lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCN(C(C)C)C(C)C)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: OTOQHEDNDUXMDP-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 671.07, ALogP 10.74, HBA 3, HBD 2, PSA 52.57, QED 0.19
Compound (SMILES): NC(=O)c1cccc2c(NCc3c(F)cccc3C(F)(F)F)nc(N3CCc4[nH]ncc4C3)nc12
InChIKey: QQSMKYBHDCARGE-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 485.45, ALogP 3.78, HBA 6, HBD 3, PSA 112.82, QED 0.37
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)Nc2ccccc2)C1
InChIKey: NHQRSMMVOOCIHH-CQSZACIVSA-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 336.4, ALogP 2.7, HBA 4, HBD 2, PSA 77.15, QED 0.77
Compound (SMILES): Cc1cc(-c2nc3cccnn3c2-c2ccnc(NC(=O)c3ccccc3C)c2)ccc1F
InChIKey: HQYDNVTVHFNCHL-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 437.48, ALogP 5.47, HBA 5, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): COc1ccc(Sc2c(C)c3c(N)nc(N)nc3n2C)cc1
InChIKey: OKWZEJPRXOZLRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis jirovecii
UniProt: Q9UUP5
Assay: Inhibition of Pneumocystis jirovecii recombinant DHFR expressed in Escherichia coli Rosetta Gami B (DE3) competent cells using DHFA as substrate and NADPH
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 315.4, ALogP 2.6, HBA 7, HBD 2, PSA 91.98, QED 0.77
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)N=C(N)O[C@H](CF)[C@@H]1F
InChIKey: BFEQDIQTMANSEQ-RVKKMQEKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDAEFRHDSGC-Eu after 3 hrs by HTRF assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 396.34, ALogP 2.85, HBA 5, HBD 2, PSA 89.6, QED 0.78
Compound (SMILES): CNC(=O)c1cccc(NC(=O)CN2C/C(=N/N(C)C)NC[C@@H](Cc3cc(Cl)ccc3OC)C2=O)c1
InChIKey: OSTLIXOOCBPGGI-GOSISDBHSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of recombinant human KLK7 using MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.01, ALogP 1.81, HBA 6, HBD 3, PSA 115.37, QED 0.46
Compound (SMILES): Cc1ncccc1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: QRVJKNDKLMBIDU-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 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 340.38, ALogP 4.97, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1
InChIKey: RKVOXGBEINNIFV-FIRIVFDPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes after 20 mins
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 544.49, ALogP 7.33, HBA 4, HBD 1, PSA 45.84, QED 0.22
Compound (SMILES): N#Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cccc3c2[nH]c2ccccc23)c1
InChIKey: OGCXSSRQUWIBMG-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Binding affinity to PARP14 MD2 (A994 to N1191 residues) (unknown origin) expressed in bacterial expression system by ITC assay
Measurement: Kd = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.52, ALogP 5.8, HBA 3, HBD 2, PSA 85.75, QED 0.36
Compound (SMILES): Nc1n[nH]c2cccc(I)c12
InChIKey: OEQIVIYSUJXCFG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) after 1 hr in presence of Ser/Thr-07 by fluorometric assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 259.05, ALogP 1.75, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): O=C(NO)c1ccc(Cn2nc(-c3ccc(F)cc3)cc2Cc2ccccc2)cc1
InChIKey: JOEWBFMDFCFWJV-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 = 1883 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.44, ALogP 4.45, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): CCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(C)=O)s2)cc1
InChIKey: CWVWOIDGHRSLAW-DJTWPOEFSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 assessed as reduction in conversion of acetyl-CoA to malonyl-CoA incubated for 1 to 3 hrs with substrate by MALDI-TOF-MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 332.43, ALogP 3.87, HBA 5, HBD 1, PSA 60.45, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(N)=O)CCC3
InChIKey: LPRPBURDSGRQIQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin)
Measurement: IC50 = 66879 nM (pChEMBL 4.170000076293945)
Descriptors: MW 448.95, ALogP 4.18, HBA 4, HBD 1, PSA 82.16, QED 0.64
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ncccc3C)ns2)n1
InChIKey: XFDAGNBBOZKUIP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using Tamra-PKAtide as substrate by fluorescence polarization assay
Measurement: IC50 < 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 402.49, ALogP 3.92, HBA 8, HBD 2, PSA 96.68, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(CC(=O)NCc3ccc(C#N)nc3)c2)NC(=O)N1
InChIKey: OMFMIKJEJUTHJI-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.54, ALogP 3.09, HBA 6, HBD 5, PSA 164.69, QED 0.24
Compound (SMILES): O=C(NO)C1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: KKRXEVRPSWCKFJ-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum 3D7 FLN (55 to 1193 residues) expressed in Escherichia coli BL21 using Dabcyl-HKRHSFRMRG-EDANS as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescence assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.43, ALogP 0.71, HBA 5, HBD 2, PSA 107.02, QED 0.59
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
InChIKey: YPNVHQANRSKMGX-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 476.42, ALogP 2.04, HBA 5, HBD 2, PSA 113.01, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](C)/C=C/c1ccc(Oc2cc3sc(C)nc3cc2Cl)nc1
InChIKey: YPEVGBRYJCOHDW-ZWNMCFTASA-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 387.89, ALogP 4.98, HBA 5, HBD 1, PSA 64.11, QED 0.67
Compound (SMILES): CCCN1CCC(N(Cc2cccnc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: MYAZRJLIDGICMI-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.48, ALogP 5.01, HBA 3, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCN(CCCCCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1OC
InChIKey: GDQWCUUOQPSARQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 458.62, ALogP 5.17, HBA 7, HBD 0, PSA 52.93, QED 0.33
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(O)c4ncccc34)CC2)cc1
InChIKey: XLFARLSIVRFVGA-JXMROGBWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation after 48 hrs by thioflavin T-based fluorometric assay
Measurement: IC50 = 16810 nM (pChEMBL 4.769999980926514)
Descriptors: MW 398.47, ALogP 3.17, HBA 5, HBD 1, PSA 80.46, QED 0.68
Compound (SMILES): CCN(CCCn1sc2cc(OC)c(OC)cc2c1=O)Cc1ccccc1OC
InChIKey: WHTNMFXSNZRZAH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 416.54, ALogP 4, HBA 7, HBD 0, PSA 52.93, QED 0.5
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
InChIKey: ZAKZNGHTCDPMKI-XVWUWYCTSA-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 568.56, ALogP 3.61, HBA 5, HBD 2, PSA 113.01, QED 0.35
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)C(C)(C)NC(=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)NC(C)(C)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](CCSC)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: LWXXVXDDINPHFC-TZJYYITESA-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 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 3726.28
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCNC(=O)CC)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PEESMXZDXREXBC-WVIMUZHZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45 mins by AlphaScreen assay
Measurement: IC50 = 3938 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1286.82
Compound (SMILES): CC(C)Oc1c2c(c(OC(C)C)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIKey: HEIGNXONEPFJJA-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.5, ALogP 5.2, HBA 4, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: NMAXOPDWQJADOX-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 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): CN(C)CCCNC(=O)c1ccc2nc(-c3ccc4nc(CNC(=O)CCCCCCCCCCCC(=O)NCc5nc6ccc(-c7nc8ccc(C(=O)NCCCN(C)C)cc8[nH]7)cc6[nH]5)[nH]c4c3)[nH]c2c1
InChIKey: GUBADUOQBJSQHI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 991.26, ALogP 8.11, HBA 10, HBD 8, PSA 237.6, QED 0.02
Compound (SMILES): CC(=O)c1n[nH]c2c1CN(C1=NC(NCc3c(F)cccc3C(F)(F)F)c3cccc(C(N)=O)c3N1)C2
InChIKey: RTZCNQJMASCUTI-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 515.47, ALogP 3.45, HBA 7, HBD 4, PSA 128.5, QED 0.3
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cc(CNCCN3CCCCC3)cc(CNCCN3CCCCC3)c2)CC1
InChIKey: DCQYOHBWMMOZCH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.85, ALogP 4.25, HBA 6, HBD 2, PSA 37.02, QED 0.37
Compound (SMILES): CCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: GJZYBEVOCXBQGZ-BHVANESWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 648.74, ALogP 4.59, HBA 8, HBD 2, PSA 119.58, QED 0.24
Compound (SMILES): C/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2o1
InChIKey: HSKLWHWWIOKODA-VCHYOVAHSA-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 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 325.28, ALogP 3.32, HBA 7, HBD 0, PSA 107.83, QED 0.31
Compound (SMILES): CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
InChIKey: NVDCVEDDKFLWJM-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 525.41, ALogP 7.6, HBA 4, HBD 3, PSA 79.04, QED 0.25
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1Oc1ccc(-c2ccccc2)cc1
InChIKey: XQMADURJYNLLBT-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 = 34040 nM (pChEMBL 4.46999979019165)
Descriptors: MW 327.73, ALogP 4.5, HBA 5, HBD 0, PSA 78.15, QED 0.4
Compound (SMILES): CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12
InChIKey: VINFIMKBSZJKES-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: In Vitro Enzyme Inhibition Assay: Determination of the IC50 for the heterocyclic derivative BRD4 inhibitors disclosed herein was performed as follows. His-tagged BRD4 was cloned, expressed and purified to homogeneity. Filipakopoulos et al., Nature 468:1067 (2010). BRD4 binding and inhibition was assessed by monitoring the interaction of biotinylated H4-tetraacetyl peptide (AnaSpec, H4K5/8/12/16(Ac), biotin-labeled) with the target using the AlphaScreen technology (Life Technologies). In a 384-well ProxiPlate BRD4(BD1) (2 nM final) was combined with peptide (15 nM final) in 50 mM HEPES (pH 7.3), 10 mM NaCl, 0.25 mM TCEP, 0.1% (w/v) BSA, and 0.005% (w/v) Brij-35 either in the presence of DMSO (final 0.4% DMSO) or compound dilution series in DMSO. After 20 min incubation at room temp, Alpha streptavidin donor beads and Nickel Chelate acceptor beads were added to a final concentration of 5 μg/mL. After 2 hr of equilibration, plates were read on an Envision instrument and the IC50 was calculated using a four parameter non-linear curve fit. Chemistry Example 1 (2-methyl-4-phenylisoquinolin-1-one) had an IC50 of 2.782 μM in this assay format.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.52, ALogP 3.41, HBA 7, HBD 0, PSA 83.19, QED 0.48
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)c1
InChIKey: IOWLMFCPMLOSDT-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 424.39, ALogP 2.74, HBA 8, HBD 4, PSA 160.86, QED 0.29
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(NC(=O)C4CC4)nc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BUCASPXHFMVOBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 531.57, ALogP 4.5, HBA 8, HBD 2, PSA 123.17, QED 0.36
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCO)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: MMLZLJBCUYDPKZ-YQUHGRJISA-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 601.92, ALogP 9.01, HBA 3, HBD 3, PSA 69.56, QED 0.21
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3
InChIKey: NEDYVEZMEJJRFC-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 532.93, ALogP 7.39, HBA 4, HBD 3, PSA 79.04, QED 0.24
Compound (SMILES): COCCOc1cc(CC2CCN(CCc3ccc4c(c3)CCCO4)CC2)ccc1Br
InChIKey: FMQPPLSPODBXRQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 488.47, ALogP 5.3, HBA 4, HBD 0, PSA 30.93, QED 0.45
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCCCCCn4cc(-c5ncnc6[nH]ccc56)cn4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: ZEUGFNLEOLHKAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]-ATP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 650.6, ALogP 6.77, HBA 10, HBD 3, PSA 149.52, QED 0.12
Compound (SMILES): CCC1(O)CCCN(C(=O)CCc2cc(C3NC(=O)NC(C)=C3C(=O)Nc3ccc4[nH]ncc4c3)ccc2F)C1
InChIKey: FQDQVLRANQNTFE-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 548.62, ALogP 3.66, HBA 5, HBD 5, PSA 139.45, QED 0.31
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2-c2ccc(F)cc2)c1
InChIKey: MYIZAYXMTDPUHW-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 283.26, ALogP 2.77, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: NJCOZXHFRXDUMD-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.58, ALogP 5.33, HBA 3, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): FC(F)(F)c1cnc(Cl)nc1Oc1ccccc1
InChIKey: WSJJOLXYZTWBSR-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 274.63, ALogP 3.94, HBA 3, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C1
InChIKey: IMHASVNITGOHES-PKDNWHCCSA-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 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 595.55, ALogP 2.94, HBA 6, HBD 3, PSA 142.11, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)Nc2nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: GOKFAZOSPCHSOH-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 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 607.12, ALogP 4.95, HBA 9, HBD 4, PSA 132.98, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3c(-c4ccc(F)c(C)c4)nc4cccnn34)ccn2)c1
InChIKey: MWUPDRLQBJKIBA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.48, ALogP 5.47, HBA 5, HBD 1, PSA 72.18, QED 0.4
Compound (SMILES): Cn1cc(-c2ncco2)c2ccccc2c1=O
InChIKey: VYVPGIUGYNRIJA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 226.24, ALogP 2.19, HBA 4, HBD 0, PSA 48.03, QED 0.64
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCN2CCOCC2)nc(Nc2ccc(C#N)cc2)c1
InChIKey: QKLTYLWGJQRQIN-ONEGZZNKSA-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 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 494.6, ALogP 5.39, HBA 8, HBD 2, PSA 106.23, QED 0.38
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PTAMRJLIOCHJMQ-PYNGZGNASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged recombinant human Brd4 BD2 expressed in Escherichia coli BL21 (DE3) assessed as compound binary complex formation by isothermal titration calorimetry-based assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1002.66
Compound (SMILES): N#CCC(=O)N1CC[C@@H](N(CC2CC2)c2ncnc3[nH]ccc23)C1
InChIKey: OZUOJLAXJHHURA-CYBMUJFWSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 324.39, ALogP 1.69, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CC1=C[C@@H](/C=C(\C)CCCC2=CCN(CC(=O)O)C2=O)[C@]2(OC(=O)C(C)(O)C2=O)[C@@H]2[C@@H](C)CC[C@@H]12
InChIKey: TXAFFKJATWOSLM-VVFXBVGESA-N
Target: Glycine receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75311
Assay: Positive allosteric modulation of human GlyRalpha3 expressed in HEK293 cells assessed as potentiation of glycine-induced current flux by electrophysiology method
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 485.58, ALogP 2.81, HBA 6, HBD 2, PSA 121.21, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)C(=O)N1[C@@H]2CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc3c(F)c(F)cc(F)c3F)[C@H]1CC2
InChIKey: MOTKLCQQLPQZGI-PTSAVFMGSA-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 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 635.61, ALogP 3.86, HBA 6, HBD 3, PSA 142.11, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(Cc3ccccc3)N=C2C(F)(F)F)cc1Br
InChIKey: AONMZIHFWFPMSY-ZROIWOOFSA-N
Target: LgtC (SINGLE PROTEIN), Neisseria meningitidis
UniProt: Q93EK7
Assay: Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using UDP-Gal/lactose as substrate preincubated for 30 mins with UDP-Gal followed by lactose addition measured after 20 mins in presence of MnCl2 and calf intestinal phosphatase by malachite green dye based enzyme-coupled colorimetric assay relative to control
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 439.23, ALogP 4.8, HBA 3, HBD 0, PSA 41.9, QED 0.64
Compound (SMILES): COC(=O)c1ccc(Cc2c(C)n[nH]c2C)cc1
InChIKey: LWUYTKDBEDTTLY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 244.29, ALogP 2.4, HBA 3, HBD 1, PSA 54.98, QED 0.84
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(C(=O)N[C@@H](Cc3cccnc3)C(=O)NC3(C#N)CC3)c2)c1
InChIKey: GFKQJCZJFHQYEL-QHCPKHFHSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 488.57, ALogP 2.67, HBA 6, HBD 2, PSA 129.02, QED 0.5
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: XJQPEXQHOOCRNS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 393.52, ALogP 4.48, HBA 5, HBD 2, PSA 84.86, QED 0.34
Compound (SMILES): CC(CC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1ccc2[nH]c3c(c2c1)CCCC3
InChIKey: VJKYAYGALXPDNN-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 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.51, ALogP 4.91, HBA 3, HBD 3, PSA 97.78, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(C#CCOc3cccc(C(F)(F)F)c3)c3c(N)ncnc32)C1
InChIKey: DQXCWJGWPIABJZ-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 = 209.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.46, ALogP 3.21, HBA 7, HBD 1, PSA 99.16, QED 0.46
Compound (SMILES): CC(C)OC(=O)N1CCC2(CC1)CC(CCCOc1ccc(C(=O)N3CC(O)C3)c(F)c1)C2
InChIKey: DIQYIQPVBFHDBJ-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.56, ALogP 3.84, HBA 5, HBD 1, PSA 79.31, QED 0.62
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCCCOCCCOc2ccc(Nc3ncc(C(F)(F)F)c(NCCCN(C)C(=O)C4CCC4)n3)cc2)C(C)(C)C)cc1
InChIKey: HBRPAVOAWSFQHJ-IIWOMYBWSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to human full length wild-type TBK1 expressed in mammalian expression system
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1082.3
Compound (SMILES): CNC[C@]1(c2ccc(Cl)c(Cl)c2)CC[C@](C)(O)CC1
InChIKey: IEEXXKGDHWBIJX-SHTZXODSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)-mediated uptake
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 302.25, ALogP 3.78, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCC(C(=O)NCCCCCN)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: OXKMEQMPMCNVPR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGase 2 using R-I-Cad/DMC as substrate preincubated for 5 mins followed by substrate addition measured at 30 secs interval over 900 secs by fluorescence anisotropy assay
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 638.88, ALogP 5.96, HBA 5, HBD 2, PSA 94.82, QED 0.11
Compound (SMILES): CN(Cc1ccc(OCCCN)cc1)c1nc2ccc(Oc3ccc(C#N)cc3)cc2s1.O=C(O)C(F)(F)F
InChIKey: QDRRPAPOJRFZCR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as decrease in KCl-induced calcium mobilization measured after 600 secs post compound addition and 300 secs post KCl addition in presence of CaV1 blocker nifedipine by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 444.56, ALogP 5.32, HBA 7, HBD 1, PSA 84.4, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccccc2-c2cc(C(=O)NCCN3CCCCC3)cc(C(=O)NCCN3CCCCC3)c2)CC1
InChIKey: TXHWRTFCAGUONB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.81, ALogP 3.53, HBA 6, HBD 2, PSA 71.16, QED 0.43
Compound (SMILES): Cc1ccc(-c2ccc(-c3nc4ccccc4c(C(=O)O)c3C)cc2)c(Cl)n1
InChIKey: VNZPMYKXQRSPAH-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 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 388.85, ALogP 5.93, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12
InChIKey: MQQITMDASYWXQJ-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.47, ALogP 5.14, HBA 2, HBD 2, PSA 61.96, QED 0.51
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)cc2)cc1
InChIKey: RCQGVPRZIIVADX-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.6, ALogP 4.91, HBA 4, HBD 0, PSA 55.84, QED 0.57
Compound (SMILES): COc1ncc(-c2cc3c(C)nc(N)nc3s2)cc1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: JBLPKNBKTJTXEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal GST-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Kinase-GLo luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 467.99, ALogP 4.17, HBA 9, HBD 2, PSA 120.09, QED 0.45
Compound (SMILES): COCCOc1cc(Br)cc(CC2CCN(CCc3cc4c(cc3Cl)OCCO4)CC2)c1
InChIKey: JPXOLXCDNZUCCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT expressed in HEK293 cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 524.88, ALogP 5.4, HBA 5, HBD 0, PSA 40.16, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)COC(=O)/C=C(\C)CCC=C(C)C)c(I)cc1O
InChIKey: UQTPQYVSYSETPZ-RIYZIHGNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human SH-SY5Y cells assessed as reduction in capsaicin-induced intracellular calcium accumulation preincubated with cells followed by capsaicin addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 487.33, ALogP 3.86, HBA 5, HBD 2, PSA 84.86, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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
InChIKey: BLSKCYKLXHEUHH-BYPGACHISA-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 = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 3381.73
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2cc3oc4cccc(O)c4c(=O)c3c(O)c2O)cc1
InChIKey: FNPJGKDSSRCXQC-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 424.39, ALogP 2.74, HBA 8, HBD 4, PSA 160.86, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cnc(OCCc2ccccc2)nc1Cl
InChIKey: APNPKAJEHXCUST-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 = 7270 nM (pChEMBL 5.139999866485596)
Descriptors: MW 279.68, ALogP 2.66, HBA 5, HBD 0, PSA 78.15, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(CN2CCOCC2)c1
InChIKey: FHQJAMUJPVTFPX-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Non-competitive inhibition of recombinant human cathepsin B exopeptidase activity assessed as inhibitory constant for enzyme-inhibitor complex using Abz-Gly-Ile-Val-Arg-Ala-Lys(Dnp)-OH as substrate in presence of pH 5 acetate buffer by fluorescence assay
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 238.24, ALogP 1.13, HBA 5, HBD 1, PSA 75.84, QED 0.63
Compound (SMILES): CC[C@@H]1c2[nH]ncc2CN1C1=NC(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2N1
InChIKey: WVPDUUPGFXGMMZ-ZZWBGTBQSA-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 501.49, ALogP 4.2, HBA 6, HBD 4, PSA 111.43, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc(-c2cc([C@H](Cc3ccccc3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)nnc2C)cc1
InChIKey: ARGAWPOUZMCKAP-ZOYLIWTNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate measured after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 595.06, ALogP 5.37, HBA 9, HBD 2, PSA 136.81, QED 0.22
Compound (SMILES): O=C(N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1cccc2cccnc12
InChIKey: NTSSOTGWHADUQL-TVNSMHFRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain expressed in Pichia pastoris using Z-phe-Arg-AMC as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 1, PSA 76.13, QED 0.41
Compound (SMILES): Nc1nc(N)c2nc(CCC(=O)c3ccccc3)ccc2n1
InChIKey: OCKAAZIOHBHKTN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 293.33, ALogP 2, HBA 6, HBD 2, PSA 107.78, QED 0.71
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)C(C)(C)NC(=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)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C)C(=O)O
InChIKey: VOAHEMPVJQPKFT-BXSKOSDCSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIP receptor expressed in HEK293 cells assessed as increase in cAMP level after 5 hrs by CRE driven luciferase reporter gene assay
Measurement: EC50 = 0.133 nM (pChEMBL 9.880000114440918)
Descriptors: MW 3921.43
Compound (SMILES): O=C(O)CNC(=O)c1cc(NC(=O)c2cc(Cl)c(Cl)[nH]2)c[nH]1
InChIKey: ZBAXHCYDXPVVNZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAAO using D-kynurenine as substrate
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.14, ALogP 1.72, HBA 3, HBD 5, PSA 127.08, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1-c1cc(C(=O)NCCN2CCCCC2)cc(C(=O)NCCN2CCCCC2)c1
InChIKey: YSKOGCAZGBZVKS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.73, ALogP 3.85, HBA 5, HBD 2, PSA 67.92, QED 0.47
Compound (SMILES): CC(C)Oc1ccc(-c2cc(-c3ccc(Oc4ccccc4)cc3)cc(C(=O)O)n2)cc1
InChIKey: BOGRMKSTPVKXJW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of TAMRA-Bak peptide from His6-MBP-tagged recombinant human MCl-1 (172 to 327 residues) expressed in HMS174 (DE3) cells by fluorescence polarization assay
Measurement: Ki = 7330 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.48, ALogP 6.69, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): Nc1nc(-c2cc(Br)cc(C(F)(F)F)c2)c(C(=O)c2ccccc2Cl)s1
InChIKey: DWEDZWSSQACUGB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) at after 1 hr by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 461.69, ALogP 6.06, HBA 4, HBD 1, PSA 55.98, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(NC(=O)C(C)(C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)c1
InChIKey: QDPDFAMDCIUMLZ-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 529.65, ALogP 4.02, HBA 8, HBD 3, PSA 111.72, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)OCC(=O)NCc1ccc(O)c(OC)c1
InChIKey: AUKMYSFMGMRGAT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at TRPV1 (unknown origin) expressed in human SH-SY5Y cells assessed as increase in calcium influx after 25 mins by Fluo-4 NW dye-based fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.47, ALogP 3.7, HBA 5, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](CSCC(=O)O)NC(=O)c2cc(OC)c3ccccc3n2)CC1
InChIKey: GPGIPSADKMYPJC-GOSISDBHSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 504.57, ALogP 1.46, HBA 8, HBD 2, PSA 138.37, QED 0.52
Compound (SMILES): CN(C)CCCNCc1ccc(Cl)c(Cl)c1
InChIKey: FIGFDBVBDYLQFP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.2, ALogP 3.03, HBA 2, HBD 1, PSA 15.27, QED 0.79
Compound (SMILES): COc1cccc(C(NC(=O)c2cccc(C(F)(F)F)c2Cl)C23CCC(CC2)CN3C)c1
InChIKey: CIHMIVIBYAALEJ-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 = 177 nM (pChEMBL 6.75)
Descriptors: MW 466.93, ALogP 5.71, HBA 3, HBD 1, PSA 41.57, QED 0.61