lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: QFHSRCBINDSHRO-SXOMAYOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.67, ALogP 3.5, HBA 5, HBD 1, PSA 34.64, QED 0.67
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(C(F)F)c2F)nc1Nc1cccc(CO)c1
InChIKey: MRFACZIHKBDRKA-OALUTQOASA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.53, ALogP 4.73, HBA 7, HBD 3, PSA 76.55, QED 0.45
Compound (SMILES): Nc1nc(NCc2ccncc2)nc2sc(-c3ccco3)nc12
InChIKey: KHTVOKLHZZCRHX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-IBGZPJMESA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F
InChIKey: CJALQIMLCKESQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.73, ALogP 4.7, HBA 4, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: HDVAYLPTZDWOMH-INIZCTEOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 546.61, ALogP 3.08, HBA 11, HBD 4, PSA 169.53, QED 0.24
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1C1CCCC1
InChIKey: VMFNGGJHVCGNJO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 486.62, ALogP 4.6, HBA 6, HBD 1, PSA 83.36, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: SQLVYKIAHHIDJF-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.42, ALogP 2.32, HBA 6, HBD 2, PSA 108.07, QED 0.45
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: PYEOWMYSNXSXCF-BGYRXZFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 3.54, HBA 9, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: NAJIXIIQQNROSO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: IPRGYSAYIGOGMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 269.11, ALogP 0.74, HBA 3, HBD 2, PSA 103.25, QED 0.83
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccn1
InChIKey: OMTMFLTXXIJRAC-NTEUORMPSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.79, ALogP 2.65, HBA 6, HBD 1, PSA 85.72, QED 0.64
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(OC)c(OC)c2)c1
InChIKey: SHUIZLANTVXOQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of human GST-tagged SHP1 (244 to 570 residues) expressed in Escherichia coli BL21-CondenPlus (DE3) using pNNP as substrate
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 630.72, ALogP 4.85, HBA 9, HBD 4, PSA 162.55, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2cn(CC3CC3)c3ccccc23)C(=O)O1
InChIKey: XHUGZQWFSKJGAZ-LICLKQGHSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 411.5, ALogP 3.7, HBA 6, HBD 1, PSA 77.76, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)cn1
InChIKey: QDQFGRCUJGQRLD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 23.55 nM (pChEMBL 7.630000114440918)
Descriptors: MW 400.48, ALogP 5.64, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-DBAYTGFXSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK13 (1 to 1512 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CCCNc1ccc2ncc(-c3cccc(O)c3)n2n1
InChIKey: BBRVCZSXNXYZKS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Inhibition of Plasmodium falciparum recombinant His-tagged CDPK1 expressed in Escherichia coli BL21(DE3) after 1 hr in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 268.32, ALogP 2.92, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)nc1N[C@H](C)C(C)C
InChIKey: GFUUFEUYGAMCSI-PVAVHDDUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 2, PSA 69.21, QED 0.72
Compound (SMILES): [3H]C(C(=O)O)C([3H])c1ccn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)c1
InChIKey: USAXUWZJQPBEDO-IUMQBUKISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 2 hrs by scintillation counting method
Measurement: Kd = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): CN1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: SUABTRANGSWJMA-OAQYLSRUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(F)c1
InChIKey: VVFMFUGAHRAYJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 339.42, ALogP 2.59, HBA 5, HBD 1, PSA 45.98, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CCN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: SLBUZTZXRPRDNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal GST-tagged TNKS2 (667 to 1166 residues) expressed in baculovirus infected sf9 cells using histone as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 520.61, ALogP 4.52, HBA 5, HBD 1, PSA 95.6, QED 0.55
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ncc(C#N)cc3F)ccc2F)N=C(N)CO[C@@H]1F
InChIKey: PASVPQXUHXFXJX-ZWKOTPCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cell membranes by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.34, ALogP 2.38, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)cc1
InChIKey: LSDKEGHHJAOTNT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Br)cc5OC(F)(F)F)CC4)cc3)cc2n1
InChIKey: TZWYOSPYPXTORG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 586.37, ALogP 5.9, HBA 6, HBD 3, PSA 119.23, QED 0.24
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccccc2)s1
InChIKey: PGZGQAUICPGCAT-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 266.37, ALogP 3.94, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cccs4)sc3n2)c1
InChIKey: DZBPQTHYQQLPHZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: BRJJFRIYSWVUDW-BHGWPJFGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.49, ALogP 0.05, HBA 8, HBD 2, PSA 148.46, QED 0.38
Compound (SMILES): O=C(Nc1cc(-c2ccc3cc[nH]c3c2)cc2[nH]ncc12)c1ccccn1
InChIKey: VHXRPEQBBZVPFA-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 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.39, ALogP 4.36, HBA 3, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): COc1ccccc1CNCCCCCCNC(=O)c1cc(Cl)nc(Cl)c1
InChIKey: IRZDPXVHGNXLGP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 410.35, ALogP 4.48, HBA 4, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): O=C(O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: XKPJAYXICQQVTD-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of Pseudomonas aeruginosa PAK secreted full length ExoS using human GST-fused vH-Ras as substrate preincubated for 10 mins followed by epsilonNAD+ addition measured at 30 mins in presence of 14.3.3beta and epsilonNAD+ by real-time fluorescent assay
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 264.31, ALogP 1.49, HBA 4, HBD 2, PSA 83.05, QED 0.88
Compound (SMILES): COc1ccc(C(=O)OCC2(CO)C/C(=C\c3ccc(Cl)cc3)C(=O)O2)cc1
InChIKey: QUTRNEOYUSHTBW-MHWRWJLKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 402.83, ALogP 3.27, HBA 6, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(Cl)c(Cl)c4)cc3)c12
InChIKey: ZCGKVBJAWNXBSX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 17.48 nM (pChEMBL 7.760000228881836)
Descriptors: MW 428.35, ALogP 5.93, HBA 3, HBD 4, PSA 78.76, QED 0.3
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4ccc(Cl)cc4Cl)cc3)c12
InChIKey: ANJMTRKKSQNBTH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 21.35 nM (pChEMBL 7.670000076293945)
Descriptors: MW 428.35, ALogP 5.93, HBA 3, HBD 4, PSA 78.76, QED 0.3
Compound (SMILES): CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4cc(-c5nnn(C)n5)ccc43)c3ccccc3)cc2)CC1
InChIKey: REMWVXFHAPBPEU-ZIADKAODSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 563.67, ALogP 3.02, HBA 9, HBD 2, PSA 111.52, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YJNBLIDDFWLIGI-YFWBWJTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1161.38
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(COc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: ABUATJUYOFRPHD-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 482.51, ALogP 2.74, HBA 6, HBD 3, PSA 126.32, QED 0.45
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC[C@H](O)CO
InChIKey: SQWPYMHLYZKCEN-FDDCHVKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 540.64, ALogP 2.03, HBA 8, HBD 5, PSA 157.55, QED 0.18
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: ACSQLTBPYZSGBA-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 357.41, ALogP 0.7, HBA 6, HBD 2, PSA 106.98, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: MVOJTTLXXQHARV-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 14.31 nM (pChEMBL 7.840000152587891)
Descriptors: MW 443.59, ALogP 3.24, HBA 5, HBD 3, PSA 90.9, QED 0.51
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: ILGXMOUJVRIKDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 6829.7 nM (pChEMBL 5.170000076293945)
Descriptors: MW 522.97, ALogP 5, HBA 6, HBD 2, PSA 132.61, QED 0.31
Compound (SMILES): O=S(=O)(c1cc(Cl)c(O)c2ncccc12)C1CCCC1
InChIKey: KUYRRWBHFLIXHG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of c-terminal hexa-His tagged rat MB-COMT expressed in HEK293 cell membrane homogenate using norepinephrine as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 311.79, ALogP 3.31, HBA 4, HBD 1, PSA 67.26, QED 0.92
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)N(C)c1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: UCIGDQGRBJJTDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 598.75, ALogP 3.48, HBA 9, HBD 0, PSA 91.34, QED 0.37
Compound (SMILES): CNC(=O)CN(Cc1ccc(F)cc1)C(=O)[C@H]1CC[C@@H](NC(=O)Cc2sc3ccccc3c2C)CC1
InChIKey: OGRLXIDPURNQSU-GRGXKFILSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using 2-trans-dodecenoyl-CoA as substrate in presence of NADH after 1 hr by fluorescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 509.65, ALogP 4.34, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): Cc1cc(/N=N/c2ccc3c(c2)CCC(=O)N3)c(N)cc1O
InChIKey: ANMQADUROYWADA-FMQUCBEESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human SAE cells assessed as reduction in TLR3 agonist poly(I:C) -induced IL-8 RNA expression preincubated for 24 hrs followed by poly(I:C) addition and measured after 4 hrs by SYBR green dye-based qRT-PCR analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 296.33, ALogP 3.58, HBA 5, HBD 3, PSA 100.07, QED 0.58
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2cccc(/N=N/c3ccccc3)c2)C1
InChIKey: ICLXFBQEDLKKEJ-FYTMPNSFSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): CN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-WMZHIEFXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of sigma 1 receptor (unknown origin)
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: OCDZWKNOLDBYHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 204.3, ALogP 2.58, HBA 3, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): CC(=O)c1c(O)c2cc(Br)ccc2oc1=O
InChIKey: CZVCQXLWYJTEDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 283.08, ALogP 2.46, HBA 4, HBD 1, PSA 67.51, QED 0.64
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)C#Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: MFUJENNOOPDNPH-GUBAZUDTSA-N
Target: C-C chemokine receptor type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P46092
Assay: Antagonist activity at human CCR10 expressed in human U2OS cells assessed as inhibition of CCL27-induced beta-arrestin recruitment pre-incubated for 30 mins before CCL27 stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 885.07, ALogP 2.71, HBA 10, HBD 2, PSA 192.04, QED 0.17
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@@H](O)C3)c(=O)n2C)cn1
InChIKey: KQVBMIJXOAYEIU-GASCZTMLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.43, ALogP 2.93, HBA 7, HBD 1, PSA 82.17, QED 0.56
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
InChIKey: TYGZNGFFKJJPJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.61, ALogP 5.03, HBA 6, HBD 1, PSA 65.77, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: GXEWWEPRKCMGJF-NXUCNJKMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 835.06, ALogP -1.56, HBA 10, HBD 11, PSA 339.91, QED 0.03
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1Cc1ccccc1
InChIKey: NWVUYWNPEZVRNH-QGZVFWFLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): CC(C)(C)[Si](C)(C)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O)[C@]3(CC[C@@H]21)CO3
InChIKey: JLNKRLINVQCRAG-SFQQMKOASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.7
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1)C(C)C
InChIKey: JTWIYMAFEITWBP-IBGZPJMESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 515.64, ALogP 3.31, HBA 7, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=C(Nc1ncc(Cc2ccccc2Cl)s1)C(c1ccccc1)c1ccccc1
InChIKey: PCCRSEBWEGGETI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in NIH3T3 cells
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 418.95, ALogP 6.16, HBA 3, HBD 1, PSA 41.99, QED 0.41
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCC1B(O)O
InChIKey: FKCMADOPPWWGNZ-MQWKRIRWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 214.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CCc1ccccc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: IMOPFJJATPPZRX-VLOLPVCOSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1125.35
Compound (SMILES): COc1cc2ccn(CCOc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)c2cc1OC
InChIKey: RKKAAKVIUVYFTF-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged/N-terminal GST-tagged full length recombinant human HDAC3/NcoR2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 483.57, ALogP 4.52, HBA 7, HBD 3, PSA 111.05, QED 0.18
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: NQVLXXVFNQHZKR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccccn3)nn2)cc1
InChIKey: JPYUYFYRGAKWHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to human carbonic anhydrase 4 by stopped flow CO2 hydration assay
Measurement: Ki = 389.3 nM (pChEMBL 6.409999847412109)
Descriptors: MW 329.34, ALogP 0.54, HBA 7, HBD 1, PSA 120.83, QED 0.7
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccc(F)cc5)[nH]c4c3)nc12
InChIKey: ACFLSTWPZCAEMB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2OC(C)C)c(Cl)c1Cl
InChIKey: TZRVMOGDHOAVRQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 428.27, ALogP 3.48, HBA 4, HBD 4, PSA 120.52, QED 0.54
Compound (SMILES): NCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4cc(NS(=O)(=O)c5ccc(Cl)s5)ccc4o3)cc2)cc1
InChIKey: VBUCAAQVTLWTNJ-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 575.09, ALogP 5.27, HBA 8, HBD 3, PSA 144.39, QED 0.23
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CC1CCCCC1)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: RNLVYINGLBPILI-UHSQPCAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 473.71, ALogP 4.47, HBA 5, HBD 2, PSA 43.43, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)c3cccc4c(N5CCOCC5)ccc(c34)C2=O)cc1
InChIKey: AHBZRNHYXZOOBT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant full-length HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.45, ALogP 2.59, HBA 6, HBD 2, PSA 99.18, QED 0.37
Compound (SMILES): CC(=O)c1ccc(NC(=O)OCC[C@@H]2C=C[C@]3(C(=O)O)[C@@H](CC(C)=C[C@H]3/C=C(\Cl)c3ccc(C(=O)O)cc3)C2)cc1
InChIKey: RZKYZUOJBSZVJQ-MFWMJVLBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 578.06, ALogP 7.04, HBA 5, HBD 3, PSA 130, QED 0.22
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: DLCUOANMQWMLPN-XLNRJJMWSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457, ALogP 5.64, HBA 5, HBD 0, PSA 51.13, QED 0.36
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCN12
InChIKey: IRTUCEKNLHYDDY-BOPFTXTBSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): CC[C@@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1
InChIKey: YEUFFJBHCLNGAD-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 452.56, ALogP 4.75, HBA 2, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4[nH]ncc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: YQMNQZDDRYQFJG-SFHVURJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 498.54, ALogP 2.84, HBA 7, HBD 4, PSA 145.77, QED 0.22
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)C)cc1.Cl
InChIKey: AQFXPLLCLGDLAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 302.4, ALogP 0.33, HBA 5, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MYBIYOGYGXIDJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 612.16, ALogP 4.14, HBA 12, HBD 2, PSA 130.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccccc2)cc1
InChIKey: QXGWYHOBBBQCNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 376.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 301.37, ALogP 1.6, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccco2)cc1
InChIKey: UMMWZPCPUKQVFM-HEHNFIMWSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
Descriptors: MW 419.48, ALogP 2.22, HBA 7, HBD 2, PSA 131.83, QED 0.45
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOKDUJYLRRCMRY-PZMAVKSXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells assessed as reduction in NDP-MSH-induced response incubated for 2 hrs by AlphaScreen cAMP assay based Schild analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 957.15, ALogP -0.88, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
InChIKey: ICLQIWQIYDYVTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 198.22, ALogP 1.65, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): Cc1c2c(=O)oc3ccc([N+](=O)[O-])cc3c2nn1-c1ccccc1
InChIKey: OWBAXBOGFXPYNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 359.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 321.29, ALogP 3.35, HBA 6, HBD 0, PSA 91.17, QED 0.32
Compound (SMILES): Cc1c(Br)cnc(OCc2ccc(F)cc2)c1C(=O)NC1CCCCCC1
InChIKey: CWTGHHSTVKDLKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 435.34, ALogP 5.32, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: ZNWNRZNMXPXZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 298.18
Compound (SMILES): CC(C)(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: IKXXNANBPFEGKO-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at recombinant rat CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 359.41, ALogP 1.67, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1C(=O)c1ccncc1
InChIKey: SURAWYIAXPVHGO-XDBKRARRSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA T2A mutant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 769.53, ALogP -2.39, HBA 19, HBD 8, PSA 348.22, QED 0.04
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)c(F)c1
InChIKey: RLBBKIIKOLHGAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.32, ALogP 2.97, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)COCc2ccccc2)cc1
InChIKey: BVXMBPJDDZCZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 400.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: PDPAMBMCZNAPSO-LPZNKSAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 in human ES-2 cell surface using L-leucine-p-nitroanilide as substrate and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 68730 nM (pChEMBL 4.159999847412109)
Descriptors: MW 450.47, ALogP -0.36, HBA 8, HBD 4, PSA 156.51, QED 0.36
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(=O)(=O)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZDMWQHIIHYYGIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 493.98, ALogP 4.18, HBA 7, HBD 1, PSA 97.19, QED 0.46
Compound (SMILES): C#CCN(C)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: VFBYGRIXBHEZMJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 12435 nM (pChEMBL 4.909999847412109)
Descriptors: MW 343.46, ALogP 1.08, HBA 6, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: UHXSTTRUCZHDJW-QVWIHFFISA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1165.37
Compound (SMILES): O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIKey: CRKMXHLUZCJURN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length human PDE4B1
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 317.78, ALogP 2.83, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1
InChIKey: BNHKKAWGNKMZHC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein L138F mutant assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 406.51, ALogP 3.77, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): CNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: RZLGGVDLRFPCDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.49, ALogP 0.27, HBA 6, HBD 4, PSA 130.75, QED 0.45
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: DKFKIHZPQKGGTE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.88, ALogP 3.07, HBA 6, HBD 2, PSA 114.19, QED 0.63
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(\F)CN
InChIKey: MLQQKXMYXPIYTH-JSVKHPCNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using BFC as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): CCc1nc2c(o1)CC(c1ccc(C)cc1C)CC2=O
InChIKey: CPKZCQHJDFSOJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Negative allosteric modulator activity at human mGlu7 assessed as reduction in Ca2+ mobilization by HTS assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 269.34, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.83