lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCN1CCN(Cc2cn(-c3cc(NC(=S)NCC)ncn3)cn2)CC1
InChIKey: XYDCYQBHTMJALO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 384.51, ALogP 0.72, HBA 7, HBD 2, PSA 74.14, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: FSKQTMOQBQLUJM-DMZSRTOMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 10.31 nM (pChEMBL 7.989999771118164)
Descriptors: MW 3421.79
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)cc1
InChIKey: USXUWYURYKVKNO-JTHBVZDNSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccc(Cl)cc2)C(=O)O1
InChIKey: NMMBOAVVJDOKHT-MDWZMJQESA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 352.81, ALogP 2.99, HBA 5, HBD 1, PSA 72.83, QED 0.67
Compound (SMILES): CCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: LETAIVGIJSJURH-GUQPDBRLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 3779.28
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(CO)c1)C(F)(F)F
InChIKey: BLVGQUDNZRRGEJ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Scintillation Proximity Assay (SPA): HIF-2a: The total assay volume was about 100 uL in the following configuration: 2 uL compound in 100% DMSO, 88 uL buffer with protein and probe and 10 uL 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 nM 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 compound, a buffer solution, consisting of 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 183 and 100 nM HIF-2Î± HIS TAG-PASB Domain, was made 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 the compounds, 88 uL 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 uL 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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.73, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): C[C@]12CC[C@H](N3CCOCC3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4ccncc4c3)CC[C@@H]12
InChIKey: HWGPZZNHQBCBRY-DVLLIWGRSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 472.72, ALogP 7.06, HBA 3, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): Cc1c2c(=O)oc3ccc(Br)cc3c2nn1-c1ccccc1
InChIKey: GQPFYLKQKXBNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OC1CC1
InChIKey: NKFXNBZYAWFRIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.37, ALogP 3.97, HBA 7, HBD 1, PSA 87.5, QED 0.61
Compound (SMILES): CN(CCCNC(=O)c1ccc(Br)cc1F)Cc1ccccc1
InChIKey: VWZWORFVAMBTRI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.27, ALogP 3.84, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): NC(=O)NC/C=C\CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: ZEUBXUYIRFFOOY-QOZQEUDZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at mAChR M3 in human CCRF-CEM cells assessed as inhibition of acetylcholine-mediated calcium flux incubated for 25 mins followed by acetylcholine stimulation measured for 90 secs
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 405.55, ALogP 2.7, HBA 4, HBD 3, PSA 83.28, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Cn2ccc(=O)[nH]c2=O)c1
InChIKey: HMAHXFQWQPTYAB-UHFFFAOYSA-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 = 4357.7 nM (pChEMBL 5.360000133514404)
Descriptors: MW 340.32, ALogP -1.47, HBA 7, HBD 4, PSA 164.35, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccsc2)cc1
InChIKey: WLUFSTGYINZTIL-ZBJSNUHESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 291.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 449.58, ALogP 2.99, HBA 7, HBD 2, PSA 118.69, QED 0.42
Compound (SMILES): Clc1cccc(Nc2ccc(N3CC4CC(C3)N4)cn2)c1
InChIKey: ZVMQAHYHODITTD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 300.79, ALogP 3.03, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1[S+]([O-])CC
InChIKey: FWJNRNHBABIVNF-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal deletion human NMT1 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.47, ALogP 4.12, HBA 5, HBD 0, PSA 71.48, QED 0.45
Compound (SMILES): O=C(O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: VPBCQBFYCXEYCP-OWOJBTEDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 575.56, ALogP 5.3, HBA 8, HBD 3, PSA 118.22, QED 0.21
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccccc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HUDRYBPIQWAXIO-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 19920 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.5, ALogP 2.04, HBA 4, HBD 3, PSA 93.45, QED 0.65
Compound (SMILES): CCN(CC)CCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4
InChIKey: NWGWLKZJSMGBJL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.52, ALogP 5.01, HBA 7, HBD 0, PSA 62.28, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2)n1
InChIKey: NJRWVVJEQIMSFC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 21.52 nM (pChEMBL 7.670000076293945)
Descriptors: MW 427.29, ALogP 5.82, HBA 3, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1CCNC1)c1cc2cc(F)ccc2[nH]1
InChIKey: JSQCPIVPEMGCJM-JBYOLUDKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 406.46, ALogP 2.43, HBA 3, HBD 4, PSA 86.02, QED 0.54
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CCn4cc(Cc5ccccc5)nn4)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: SPHPOFIEIUWULW-XDWIQRAOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 702.2, ALogP 6.43, HBA 11, HBD 0, PSA 135.91, QED 0.11
Compound (SMILES): O=C(Nc1nc(-c2cccc(O)c2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: QBXBSSTWLQXFOW-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 380.43, ALogP 3.91, HBA 6, HBD 2, PSA 80.68, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCn1cnc3cc(Cl)c([N+](=O)[O-])cc3c1=O)CC2
InChIKey: ODCFZGVNKYQFEL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 458.9, ALogP 3.42, HBA 8, HBD 0, PSA 99.73, QED 0.39
Compound (SMILES): NC(=O)c1oncc1-c1ccccc1
InChIKey: ALMMAJKYQVWJLB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 188.19, ALogP 1.44, HBA 3, HBD 1, PSA 69.12, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)Nc3cc(-c4ccccc4)ccc3N)CCC3(CCNCC3)C2)cc1Cl
InChIKey: REEYOFHEYMZINV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.11, ALogP 5.3, HBA 6, HBD 3, PSA 110.52, QED 0.36
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-YTVPBXPZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(N3CCN(c4ccccc4)CC3)n2)cc1
InChIKey: SSIAPPPVWSHIRZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 465.95, ALogP 2.96, HBA 8, HBD 1, PSA 86.72, QED 0.62
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2cc3occ(-c4ccc(Cl)cc4)c3cc12
InChIKey: INLNWRRUOASIJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.77, ALogP 4.8, HBA 4, HBD 1, PSA 80.65, QED 0.53
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1sc(=N)n2-c1c(C)cc(C)cc1C
InChIKey: WOWDTPMKMJMTLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-Tyr0-sauvagine from human CRFR1 expressed in HEK293 cell membrane homogenates after 120 mins by gamma counting method
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.57, ALogP 4.82, HBA 6, HBD 1, PSA 57.8, QED 0.66
Compound (SMILES): NC(=O)c1cc2ccc(OC(F)F)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: GJXCXKAZYFHUTR-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.34, ALogP 3.35, HBA 4, HBD 2, PSA 94.55, QED 0.66
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCN12
InChIKey: XEAXSXZMJKZJSE-PDGQHHTCSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1
InChIKey: JHHVTZUPBAYGDQ-ZHJWVTAZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.62, ALogP 3.29, HBA 5, HBD 2, PSA 43.43, QED 0.8
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc(C(F)(F)F)c1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HFVVKDNXMLNOSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 218.9 nM (pChEMBL 6.659999847412109)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: DIPLSSSKOMYGTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.77, ALogP 3.34, HBA 4, HBD 2, PSA 81.73, QED 0.82
Compound (SMILES): CC(C)OCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: UJDDGCWBOZHHHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 352.31
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccccc1Cl
InChIKey: DQPANFAHOIAJEA-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.62, ALogP 3.53, HBA 4, HBD 2, PSA 83.56, QED 0.73
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: GQCDHQYNDPEVLB-VZRZFWOCSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using emulsified olive oil as substrate pretreated with substrate for 5 mins followed by enzyme addition and measured after 30 mins
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 524.11, ALogP 6.73, HBA 6, HBD 0, PSA 74.08, QED 0.16
Compound (SMILES): O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc3ccsc23)c1
InChIKey: FRUVCGVXUWSDQY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human His-thioredoxin-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) cells using Fluor de Lys (R)-HDAC8 as substrate by fluorometric method
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 346.8, ALogP 3.93, HBA 4, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): COc1cc(-c2ccc(C3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)[O-])cc4O3)c(F)c2)c(F)cn1.[Na+]
InChIKey: QLIWVYFLNVKIHM-GFTAQQBESA-M
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins by HTRF assay
Measurement: EC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 479.52, ALogP 6.32, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)NCC(=O)O.Cl
InChIKey: QHKDREUNSYWLOS-FNIUFUSKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of CD13 on surface of human ES2 cells using L-leucine-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 365.43, ALogP -0.35, HBA 5, HBD 5, PSA 141.75, QED 0.38
Compound (SMILES): CC[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cc(C)c(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIKey: JOLUEKLYBWIOKL-HOCLYGCPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 472.47, ALogP 5.17, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)C(=O)C2
InChIKey: GVYLUNMYJIQLNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.93, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=c1oc2ccccc2c2c1c(Cc1ccccc1)nn2Cc1ccccc1
InChIKey: UBIDKICMKAZKQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.78, HBA 4, HBD 0, PSA 48.03, QED 0.43
Compound (SMILES): CCCCn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: GRAHICROOXJIEL-SFQUDFHCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 19.18 nM (pChEMBL 7.71999979019165)
Descriptors: MW 413.51, ALogP 4.09, HBA 6, HBD 1, PSA 77.76, QED 0.55
Compound (SMILES): CN1CC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: IGEOIWIIRKAHCI-RRPUWOKSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.53, ALogP 2.64, HBA 4, HBD 2, PSA 66.37, QED 0.69
Compound (SMILES): Cc1nc(Nc2c[nH]nc2C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c2cc(C(C)C)sc2n1
InChIKey: AJLZQJOCQFFRQL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by Hotspot assay
Measurement: IC50 = 19.24 nM (pChEMBL 7.71999979019165)
Descriptors: MW 504.66, ALogP 4.59, HBA 8, HBD 3, PSA 102.07, QED 0.34
Compound (SMILES): NC(=O)N1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DLHXJDOQAMLZOO-RPBOFIJWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 462.64, ALogP 2.56, HBA 5, HBD 2, PSA 77.73, QED 0.66
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: NHIVVTDJMQAKAA-JOCHJYFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 405.47, ALogP 5.04, HBA 3, HBD 3, PSA 84.22, QED 0.5
Compound (SMILES): CC(C)Oc1cc(-c2nc(CN3CCN(CCO)CC3)cs2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: RACYTTCRBPEXAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 686.3, ALogP 5.82, HBA 12, HBD 3, PSA 132.81, QED 0.16
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.5, ALogP 3.78, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): O=S1(=O)CCC(O)c2c1ccc(Oc1cc(F)cc(F)c1)c2C(F)F
InChIKey: NWOVRJBAQZTUDO-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.33, ALogP 3.91, HBA 4, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: CIGSBKXHEYMHAF-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.52 nM (pChEMBL 7.78000020980835)
Descriptors: MW 474.61, ALogP 4.45, HBA 6, HBD 1, PSA 83.36, QED 0.51
Compound (SMILES): NC(=O)CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JKZNUSZFORUEAM-VIFPVBQESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (Phe107 to Pro449 residues) expressed in Escherichia coli using Ac-Pro-Leu-Gly-S-Leu-Leu-Gly-OEt as substrate after 1 hr measured at 1 min time interval for 30 mins by microplate photometric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.31, ALogP -0.41, HBA 6, HBD 3, PSA 169.7, QED 0.43
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3cc(F)cc(Cl)c3)cc21
InChIKey: MHEYPAGTECIVME-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.83, ALogP 5.44, HBA 5, HBD 1, PSA 73.58, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FHENSXABGZNXRO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate 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 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2
InChIKey: YKGCBLWILMDSAV-SFHVURJKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 354.4, ALogP 4.32, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N(C)C)nc1
InChIKey: FHENBXDMOZPSDR-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 550.63, ALogP 4.52, HBA 6, HBD 1, PSA 64.6, QED 0.46
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCCOc2ccc3cc(-c4ccc(Cl)c(Cl)c4)c(=O)oc3c2)nn1
InChIKey: KPWMSWAMMPHMOK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 661.68, ALogP 7.94, HBA 9, HBD 1, PSA 99.25, QED 0.08
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged human HDAC8 (1 to 377 residues) expressed in Baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCCC(C)(C)O)c3O)O2)cc(O)c1O
InChIKey: PMYDFIHKZVYFAG-FZXOMJPYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 472.53, ALogP 4.65, HBA 8, HBD 5, PSA 136.68, QED 0.28
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(N4CCC4)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: OQRSXZZTAADKFM-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 452.41, ALogP 2.61, HBA 7, HBD 2, PSA 105.73, QED 0.69
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc(Cl)ccc21
InChIKey: INDMCILJGPHHCG-NTUHNPAUSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.88, ALogP 3.48, HBA 6, HBD 1, PSA 77.76, QED 0.62
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\SC(=O)NC1=O)cn2C
InChIKey: JMLUECUVEMXFOZ-XGICHPGQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 5, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)sc(=O)n3CCOc2ccc(CC(OCC(F)(F)F)C(=O)O)cc2)cc(OC)c1
InChIKey: UJLBSAOUZCZAHT-BJMVGYQFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 631.63, ALogP 5.63, HBA 9, HBD 1, PSA 113.29, QED 0.14
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) 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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3C[C@@H](OC)C3)c(=O)n2C)cn1
InChIKey: HAYQMMTYYBRDQT-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.46, ALogP 3.59, HBA 7, HBD 0, PSA 71.17, QED 0.49
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OCCN)c1.Cl
InChIKey: IJDATLLSLMKNSM-PPHPATTJSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase B preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 457.31, ALogP 2.51, HBA 6, HBD 4, PSA 135.54, QED 0.45
Compound (SMILES): CN(Cc1cnn(C)c1)C(=O)NCCN1Cc2ccccc2C1
InChIKey: JCICVVADSCUPDE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.41, ALogP 1.58, HBA 4, HBD 1, PSA 53.4, QED 0.91
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F
InChIKey: SDDZGCNKTOUMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.29, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): CCCCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: PRJVGJUTDILMSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 486.58, ALogP 3.58, HBA 8, HBD 1, PSA 101.18, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCc3cccc(OC)c3)c2)cc1
InChIKey: UHWCIAZVEIMHSF-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Antagonist activity at human GLUT1 expressed in HEK293 cells transfected with GLUT1 shRNA assessed as inhibition of [3H]2-deoxy-D-glucose uptake preincubated for 5 mins followed by [3H]2-deoxy-D-glucose addition and measured after 6 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 468.55, ALogP 5.52, HBA 5, HBD 0, PSA 60.89, QED 0.31
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1
InChIKey: VWVMXLKFSHMROH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Reversible competitive inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463.13, ALogP 2.85, HBA 4, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): CN1CCCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: GYCGDJCBFLWXEK-XWGVYQGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.55, ALogP 2.41, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-MRXNPFEDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)c2ccc(O)cc2o1
InChIKey: AYZXTEMZEGPHPD-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 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Br)cc2-c2nnn[nH]2)cc1
InChIKey: ASTYWJNAEXIZFK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): C/C(=C\CCP(=O)(COC(=O)C(C)(C)C)Oc1cccc2ccccc12)CO
InChIKey: IIEQXCDFVNSLNO-RQZCQDPDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human PBMC-derived Vgamma9Vdelta2 T cells assessed as induction of interferon gamma production in response to K562 cells preincubated for 4 hrs with K562 cells followed by 11 days incubation post compound wash out with subsequent coculturing with Vgamma9Vdelta2 T cells for 20 hrs by ELISA
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 404.44, ALogP 5.37, HBA 5, HBD 1, PSA 72.83, QED 0.36
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: KHKLSMMMMRFDLK-OAQYLSRUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.46, ALogP 4.43, HBA 4, HBD 3, PSA 97.11, QED 0.53
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NO)CC1
InChIKey: WHVPVWOHWOTPPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 652.62, ALogP 6.48, HBA 6, HBD 2, PSA 97.71, QED 0.23
Compound (SMILES): O=C(CC1CCCCC1)Nc1cccc2nc(Cl)ccc12
InChIKey: UNRRRVKDFFXKOI-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 302.81, ALogP 4.8, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccc4ccccc4c3)c2C(F)(F)F)cc1
InChIKey: RZVJOWTWCDOOAH-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 assay
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.41, ALogP 3.32, HBA 6, HBD 1, PSA 107.94, QED 0.48
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(N)c1)C(=O)c1ncccc1C2=O
InChIKey: MKOXUBRPWVNUIR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 348.31, ALogP 2.56, HBA 7, HBD 1, PSA 112.49, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RMDQDEMQEQPCAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 156.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)ccc2ncnn12
InChIKey: LTQGDRFIXLPJTK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 236.19, ALogP -0.75, HBA 6, HBD 3, PSA 116.82, QED 0.65
Compound (SMILES): O=C(c1cc(Sc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: RGAZMHUPRHCZEP-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.44, ALogP 4.41, HBA 4, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCCCCCCOc1cccc(/C=C2\N=C3SCCCN3C2=O)c1
InChIKey: CCXPWLGMUNRHCH-CLCOLTQESA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 6, HBA 5, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1OC
InChIKey: SMVRQKDHIRRQCD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 expressed in HEK cells co-expressing Galpha15 assessed as reduction in L-AP4-induced intracellular calcium flux pretreated for 142 secs followed by glutamate addition and subsequent stimulation of L-AP4 for 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 358.79, ALogP 3.19, HBA 6, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): Cc1cc(Oc2ccc(S(=O)(=O)N3CC(C(=O)O)Cc4ccccc43)cc2)cc(C)c1Cl
InChIKey: RGQCMYHCMAKVGY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-BAK binding to His6 tagged MBP fused recombinant human MCL1 (172 to 327 residues) expressed in Escherichia coli by fluorescence polarization competition assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 471.96, ALogP 5.2, HBA 4, HBD 1, PSA 83.91, QED 0.55