lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2c1NC(N1Cc3c(N)n[nH]c3C13CCCC3)=NC2NCc1c(F)cccc1C(F)(F)F
InChIKey: OZBINFPUOLIMKK-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of recombinant human CD38 extracellular domain expressed in Pichia pastoris using NAD as substrate pretreated for 30 mins followed by substrate addition measured after 15 to 45 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 542.54, ALogP 4.1, HBA 7, HBD 5, PSA 137.45, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1OC1CCCCC1
InChIKey: JHPNXCWGKNADSU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.68, ALogP 2.75, HBA 5, HBD 0, PSA 78.15, QED 0.47
Compound (SMILES): COc1c(NS(=O)(=O)c2ccc3ccccc3c2)cc2oc3cccc(OC)c3c(=O)c2c1O
InChIKey: PSAGQSNNEAMDSV-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.49, ALogP 4.62, HBA 7, HBD 2, PSA 115.07, QED 0.35
Compound (SMILES): CCc1cc(-c2ccc(F)cc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: SFZMTNSPHWOSDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using Boc-Lys-(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 339.37, ALogP 3.42, HBA 4, HBD 2, PSA 67.15, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1ccccc1
InChIKey: PVWQKCDWEXGQET-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 251.63, ALogP 2.83, HBA 5, HBD 0, PSA 78.15, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3cc(C)ccc3C)c2)NC(=O)N1
InChIKey: WVYPJRPGGXFBPN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 540.6, ALogP 4.44, HBA 4, HBD 5, PSA 128.01, QED 0.24
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](CC(N)=O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: PRQAGFKRCMJZTA-KRWDZBQOSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457.49, ALogP 0.52, HBA 7, HBD 2, PSA 144.16, QED 0.62
Compound (SMILES): O=C(c1cc2c(c(F)c1Nc1ccc(I)cc1F)OCC2)N1C[C@@H](O)CO1
InChIKey: RHWWIMBJXCUCMA-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) using Ser/Thr 03 peptide substrate after 4 hrs by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.23, ALogP 3, HBA 5, HBD 2, PSA 71.03, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c1
InChIKey: HPTVFLBBUVVNJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild-type EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using tyrosine04 peptide as substrate after 60 mins in presence of ATP by Z-LYTE assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.71, ALogP 4.21, HBA 9, HBD 4, PSA 126.99, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(CCCOc3ccccc3)c3c(N)ncnc32)C1
InChIKey: LOMWAPSKWFGKHY-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using biotinylated substrate after 50 mins by HTRF assay
Measurement: IC50 = 22.18 nM (pChEMBL 7.650000095367432)
Descriptors: MW 406.49, ALogP 2.77, HBA 7, HBD 1, PSA 99.16, QED 0.48
Compound (SMILES): CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2=O
InChIKey: LTYQNZUPTCIVLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Partial agonist activity at human EP4 receptor expressed in HEK293-AEQ17 cells assessed as cAMP accumulation by aequorin luminescence assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.43, ALogP 4.06, HBA 5, HBD 1, PSA 93.14, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2c[nH]cn2)CC1
InChIKey: MAHQZXCIMKJDNJ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 457.5, ALogP 5.13, HBA 3, HBD 2, PSA 64.26, QED 0.54
Compound (SMILES): OC1CC23CCCCC2(C1)CN(Cc1ccccc1)CC3
InChIKey: FCSMMVOFPXUORW-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 285.43, ALogP 3.59, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cc[n+]([O-])c(C)c3)c2)ccc1F
InChIKey: RNPHICWBCUQEML-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 454.47, ALogP 4.1, HBA 6, HBD 1, PSA 99.12, QED 0.33
Compound (SMILES): Cc1c(-c2ccc(-c3cccnc3Cl)cc2)nc2ccc(Cl)cc2c1C(=O)O
InChIKey: XFRXVJSJQYTAJN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.27, ALogP 6.28, HBA 3, HBD 1, PSA 63.08, QED 0.4
Compound (SMILES): Fc1ccc(N2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)cc1
InChIKey: LZGRICYHJWLQKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.41, ALogP 6.26, HBA 6, HBD 0, PSA 50.08, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NC3CC4CCC3(C)C4(C)C)c2)NC(=O)N1
InChIKey: GNABXCIXMYVFCC-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 544.63, ALogP 4.91, HBA 4, HBD 5, PSA 128.01, QED 0.31
Compound (SMILES): CCOC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: VCVWXKKWDOJNIT-QDEZUTFSSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 328.28, ALogP 4.6, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): C/C(=N\OC(=O)c1ccccc1C)c1nc2ccccc2o1
InChIKey: RKBPKQLCMRGZAE-XDHOZWIPSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 1 to 5 mins followed by substrate addition
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 294.31, ALogP 3.72, HBA 5, HBD 0, PSA 64.69, QED 0.42
Compound (SMILES): CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(-c5nnn[nH]5)cc4)n3)c2c1
InChIKey: MCIGEYWIXGMNDK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.45, ALogP 3.48, HBA 8, HBD 2, PSA 110.09, QED 0.47
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cccc(C(F)(F)F)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: QGLGPFRYCJIILK-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 601.63, ALogP 7.52, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccnc3Cl)cc2)nc2ccccc12
InChIKey: XJOJFRCSTAFMFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH (unknown origin) expressed in Escherichia coli Rosetta2(DE3) assessed as reduction of DCIP using dihydroorotate as substrate preincubated for 30 mins followed by substrate addition in presence of CoQ10 measured after 1 hr
Measurement: IC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](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)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C(=O)O
InChIKey: PNRPFBMNRPUKMV-XLFANGFGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 3724.19
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1
InChIKey: RNSBVQNXRDUTET-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 536.89, ALogP 7.22, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CNC(=O)c1ccc(Sc2cccc(NC(=S)Nc3ccc(F)c(C(F)(F)F)c3)c2)nc1
InChIKey: WQSDNULKTSJQDD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.51, ALogP 5.56, HBA 4, HBD 3, PSA 66.05, QED 0.33
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCCCCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JBIIKDKNHKRHAP-WLYBTZAXSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.66, ALogP 6.92, HBA 3, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCCCC2)CC1
InChIKey: RPNYJEAEQMBRPP-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 473.58, ALogP 6.78, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)c2ccon2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: FQXKAYIJELOXSR-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of Anti-Fas antibody-induced caspase-3 activity in human Jurkat E6-1 cells using Ac-DEVD-AMC substrate by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.39, ALogP 1.69, HBA 7, HBD 2, PSA 139.04, QED 0.39
Compound (SMILES): CCC(=O)c1ccc(Cl)c2nc3n(c12)CCCN3c1ccc(Cl)cc1Cl
InChIKey: HKLRBZMRJJZMRF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 408.72, ALogP 6.13, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): COc1ccc(-c2csc(-c3ncccn3)n2)cc1
InChIKey: ZGUARMYVUWRTFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in supersomes (unknown origin) using 7-methoxy-4-trifloromethyl coumarone as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3187.68 nM (pChEMBL 5.5)
Descriptors: MW 269.33, ALogP 3.28, HBA 5, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1cccc(-c2cnn(C)c2)c1)C12CCC(CC1)CN2C
InChIKey: LATPANDAAPVGDM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.61, ALogP 5.05, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCC(NC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: LYQSVWZURIPXOS-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 391.44, ALogP 4.8, HBA 2, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3cccc(Cl)c3)c2)ccc1F
InChIKey: RWTFBQBPISMKTK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 457.9, ALogP 5.81, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCc3ccc(S(N)(=O)=O)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: BXOAPIHMAFBMFT-SXVKIKQOSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 727.07, ALogP 9.52, HBA 4, HBD 3, PSA 109.49, QED 0.18
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)OCC(=O)NCc1ccc(O)c(O)c1
InChIKey: TYBKSGRXKAFYHA-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as intracellular calcium accumulation by Fluo-4 NW dye based fluorescence assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.41, ALogP 2.95, HBA 5, HBD 3, PSA 95.86, QED 0.29
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3ccccc3C(F)(F)F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: GJBLHGKKCXJTPV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES1 expressed in CHO cells assessed as reduction in PGE2 production using PGH2 as substrate incubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 535.35, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCC(C)N3CCCCCC3)c2)NC(=O)N1
InChIKey: GGBZKEUJSBAORU-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of GRK2 (unknown origin) preincubated for 10 mins followed by peptide substrate and ATP addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 547.64, ALogP 3.96, HBA 5, HBD 5, PSA 131.25, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2)c1
InChIKey: NYJLXELRMWJXFN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 313.29, ALogP 2.68, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)C1
InChIKey: CFDYEXSKYGIDBR-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866-end residues) in presence of ATP
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 402.44, ALogP 1.77, HBA 7, HBD 1, PSA 125.33, QED 0.51
Compound (SMILES): Clc1ncc(-c2ncco2)c(Nc2ccccc2)n1
InChIKey: PNMWJTMYZFIYGA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human N-terminal His6-tagged Pin1 PPIase activity expressed in Escherichia coli BL21 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 10 mins followed by substrate addition monitored for 90 secs by protease enzyme coupled based spectrophotometric analysis
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 272.7, ALogP 3.53, HBA 5, HBD 1, PSA 63.84, QED 0.74
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(S(=N)(=O)CC)c2)cc1
InChIKey: UWOGTZNIUXUBEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 522.73, ALogP 5.33, HBA 6, HBD 1, PSA 96.76, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(O[C@@H]3CCN(C(=O)CC4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: CXZKTGUDKIFUPC-GOSISDBHSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal His6-tagged PI3K p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 544.63, ALogP 2.21, HBA 10, HBD 1, PSA 137.77, QED 0.45
Compound (SMILES): CC(C)NC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: POOAVDWSEJSNMK-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 >= 7200 nM (pChEMBL 5.14300012588501)
Descriptors: MW 343.43, ALogP 5.52, HBA 1, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: LLRUSPOBXPXIKJ-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 705.06, ALogP 8.36, HBA 5, HBD 2, PSA 86.71, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)C1CCNCC1)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)CC1)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: SHSYKKUUTCBGCE-CIDMMOAFSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount micro scintillation analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 2804.47
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(C(=O)OCC)[nH]1
InChIKey: YNCDTUWATWJQPC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length recombinant human untagged ERalpha expressed in Sf insect cells by fluorescence polarization assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 343.47, ALogP 5.09, HBA 3, HBD 2, PSA 62.32, QED 0.66
Compound (SMILES): O=C(O)CC(O)/C=N/c1cc(Cl)cc(Cl)c1O
InChIKey: UDXVLCPDLOOCQH-YIXHJXPBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 subtype C integrase in presence of biotinylated DNA by colorimetric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.09, ALogP 2.24, HBA 4, HBD 3, PSA 90.12, QED 0.74
Compound (SMILES): Nc1nc2cc(-c3ccccc3)cc(-c3ccc(C(=O)O)cc3)c2c(=O)n1CC1CCCO1
InChIKey: PIZMQHRWXXIJLM-UHFFFAOYSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum plasmepsin-1 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured every 1 min within 8 to 15 mins by FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 441.49, ALogP 4.19, HBA 6, HBD 2, PSA 107.44, QED 0.48
Compound (SMILES): CCc1nc(C)c(N2CCCn3c2nc2c(Cl)ccc(C(OC(F)F)C(F)(F)F)c23)c(C)n1
InChIKey: BVFHZVLYHNWSJG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 489.88, ALogP 6.04, HBA 6, HBD 0, PSA 56.07, QED 0.41
Compound (SMILES): Cc1cc(C)n2cc(Cn3cc(Cn4ccc5nc(-c6ccccc6F)nc-5c4)nn3)nc2n1
InChIKey: LFLMWFNNLYGERD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 37.03 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.49, ALogP 3.54, HBA 9, HBD 0, PSA 91.61, QED 0.4
Compound (SMILES): C[C@]12CC[C@H](OC(=O)CCCCCCCC(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MROKFPZJYMXPMH-APJCQQALSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1alpha/GluN2B receptor expressed in HEK293 cells assessed as potentiation of glutamate-induced current response at holding potential -60mV by whole cell voltage clamp method
Measurement: EC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 458.64, ALogP 6.25, HBA 4, HBD 1, PSA 80.67, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(Sc2ccc(NC(=S)Nc3ccc(OC(F)(F)F)cc3)cc2)nc1
InChIKey: CIPFLCWHTLTZPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using MEK1 as substrate measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.52, ALogP 5.3, HBA 5, HBD 3, PSA 75.28, QED 0.42
Compound (SMILES): CC(=O)NCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1
InChIKey: UHGRQDPSSKEARG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expressed in Sf21 insect cells using CK2tide as substrate treated for 20 mins measured after 90 mins in presence of MgCl2 by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.35, ALogP 1.15, HBA 7, HBD 2, PSA 125.59, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cccc(NC(=O)c2cc(Cl)ccn2)c1
InChIKey: IHNMUUKLBQZLHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 391.82, ALogP 4.12, HBA 4, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): Clc1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCN(C5CCCCC5)CC4)ncnc32)cc1
InChIKey: VPTMSXJNQDCVLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 expressed in CHOK1 cell membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.47, ALogP 6.24, HBA 6, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): COc1ccc2cc(-c3c(C)c(-c4cccc(C)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1
InChIKey: XPJALVJGGXMTAB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor expressed in HEK293T cells assessed as inhibition of glucagon-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 547.66, ALogP 6.81, HBA 5, HBD 2, PSA 93.45, QED 0.21
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CC(CN1C)C2
InChIKey: NVWAOCKTOOXEHN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.46, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): O=C(CN1CCC(CF)(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)C1)N1CCN(c2ccc(-c3ncccn3)cc2)CC1
InChIKey: BPNTYZHWYPLMHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 636.71, ALogP 4.77, HBA 7, HBD 2, PSA 110.35, QED 0.25
Compound (SMILES): CCN1C2CCC1(C(NC(=O)c1c(C)cccc1C)c1ccccc1)CC2
InChIKey: IVALQCXBILWALL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.52, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Oc1ccc(C2=C(c3ccc(/C=C/c4ccccc4)cc3)c3ccc(F)cc3OCC2)cc1
InChIKey: SYUHCUWRIJSWEO-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 22440 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.51, ALogP 7.44, HBA 2, HBD 1, PSA 29.46, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCCC5)C4)c3c2)cn1
InChIKey: XZOKDNDTVXQYCM-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin) using lipid substrate after 40 mins by kinase-Glo assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.51, ALogP 3.9, HBA 6, HBD 1, PSA 80.24, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NO)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(Cl)c1
InChIKey: JTIVLMROTBHFKQ-MURVUTHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccccc3)ccc21
InChIKey: JXUQRXKBUXOQDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.52, ALogP 5.81, HBA 3, HBD 2, PSA 63.13, QED 0.4
Compound (SMILES): C=CCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)n1
InChIKey: NHBZBIVTYRITRU-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using poly (A)/oligo (dT)15 as template/primer assessed as decrease in biotin-dUTP incorporation after 1 hr by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 421.5, ALogP 6.24, HBA 6, HBD 2, PSA 93.76, QED 0.33
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(NCC3(C)CCOCC3)c(S(C)(=N)=O)c2)cc1
InChIKey: DUGITJSUKYUZNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 521.75, ALogP 5.36, HBA 6, HBD 2, PSA 99.56, QED 0.44
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CCC2
InChIKey: AIOMBGCFBMKYEU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808-end residues) in presence of ATP
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): O=C(O)CCCOc1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1
InChIKey: IUOGSZBWLCLRBZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 434.46, ALogP 5.52, HBA 4, HBD 2, PSA 75.99, QED 0.48
Compound (SMILES): Cc1cccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: MFBKZWLALLZSEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by modified Ellman assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 361.27, ALogP 5.46, HBA 3, HBD 0, PSA 27.05, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1
InChIKey: RIZSKCOIMBFADC-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of recombinant PGAM1 (unknown origin) using 3-PG as substrate preincubated for 2 mins followed by substrate addition
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.49, ALogP 4.16, HBA 7, HBD 4, PSA 137.07, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(S(C)(=O)=O)c(F)c1)C2
InChIKey: PSCUPLULPUGOAV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.59, ALogP 4.82, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): CCN1C(=O)COc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: MJGQNAOLSSWFQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.91, ALogP 3.95, HBA 5, HBD 2, PSA 111.53, QED 0.66
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1
InChIKey: LZLBRISQTJVZNP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma (unknown origin) expressed in human HeLa-derived HG5LN cells transfected with the GAL4 DNA-binding domain fused to the ROR gamma ligand-binding domain assessed as inhibition of transcriptional activity after 18 hrs by luminescence-based luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.62, ALogP 4.4, HBA 5, HBD 1, PSA 76.07, QED 0.57
Compound (SMILES): COc1cc2c(cc1C13CC4CC(CC(C4)C1)C3)[C@H]1CC[C@]3(C)C=C(C(=O)O)C[C@H]3[C@@H]1CC2
InChIKey: YJYOXXKKTWSPAL-AZMRRYRXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) expressed in HEK293 cells measured after 48 hrs post transfection by dual-luciferase reporter gene assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 446.63, ALogP 6.64, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: YPHKCWZCTRFORA-WCENMHOUSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yields after 4 to 5 days in presence of 10% FBS/15 mg/ml HSA by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 656.01, ALogP 8.53, HBA 4, HBD 3, PSA 64.6, QED 0.19
Compound (SMILES): COC(=O)c1cn(C)c(=O)c2ccccc12
InChIKey: XPYRLFSTILIXAD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged human BRD4-BD1 using H4K5acK8acK12acK16ac as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 217.22, ALogP 1.33, HBA 4, HBD 0, PSA 48.3, QED 0.68
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccn2)NC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: MVNPRIUTZRYTRV-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 3.26, HBA 4, HBD 2, PSA 94.88, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccc(C2=C(c3ccc(O)cc3)CCOc3cc(F)ccc32)cc1)N1CCNCC1
InChIKey: ANMNQZATXMJWEF-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol (fluoromone) from human recombinant full-length estrogen receptor alpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.54, ALogP 4.72, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): C#CCOc1nc2cccc(C)c2c(=O)o1
InChIKey: SCYFYGWMUGITLN-UHFFFAOYSA-N
Target: Rhomboid protease GluP (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54493
Assay: Competitive inhibition of Bacillus subtilis rhomboid YqgP preincubated for 30 mins followed by FP-Rh addition measured after 1 hr by gel-based ABPP method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 215.21, ALogP 1.51, HBA 4, HBD 0, PSA 52.33, QED 0.71
Compound (SMILES): CCC1Oc2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc2N(CC)C1=O
InChIKey: MXBRMCOSYXPAHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-(R)-N-(2-(3,5-difluoro-4-(trimethylsilyl)phenylamino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-5-(2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)methylene)-2H-pyrrol-5-yl)pentanamide from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.97, ALogP 4.73, HBA 5, HBD 2, PSA 111.53, QED 0.56
Compound (SMILES): COc1cc(Cl)c(Cc2ccc3c(c2)CC3)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: WDOGUZLOANEPGD-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.89, ALogP 1.55, HBA 6, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc2c(c1)CC2
InChIKey: PJEAZUIBUWXFBS-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human small intestinal SGLT1 expressed in CHOK1 cells assessed as decrease in [14C]-AMG uptake preincubated for 10 mins followed by [14C]-AMG addition and measured after 2 hrs by TopCount method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.47, ALogP 1.16, HBA 6, HBD 5, PSA 110.38, QED 0.52
Compound (SMILES): Cc1cccc(C)c1C(=O)NC(c1ccccc1)C12CCC(CC1)N2C1CC1
InChIKey: WFAOLWPJUBLNAA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1 expressed in CHO cells assessed as reduction in [3H]glycine uptake pretreated for 15 mins followed by [3H]glycine addition measured after 2 hrs by Topcount method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.53, ALogP 4.93, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): O=S(=O)(Cc1cccc(F)c1)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: UCDUGNYGGOXJQJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Displacement of ARTK(Bio)QTARK(Aoa-RADP)S from His6-tagged PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system after 30 mins by AlphaScreen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.5, ALogP 6.07, HBA 2, HBD 2, PSA 61.96, QED 0.36
Compound (SMILES): CN(Cc1ccccc1)CC(C(=O)c1ccc(Cl)cc1)n1cnc2ccccc2c1=O
InChIKey: VIRSYWYTAKFHQH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of human coxsackievirus B3 protease 3C expressed in Escherichia coli (BL21) using fluorogenic-Dabcyl-KEALFQGPPQFE-Edans as substrate after 1 hr by FRET assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 431.92, ALogP 4.61, HBA 5, HBD 0, PSA 55.2, QED 0.4
Compound (SMILES): C(=C/c1nn2c(-c3ccccc3)nnc2s1)\c1ccco1
InChIKey: VFNYPCFCYTWFBV-CMDGGOBGSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human His6-SUMO tagged DOT1L (1 to 416 residues) expressed in Escherichia coli BL21(DE3) using oligonucleosome as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting method
Measurement: IC50 = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.34, ALogP 3.62, HBA 6, HBD 0, PSA 56.22, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1nnc(Oc2ccc(OCC3CC3)cc2Cl)s1
InChIKey: WJNLRKUFDAZPIR-AEBAWRHJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 393.9, ALogP 4.31, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(Cn3ccc4nc(-c5ccccc5F)nc-4c3)nn2)c1
InChIKey: JRWWRNYQACWEOK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus genotype 1b NS5B RNA-dependent-RNA polymerase assessed as reduction in viral replication after 72 hrs by indirect immunofluorescence assay
Measurement: EC50 = 12.64 nM (pChEMBL 7.900000095367432)
Descriptors: MW 400.42, ALogP 3.83, HBA 7, HBD 0, PSA 70.65, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCc2ccsc23)cc1
InChIKey: RGBUVAXGHYFXSQ-UHFFFAOYSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine and alpha-ketoglutaric acid as substrate by spectrophotometric analysis
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.5, ALogP 3.01, HBA 5, HBD 0, PSA 55.84, QED 0.82
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccc(C)[n+]([O-])c3)c2)ccc1F
InChIKey: QLURYKVIFSRCNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human FLAG-tagged p38alpha expressed in baculovirus expression system using GFP-ATF2 (19 to 96 residues) as substrate preincubated for 5 mins followed by ATP addition measured after 20 mins by TR-FRET assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.47, ALogP 4.1, HBA 6, HBD 1, PSA 99.12, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(N3CCOCC3)c2)nc1
InChIKey: PQKGDDIKGMRUSA-QGZVFWFLSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.49, ALogP 3.92, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccnc2c1OCCO2
InChIKey: PIQCSLHUIQNOJQ-MXBOTTGLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 624.53, ALogP 5.16, HBA 9, HBD 1, PSA 95.4, QED 0.26
Compound (SMILES): CCc1cnc(N2CCC3(CC2)CC(CCCOc2ccc(S(C)(=O)=O)cc2F)C3)nc1
InChIKey: WPHRKACAXCQHTL-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 461.6, ALogP 4.44, HBA 6, HBD 0, PSA 72.39, QED 0.54
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OC)c3ccccc3n2)C[C@@H]1C
InChIKey: WRPKENDQGLXVIT-AWEZNQCLSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]2MeSADP from P2Y12 receptor in human platelets after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.46, ALogP 1.66, HBA 6, HBD 1, PSA 101.07, QED 0.8