lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1nccs1
InChIKey: RPQDEUULIGRPHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 287.39, ALogP 2.92, HBA 4, HBD 1, PSA 45.23, QED 0.94
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(I)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: ANLLKEQWCAFUCO-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.21, ALogP 2.27, HBA 7, HBD 1, PSA 90.52, QED 0.54
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1
InChIKey: SFDCNWPOHFHZDB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CC(C)(C)CC(=O)N1CCC2(C(=O)Nc3ccccc32)C1c1cccc(-c2ccc(CO)c(S(C)(=O)=O)c2)c1
InChIKey: CUNZKYVACXRKTP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 546.69, ALogP 4.85, HBA 5, HBD 2, PSA 103.78, QED 0.48
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: LMPWKFOZVIGRJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 392.51, ALogP 3.32, HBA 7, HBD 2, PSA 79.1, QED 0.67
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)C1=O)C(N)=O
InChIKey: JYMBNMBVBDQPDI-HYCPZOMXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 2832.1
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N4CC(C)(N)C4)n3)cc12
InChIKey: GVLDGIHQNWBDIR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 294.36, ALogP 1.87, HBA 5, HBD 2, PSA 83.72, QED 0.75
Compound (SMILES): O=c1ccc2cc(O)c(O)c(CN3CCCC3)c2o1
InChIKey: XLTKHRCSRDRLSK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 27970 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.28, ALogP 1.8, HBA 5, HBD 2, PSA 73.91, QED 0.64
Compound (SMILES): O=C(NO)c1ccc(NC(=O)c2ccc(C3CC3)cc2)cc1
InChIKey: AZQYECILTLBYIV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in SF9 baculovirus using FAM- labelled acetylated peptide as substrate measured by Electrophoretic mobility shift assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 296.33, ALogP 2.94, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIKey: SQSSNDLMMQDSMJ-IZZDOVSWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.4, ALogP 4.49, HBA 2, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(C(F)(F)F)cc24)C3)nc1C(F)(F)F
InChIKey: GKFUTHVAVQPTFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 532.47, ALogP 3.82, HBA 6, HBD 3, PSA 103.01, QED 0.43
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: NCAPDVHCWFIPPZ-ZJWAASNJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to human Mcl1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1664.89
Compound (SMILES): CC(C)(C)C(=O)Nc1sc2c(c1C(N)=O)CCC(C(C)(C)C)C2
InChIKey: QJDASIZKRQHFFS-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHY3
Assay: Inhibition of GFP-fused mouse ANO1 channel expressed in HEK293A cells assessed as inhibition of ATP-induced channel current amplitude at membrane potential of +80 mV by patch clamp electrophysiology assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.5, ALogP 3.98, HBA 3, HBD 2, PSA 72.19, QED 0.86
Compound (SMILES): Cc1cc(N2CCCc3nc([C@@H](C)NC(=O)c4ccc(F)cc4)ccc32)ccn1
InChIKey: CCCUHVXQQKRIFV-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 390.46, ALogP 4.5, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): c1cncc(-c2ccnc3[nH]c(-c4n[nH]c5ncc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: OLBDNEBUSBYBHZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 486.58, ALogP 5.61, HBA 6, HBD 2, PSA 99.27, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Nc3ccccc3)c3c(=O)[nH]c4ccccc4c3c2)cc1
InChIKey: MBXJDZFFRJRWBY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 376.46, ALogP 6.4, HBA 2, HBD 2, PSA 44.89, QED 0.36
Compound (SMILES): CC12CCCN1Cc1[nH]c3cc(F)cc4c3c1C2=NNC4=O
InChIKey: NQRAYRDWMXKNOG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in Escherichia coli BL21(DE3) cells pre-incubated for 30 mins before addition of activated DNA and NAD by fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 298.32, ALogP 2.12, HBA 3, HBD 2, PSA 60.49, QED 0.78
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: PVQMNPDPHHUNAN-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 354.33, ALogP 2.58, HBA 5, HBD 1, PSA 71.26, QED 0.89
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: QUMCIHKVKQYNPA-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.75, ALogP 4.79, HBA 10, HBD 2, PSA 113.33, QED 0.39
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCNCC2)c1
InChIKey: AVGHGSKYPBYCGD-NLFFAJNJSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.64, ALogP 2.89, HBA 6, HBD 3, PSA 97.8, QED 0.52
Compound (SMILES): Cc1cc2c(-c3cnn(C)c3)cnc(N[C@@H]3CCN(C)C[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: FSTOGEPIYVQSFF-FGZHOGPDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.61, ALogP 2.81, HBA 7, HBD 3, PSA 107.94, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O
InChIKey: MKZDZRPOKVDRTF-UFCAUPGHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1877.34
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: ISGHGKARQYJBTN-NSCUHMNNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2155 nM (pChEMBL 5.670000076293945)
Descriptors: MW 415.5, ALogP 4.24, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CO[C@H]1NC(=O)c2c1c1c3ccccc3[nH]c1c1c2c2ccccc2n1[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: OGSKRAMTUVAKQU-JBPDVAJASA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 487.51, ALogP 2.82, HBA 7, HBD 5, PSA 128.97, QED 0.26
Compound (SMILES): COc1ccc(OC)c(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)c1
InChIKey: YRABJYQCLKEVCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped flow CO2 hydrase assay
Measurement: Ki = 833.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.38, ALogP 2.07, HBA 7, HBD 1, PSA 117.54, QED 0.74
Compound (SMILES): CC#CC(=O)N1CCC[C@@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 100.9 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(F)(F)F)n2)cc2cn(C3CCNCC3)nc12
InChIKey: VHGYVQSUIYINKY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells by cell based anti-inflammatory assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.41, ALogP 3.64, HBA 6, HBD 2, PSA 81.07, QED 0.68
Compound (SMILES): CN(C)Cc1nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2[nH]1
InChIKey: OHMKUKNYYOHYNP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human N-terminal GST-fused ALK L1196M mutant cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 insect cells using Srctide as substrate measured after 1 hr by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 486.99, ALogP 3.93, HBA 8, HBD 4, PSA 127.93, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc(SC(F)(F)F)cc2)c(C(=O)O)c1
InChIKey: LMRSRPGCWLTGMK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.34, ALogP 4.26, HBA 4, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(-c2coc3ccc(-c4cnsc4)nc23)cc1
InChIKey: GEXQRIJEFKNHPX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 334.44, ALogP 5.92, HBA 4, HBD 0, PSA 38.92, QED 0.46
Compound (SMILES): Cc1cccc(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)Nc4ccncc4)CC3)c(=O)c3c(C)cccc32)c1C#N
InChIKey: UIEGUWBRAAXPAC-YHBQERECSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 521.62, ALogP 4.54, HBA 7, HBD 1, PSA 109.78, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccc(O)cc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: NWFHUQJFMQWVFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of recombinant HIV-1 p66/p51 reverse transcriptase K103N mutant assessed as inhibition of [3H]dTTP incorporation using poly(rA)/oligo(dT) as templates incubated for 15 mins by MicroBeta scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 468.96, ALogP 4.91, HBA 4, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: TYZVGHNHMXVHTN-KGLIPLIRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 336.39, ALogP 1.36, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc[n+](Cc3ccccc3)cc2)cc1.[Br-]
InChIKey: FCSWWXDRJDLYTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.41, ALogP 3.67, HBA 2, HBD 1, PSA 42.21, QED 0.7
Compound (SMILES): CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2
InChIKey: VRGRKKSAGJKMRY-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Binding affinity to recombinant His-tagged MTH1 isoform p18 (M1 to V156 residues) (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 355.4, ALogP 2.15, HBA 7, HBD 2, PSA 94.06, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIKey: AKFNADJKXYYHSU-WHPWKXGYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in pooled human liver microsomes using phenacetin as substrate in presence of NADPH incubated for 10 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.69, ALogP 2.87, HBA 7, HBD 2, PSA 102.84, QED 0.62
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: UBCFZCZECGYOND-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 517.62, ALogP 4.47, HBA 9, HBD 0, PSA 84.92, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(F)(F)F)ccc2OC)[nH]1
InChIKey: HSFRSCKOBBRJQG-RPWUZVMVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 562.68, ALogP 6.31, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): Cc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: MKGGMBKNAGTJNM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 288.32, ALogP 3.73, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccccc3C)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FXRXNBVYNBHKIT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human GST-fused ALK5 expressed in baculovirus infected Sf9 cells assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.48, ALogP 5.24, HBA 4, HBD 3, PSA 82.28, QED 0.38
Compound (SMILES): c1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: ZFQVDMYZDIWCEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 312.34, ALogP 3.56, HBA 4, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc4cc(-c5cnn6c5CN(CCF)CC6)ccc4cn3)cn2)CC1
InChIKey: OJQUMPNKISYUBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.61, ALogP 3.28, HBA 8, HBD 1, PSA 82.42, QED 0.42
Compound (SMILES): Cc1cc2cccc(N[C@@H]3CCNC[C@H]3C(=O)NC3CCCCC3)c2[nH]c1=O
InChIKey: VUHIQCLYTZKCIE-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 382.51, ALogP 2.68, HBA 4, HBD 4, PSA 86.02, QED 0.65
Compound (SMILES): COc1ccc2c(CCl)cc(=O)oc2c1O
InChIKey: WMDNBYKBXSWEDH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 30570 nM (pChEMBL 4.510000228881836)
Descriptors: MW 240.64, ALogP 2.25, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)cc1
InChIKey: MHQGESGQFKPTIY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.84, ALogP 3.2, HBA 4, HBD 2, PSA 87.25, QED 0.5
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2(C)C
InChIKey: QVXGQFQOUQCCDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 449.58, ALogP 4.89, HBA 9, HBD 1, PSA 82.68, QED 0.45
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ccccc1OCC(F)(F)F)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: CCXFNJSHGTUHNE-DEOSSOPVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 607.66, ALogP 6.7, HBA 6, HBD 3, PSA 109, QED 0.14
Compound (SMILES): N#Cc1ccc(OCc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: JVPUEBYYUCOOCE-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.42, ALogP 2.08, HBA 7, HBD 1, PSA 119.11, QED 0.75
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc2ccccc2c1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CIFGXRFRTRCQAC-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 462.53, ALogP 5.82, HBA 4, HBD 0, PSA 40.8, QED 0.32
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: SYKQOVVZSRWKHB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL in human U937 cells assessed as reduction in [3H]glycerol formation using [1,2,3-3H]2-OG as substrate incubated for 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.52, ALogP 5.42, HBA 4, HBD 1, PSA 57.61, QED 0.54
Compound (SMILES): COc1ccc(/C=N/Nc2ncnc3c2c(-c2ccc(Cl)cc2)cn3-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AGYOQXUERREJAL-XAZZYMPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 127.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 533.01, ALogP 4.84, HBA 8, HBD 2, PSA 124.49, QED 0.23
Compound (SMILES): CC1CCCCN1C(=O)CCN1CCCc2ccccc21
InChIKey: OYQSJQCVYUUOTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.42, ALogP 3.23, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-RUXDESIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 assessed as phosphorylation level in presence of 1 mM ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1
InChIKey: UHPMAJMYBCEHQQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me1 substrate by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 415.5, ALogP 2.92, HBA 7, HBD 1, PSA 97.17, QED 0.7
Compound (SMILES): Nc1nn2cc(-c3ccc(Br)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: XQQUUIQYQFCYDD-GHVJWSGMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.32, ALogP 3.74, HBA 7, HBD 3, PSA 143.99, QED 0.4
Compound (SMILES): Cc1c(/N=C/c2cn(Cc3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: VKBRVOQNTMKLML-OGLMXYFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 420.52, ALogP 5.24, HBA 5, HBD 0, PSA 44.22, QED 0.36
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3ccc4[nH]nc(-c5cc6c(-c7ccccn7)cccc6[nH]5)c4n3)c2)C1
InChIKey: YZZYRGCQGLYBDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 507.55, ALogP 6.07, HBA 5, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2CC2)cc1)c1ccccc1
InChIKey: KOVNLGSITVPOLE-JTHROIFXSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.82, HBA 4, HBD 2, PSA 52.7, QED 0.37
Compound (SMILES): O=C(c1cccnc1Cl)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ATCSNPSVGMYLOA-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability in presence of ferrostatin-1
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 460.79, ALogP 5.59, HBA 3, HBD 0, PSA 36.44, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CN(S(N)(=O)=O)CC2
InChIKey: GUVYVRSFYHAUGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.09, ALogP 3.37, HBA 9, HBD 3, PSA 156.61, QED 0.37
Compound (SMILES): CC(C)ON(C[C@H](O)[C@@H](N)c1ccccc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: YRTOZWSBIAFONY-ROUUACIJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotransfected with Notch1-VP16-GAL4 fusion and Gal4 luciferase reporter plasmid incubated for 24 hrs by luciferase reporter gene assay luminescence assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 433.36, ALogP 3.39, HBA 5, HBD 2, PSA 92.86, QED 0.62
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: GVXQURRQOJWKDZ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of human TREK1 by thallium flux mobilization assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 420.21, ALogP 5.01, HBA 3, HBD 2, PSA 66.4, QED 0.68
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCC34CN(C)C4)cccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: PGJOBKWNEUVOKP-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 458.93, ALogP 2.06, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: SRDPBSMBUFMDIX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.04, HBA 9, HBD 0, PSA 100.86, QED 0.28
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)ccc2cnc(NC3CCN(S(=O)(=O)CC4CC4)CC3)nc21
InChIKey: XZKHOZLKTBKGNZ-XMSQKQJNSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 461.59, ALogP 1.88, HBA 8, HBD 2, PSA 117.42, QED 0.67
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1)CC/C=C(\C)C(=O)NCC1CCCCC1
InChIKey: JQHWULYLAFHIBP-JAUCPEOQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1291 nM (pChEMBL 5.889999866485596)
Descriptors: MW 535.81, ALogP 8.97, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4cccc5nn(C)cc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: RKDDSUDMXFXCOU-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 441.54, ALogP 4.35, HBA 7, HBD 1, PSA 79.18, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1C(=O)NCc1ccc(C(=O)NO)c(-c2ccccc2)c1
InChIKey: NZZXJHIUQAVZSF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-LGK(Ac)-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.4, ALogP 3.1, HBA 4, HBD 4, PSA 115.73, QED 0.38
Compound (SMILES): Cc1cc(Nc2cn(C)nc2C#N)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: PPHJYFQIILRUBT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 352.4, ALogP 1.87, HBA 7, HBD 2, PSA 104.74, QED 0.86
Compound (SMILES): Cc1cnn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIKey: YLAKUYJASUOHOV-HNNXBMFYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 352.32, ALogP 2.47, HBA 5, HBD 2, PSA 90.94, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: PQNMDRSESKVMOM-MSDKKNTMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 1050.38
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(F)cc2)=N\O)c2nonc12
InChIKey: KCXXQNDUBKRRLN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.26, ALogP 2.71, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): CNc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: SBFVGZLRYYBGLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in human A2780 ADR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 301.35, ALogP 3.8, HBA 5, HBD 2, PSA 73.63, QED 0.77
Compound (SMILES): O=C(O)C1CN(Cc2ccc3c(c2)CCc2c(-c4onc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: MLMBBUWJYGIYMC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 495.46, ALogP 5.3, HBA 6, HBD 1, PSA 92.6, QED 0.4
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC1=NC3C=CC=CC3C(C)=N1)c(=O)n2C
InChIKey: KQPQOENOYPKDIN-LMDPOFIKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.57, ALogP 0.83, HBA 10, HBD 1, PSA 115.8, QED 0.66
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCN(c2ccccc2)c2ccccc2)c1)N(O)C(N)=O
InChIKey: RIVYUVHXRHYRDB-HXUWFJFHSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.52, ALogP 3.76, HBA 4, HBD 3, PSA 98.9, QED 0.29
Compound (SMILES): CC(C)c1ccn2ncnc(N[C@H]3CC[C@@H](N4CCN(C(=O)CCC(=O)NCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c12
InChIKey: QNSXCVHZCXUIBB-ZWEIZTMOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 796.97, ALogP 3.69, HBA 12, HBD 4, PSA 190.45, QED 0.12
Compound (SMILES): N#CC1=C(N)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIKey: LPYKYEANAOKPGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.32, ALogP 1.42, HBA 6, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): CNc1nc(Nc2cnc3[nH]ccc3c2)ncc1C(F)(F)F
InChIKey: IQBTZHAGXJLQMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 3631 nM (pChEMBL 5.440000057220459)
Descriptors: MW 308.27, ALogP 3.16, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): CN(Cc1c(-c2cc(Cl)cc(CO)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: OODSGFQICUQBDQ-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.01, ALogP 3.48, HBA 8, HBD 3, PSA 103.51, QED 0.35
Compound (SMILES): NC1CN(c2cncc(-c3ccc4[nH]nc(-c5nc6ccncc6[nH]5)c4c3)n2)C1
InChIKey: AHSUVLQKGIFZRL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.42, ALogP 2.11, HBA 7, HBD 3, PSA 125.29, QED 0.44
Compound (SMILES): COCCOc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C
InChIKey: JMUCMNQDOGAFEI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulation of human M2 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.48, ALogP 2.03, HBA 10, HBD 2, PSA 128.38, QED 0.49
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.Cl
InChIKey: LUPTXVASMFPNNE-PPHPATTJSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 452.98, ALogP 4.31, HBA 6, HBD 3, PSA 83.12, QED 0.56
Compound (SMILES): CCN(C)C(=O)Oc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC
InChIKey: KIQCSORRMFIOHM-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 346.43, ALogP 3.17, HBA 4, HBD 0, PSA 59.08, QED 0.77
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIKey: WKUREMZDVGCZIP-BTKVJIOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 4.81, HBA 3, HBD 3, PSA 52.49, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2C2(C(F)(F)F)CC2)cc1
InChIKey: NAIVYQUEYSWGAU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 20186 nM (pChEMBL 4.699999809265137)
Descriptors: MW 624.67, ALogP 6.19, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): Cc1ccc(-c2nc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn3c(N)c2C#N)cc1
InChIKey: XIEZNUNKXXLJEK-CYYJNZCTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 638.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.48, ALogP 2.8, HBA 10, HBD 3, PSA 190.9, QED 0.4
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: CSCXMWVHIGGVCA-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.53, ALogP 3.29, HBA 3, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): COC(=O)C(c1ccc(-c2ccccc2Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: FSCCKWITGQQVRH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor (unknown origin) by PathHunter assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.96, ALogP 5.1, HBA 5, HBD 1, PSA 77.4, QED 0.4
Compound (SMILES): Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1
InChIKey: TUBDVUGKZZYCEK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 664.78, ALogP 6.32, HBA 8, HBD 2, PSA 128.17, QED 0.18
Compound (SMILES): Cc1cn(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1
InChIKey: DGHAMCCQIDQBCO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.56, ALogP 5.04, HBA 7, HBD 3, PSA 130.06, QED 0.3
Compound (SMILES): O=C(Nc1cnccn1)c1n[nH]c2ccc(-c3cncc(CN4CCCCCC4)c3)cc12
InChIKey: KMUJDVMSVNQUBP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.51, ALogP 4.04, HBA 6, HBD 2, PSA 99.69, QED 0.5
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)C[C@@H]1F
InChIKey: QYCQCEJRCQDCKL-RBUKOAKNSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 411.48, ALogP 2.96, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): C=CCN1CCN(CC2Cc3ccccc3O2)CC1
InChIKey: HSARQPUYOMNEIJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 258.36, ALogP 1.79, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3ncnc(SCC(=O)O)c3s2)c1
InChIKey: QITKDVLQZKEZLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to C-terminal nano-luciferase tagged STK17B (unknown origin) expressed in HEK293 cells incubated for 2 hrs by nano-BRET assay based cellular target engagement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 3.49, HBA 6, HBD 2, PSA 92.18, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c(O)cc1O
InChIKey: PFHGIFRDCPUONW-GQCTYLIASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-His-tagged HDAC1 (1 to 482 residues) expressed in Sf21 cells using RHK-K(Ac)-AMC as substrate incubated for 60 mins by fluorimetry analysis
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 382.42, ALogP 2.9, HBA 5, HBD 4, PSA 110.1, QED 0.37
Compound (SMILES): CC(=O)NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UEULRQISGVDABJ-WOUKDFQISA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 308.3, ALogP -1.84, HBA 9, HBD 4, PSA 148.41, QED 0.52