after 9 mins by BCECF-AM staining based NH4Cl pre-pulse method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.74, ALogP -0.85, HBA 7, HBD 5, PSA 154.24, QED 0.35
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCOc2ccc3ccc(=O)oc3c2)nn1
InChIKey: WMXIOXXEZQAWPE-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.51, ALogP 4.86, HBA 7, HBD 0, PSA 79.38, QED 0.28
Compound (SMILES): CCOc1c(OC)cc([N+](=O)[O-])cc1[C@@H]1N(C)C(=O)[C@H](C)N1C(=O)Cc1c(OC)ccc2c1Oc1c(ccc(OC)c1CC(N)=O)C2(C)C
InChIKey: ZJJAWOVMHSOAKQ-RTHCMUBDSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of active phospho Cbl-b (unknown origin) using His-phospho ZAP70 as substrate incubated for 30 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 676.72, ALogP 4.41, HBA 10, HBD 1, PSA 173, QED 0.23
Compound (SMILES): OCCn1ccc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: LXPXDRYRZLXCNA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 71.83 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.48, ALogP 3.88, HBA 7, HBD 1, PSA 81.13, QED 0.46
Compound (SMILES): COc1cc(NC(=O)c2cc(=O)c3ccccc3o2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-c5cccnc5)c4)CC3)cc2)cc1OC
InChIKey: MSBZSKADPXRCSH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 695.78, ALogP 6.7, HBA 9, HBD 2, PSA 126.24, QED 0.16
Compound (SMILES): Cl.N#Cc1ccccc1-n1cc(CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)nn1
InChIKey: POEVVBIZHFOJJI-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 75.72 nM (pChEMBL 7.119999885559082)
Descriptors: MW 351.36, ALogP 3.06, HBA 5, HBD 1, PSA 66.53, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: PGNGCVJMNTYESM-QJJPRLFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1089.12
Compound (SMILES): Cc1ccc(Sc2sc(C(=O)O)cc2NC(=O)c2ccc(C)cc2)cc1
InChIKey: BUFCHFUUUBUFCY-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.49, ALogP 5.47, HBA 4, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)c(Cl)c1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: WXHVRYIVCHBSQG-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1888.55
Compound (SMILES): O=c1nc(NCc2ccccc2Br)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: KOWZHRQPKQECOJ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.33, ALogP 3.7, HBA 4, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): O=C1N(Cc2ccccc2C(F)(F)F)c2ccccc2C12CCN(Cc1ccc(Cl)cc1Cl)CC2
InChIKey: VKMRJFNAVGGPDW-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 519.39, ALogP 7.09, HBA 2, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccc2ncc(C#CC3(O)COC3)cc2c1
InChIKey: KKGHKZZOOVVLJS-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of recombinant human TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of ATP at Km concentration by radiometric scintillation counting analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 427.48, ALogP 4.6, HBA 5, HBD 1, PSA 60.17, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CC(=O)O)c2noc([C@H]3C[C@@H](CCC(C)(C)C)C3)c2C2CC2)c(C)c1
InChIKey: IEBXCNKIUOTGCN-FCEUIQTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.65, ALogP 7.08, HBA 4, HBD 2, PSA 92.43, QED 0.38
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1nc2ccccc2[nH]1)C(=O)NCc1ccccc1
InChIKey: PRZSMYDCTDEWSN-SFHVURJKSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.94, ALogP 2.56, HBA 4, HBD 5, PSA 122.76, QED 0.14
Compound (SMILES): CCCc1nc2c(N)nc3ccccc3c2n1CC1CCOC1
InChIKey: VGAUXXLSIDIASM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 3275 nM (pChEMBL 5.489999771118164)
Descriptors: MW 310.4, ALogP 3.16, HBA 5, HBD 1, PSA 65.96, QED 0.8
Compound (SMILES): O=C(OCCCCn1cccc1C(=O)c1ccccc1Cl)c1ccccc1
InChIKey: NURQWTJKNLREAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.86, ALogP 5.01, HBA 4, HBD 0, PSA 48.3, QED 0.31
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C3CC3)c(C)nc21
InChIKey: SJUCQFPJGCKBQX-UHFFFAOYSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 457.54, ALogP 3.36, HBA 8, HBD 2, PSA 115.09, QED 0.49
Compound (SMILES): Cc1cc(-c2cccs2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: UIBHYXHOKUWTAZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.51, ALogP 3.66, HBA 9, HBD 1, PSA 86.86, QED 0.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2CCCCC2)N(C)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: PNMMUZFEBURJLQ-YHQRAWEVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1482.28
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1ccnc(NC)n1
InChIKey: QZULXVQRRAKRLU-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 3, HBA 6, HBD 3, PSA 105.24, QED 0.65
Compound (SMILES): Cc1nnc2c(NCCCCNC(=O)OC(C)(C)C)nc3ccccc3n12
InChIKey: MFTRLHOLYPZODT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by bromodomain analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.46, ALogP 3.3, HBA 7, HBD 2, PSA 93.44, QED 0.65
Compound (SMILES): COc1cccc(CNc2nc(C3CC3)no2)c1
InChIKey: HLGYMTZAYXGESI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Antagonist activity at human MT1 receptor by BRET assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 245.28, ALogP 2.57, HBA 5, HBD 1, PSA 60.18, QED 0.88
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4oncc4c3)nn2)cc1F
InChIKey: WJOOMIYLZUVCGR-QVNYQEOOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 11.58 nM (pChEMBL 7.940000057220459)
Descriptors: MW 367.36, ALogP 3.33, HBA 6, HBD 1, PSA 68.77, QED 0.59
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2C(=O)c2ccc3c(c2)Nc2ccccc2S3)cc1
InChIKey: FWYPIMQRSPFCDC-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 449.54, ALogP 6.45, HBA 6, HBD 1, PSA 55.63, QED 0.31
Compound (SMILES): CC(C)c1c(OCc2cn(C3=CCC4C(=O)N(CCN(C)C)C(=O)c5cccc3c54)nn2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: XVMHWFCHQLJLIH-OYCOXFKUSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of recombinant human PIP5K1alpha expressed in Escherichia coli BL21 (DE3) using phosphatidylinositol-4-phosphate as substrate preincubated for 10 mins followed by substrate and ATP addition and further incubated under dark condition with constant shaking for 30 mins by capillary electrophoresis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 635.85, ALogP 6.93, HBA 7, HBD 0, PSA 80.56, QED 0.25
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(C(O)C3CCOCC3)c1)O2
InChIKey: BJWJVIPKAZFBNI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 352.39, ALogP 2.93, HBA 6, HBD 1, PSA 84.6, QED 0.91
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](c2ccc(NC(=N)N)cc2)NC(=O)[C@@H](N)CCCCNC(=O)C[C@@H](C(N)=O)NC1=O
InChIKey: IPBQMYNDBNHVCY-MVTUMKILSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK1/2 level measured for 30 mins by Western blot analysis
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1039.17
Compound (SMILES): CCCCCn1cccc1C(=O)c1ccc(C)cc1
InChIKey: HFGMLGJMJLNXAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 4.22, HBA 2, HBD 0, PSA 22, QED 0.56
Compound (SMILES): C/C(=N\OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccccc1Br
InChIKey: DJKDHAGGJFEMAU-DNTJNYDQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 466.14, ALogP 3.98, HBA 5, HBD 1, PSA 98.82, QED 0.42
Compound (SMILES): CN(CC#Cc1ccccc1)c1nc(=O)c2cc(C(F)(F)F)cc([N+](=O)[O-])c2s1
InChIKey: LDSFRJFWHDEKNB-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DprE1 expressed in Escherichia coli measured after 120 mins by Amplex Red/peroxidase coupled assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.38, ALogP 4.07, HBA 6, HBD 0, PSA 76.34, QED 0.36
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(Cl)nc3)O5)cc(C)cc2n1
InChIKey: BQXWIFYGYBTDOM-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 584.44, ALogP 6.31, HBA 10, HBD 1, PSA 117.58, QED 0.24
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2ccc(OC[C@H](O)[C@@H](O)CF)cc12
InChIKey: BIEPKNNSCPIQDM-IGNZVWTISA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Z-Gly-Pro-7-amino-4-methylcoumarine as fluorogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 1.77 nM (pChEMBL 8.75)
Descriptors: MW 466.42, ALogP 0.79, HBA 7, HBD 3, PSA 135.78, QED 0.52
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(Br)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: BQOGZOVIZUPOMG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 524.39, ALogP 2.99, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): CCc1cc(OC)c(C(=O)N[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)NCC2(C)CCC2)cc1O[C@H]1CC[C@@](C)(C(=O)O)CC1
InChIKey: GXMFZRHWEGEGMN-ANKPNWFESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 554.73, ALogP 5.12, HBA 5, HBD 3, PSA 113.96, QED 0.37
Compound (SMILES): CN[C@H](CC(C)C)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: FXOGEJLZWALYOS-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.44, ALogP 3.8, HBA 3, HBD 3, PSA 69.81, QED 0.64
Compound (SMILES): Cc1ccc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: MYCQJNPPCYZYHE-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.49, ALogP 2.93, HBA 9, HBD 1, PSA 91.79, QED 0.55
Compound (SMILES): COc1ccc(Nc2c(-c3ccoc3)nc3cnccn23)cc1
InChIKey: CVHXPWDUUXXJIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 306.33, ALogP 3.74, HBA 6, HBD 1, PSA 64.59, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(C)cc21.[Br-]
InChIKey: XRNJPLPUIGCJMY-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 268.34, ALogP 2.59, HBA 2, HBD 1, PSA 33.34, QED 0.58
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CC[C@H](CN3Cc4cc5c(cc4C3)C(=O)N(C3CCC(=O)NC3=O)C5=O)CC2)C1
InChIKey: NORRDWRSNUOCBV-XCIZWWPASA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 (unknown origin) by fluorescence Polarization assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 819.91, ALogP 5.36, HBA 11, HBD 1, PSA 145.98, QED 0.24
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC4(CC3)CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
InChIKey: DNQKOCSSYSOZMM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD expressed in HEK293T cotransfected with FXRE-luciferase reporter plasmid by luciferase reporter gene assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 580.51, ALogP 7.68, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): O=C(NCCCNc1c2c(nc3ccccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: XTHNESHEQKSPCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 7.23 nM (pChEMBL 8.140000343322754)
Descriptors: MW 414.51, ALogP 5.19, HBA 4, HBD 3, PSA 79.04, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: OTOHULAORGPNQX-MLCQCVOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 520.67, ALogP 2.3, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): COc1ccc(CNc2ccccc2[C@H]2C[C@@]34CC[C@]2(OC)[C@@H]2Oc5c(OC)ccc6c5[C@@]23CCN(CC2CC2)[C@@H]4C6)cc1
InChIKey: BOHXXUWIWNDWNL-CFHHNRIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from rat DOR expressed in CHO cells membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 592.78, ALogP 6.71, HBA 6, HBD 1, PSA 52.19, QED 0.3
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)OC(C)(C)C)n1)c1ccc(-c2ccc(NC(=O)COc3cccnc3)cc2)cc1
InChIKey: CMSLMETZNCRLFZ-QFWOEDSFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 252.08 nM (pChEMBL 6.599999904632568)
Descriptors: MW 610.71, ALogP 6.26, HBA 9, HBD 2, PSA 127.8, QED 0.2
Compound (SMILES): COc1ccc2c(OC)cc(C(=O)Nc3cc(B(O)O)cc(C(=O)N4CCCC4)c3)nc2c1
InChIKey: UEMYDSISIDOMHF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (M1 to Q1141 residues) (unknown origin) using FAM-cAMP as substrate incubated for 45 mins by TR-FRET IMAP assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 449.27
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CC4)nc3n2)CC1
InChIKey: GMYATKASIZTVTB-QGZVFWFLSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 5978 nM (pChEMBL 5.21999979019165)
Descriptors: MW 455.57, ALogP 4, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): c1ccc(O[C@H]2CC[C@H](c3nnc4n3-c3ccccc3CC3(C4)OCCO3)CC2)nc1
InChIKey: ADGUOXWECDPHKX-UAPYVXQJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1A receptor expressed in human 1321N1 cells assessed as Ca2+ mobilization incubated for 15 mins by FLIPR calcium 5 assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 418.5, ALogP 3.61, HBA 7, HBD 0, PSA 71.29, QED 0.65
Compound (SMILES): O=C(Nc1c[nH]c2ncc(-c3ccc4c(c3)OCC3COCCN43)cc12)c1cccnc1
InChIKey: TVZWWNJPVPFXBW-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 11.19 nM (pChEMBL 7.949999809265137)
Descriptors: MW 427.46, ALogP 3.47, HBA 6, HBD 2, PSA 92.37, QED 0.52
Compound (SMILES): CCC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1nc(C)c2c(N)ncnc21
InChIKey: YHRHHMKECWHDJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.89, ALogP 4.1, HBA 8, HBD 1, PSA 100.33, QED 0.47
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NCC(=O)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: YXHCAUJPZTWEJB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.37, ALogP 2.03, HBA 7, HBD 2, PSA 119.39, QED 0.53
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(Cl)cc21
InChIKey: SQXGEAVSGWBIEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 231.7, ALogP 1.74, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: CERIPRZEHVWUHP-WXEDCJPGSA-M
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 600.67, ALogP 0.67, HBA 8, HBD 5, PSA 191.44, QED 0.2
Compound (SMILES): CC(Oc1ccccc1C1CC1)C(=O)N[C@H]1CCNC[C@@H]1F
InChIKey: WMIYGEKCPSTVIE-CNSWMUILSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin from human SSTR4 expressed in CHO-K1 cell membrane incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 306.38, ALogP 2.15, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)NC3(C(=O)Nc4ccc(Cl)cc4)CCCCC3)c2c1
InChIKey: QCWLBLHKLZUHGV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.99, ALogP 5.01, HBA 3, HBD 4, PSA 95.25, QED 0.39
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC3CCN(CC4CCOCC4)CC3)c(n1)N2
InChIKey: NQSLOMAYSOUYFR-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by MCE assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 503.61, ALogP 3.07, HBA 9, HBD 3, PSA 124.43, QED 0.54
Compound (SMILES): COc1ccc(C2COc3cc(OCc4c(C)cc(C)cc4C)ccc3C2=O)cc1
InChIKey: RNPMBRVHVZNARZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 by whole-cell patch clamp method
Measurement: IC50 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 402.49, ALogP 5.56, HBA 4, HBD 0, PSA 44.76, QED 0.56
Compound (SMILES): CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
InChIKey: XAUDCIZFSQEZFS-KBZJYINFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction expressed in human HEK293T cells by HTRF analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1852.2
Compound (SMILES): Cl.NCC(=O)NCc1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIKey: RELZCQYFYSZPJM-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 322.37, ALogP 0.96, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC(CN3CCCC3c3ccccc3C3CC3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: WZSQSANYFAMVOB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 834.01, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C)n([C@H](C)c3ccccc3)c12
InChIKey: LJVBCQJBIHMYGJ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 412.49, ALogP 5.78, HBA 6, HBD 0, PSA 65.97, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CC3(C(=O)O)CCC3)C2)c(OC(F)F)n1
InChIKey: ATLZMNIWJKIJGC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.56, ALogP 4.48, HBA 5, HBD 2, PSA 108.83, QED 0.51
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: KGAOMXUAIKVFJA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 506.67, ALogP 3.9, HBA 5, HBD 5, PSA 136.63, QED 0.19