lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2c(F)cc(F)cc2F)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: OQLNRMSYHNCWBO-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 526.49, ALogP 1.45, HBA 7, HBD 1, PSA 119.08, QED 0.43
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc(C(F)(F)F)o2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: LBPYSOVHFLACRR-ZIFCJYIRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 530.48, ALogP 1.65, HBA 8, HBD 1, PSA 132.22, QED 0.42
Compound (SMILES): O=c1[nH]cc(CCc2ccccc2)[nH]c1=O
InChIKey: CJCXCSGHGORMDF-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 216.24, ALogP 0.85, HBA 2, HBD 2, PSA 65.72, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)ccc1N(CCN1CCSCC1)C(=O)Nc1ccc(Cl)cc1
InChIKey: FMZMBLSQXBAJOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of sEH (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 543.52, ALogP 6.64, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): COc1cc(Cn2cnc3cc(-c4nnc(N)s4)ccc32)ccc1OCCCN1CCOCC1
InChIKey: MSDHJZZMIAKRLP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 480.59, ALogP 3.3, HBA 10, HBD 1, PSA 100.55, QED 0.36
Compound (SMILES): CC(O)Cn1c(CC2CC2)nc2c(N)nc3ccccc3c21
InChIKey: QTEKSPIRUDHIGU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-SEAP reporter cell assessed as NF-kappaB activation
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 296.37, ALogP 2.5, HBA 5, HBD 2, PSA 76.96, QED 0.78
Compound (SMILES): CC(Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
InChIKey: HMQBXYQUDOVTJJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.48, ALogP 4.54, HBA 5, HBD 2, PSA 75.72, QED 0.52
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)cc2O)cc1C
InChIKey: WAPYEILFRIBEQM-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 232.24, ALogP 1.89, HBA 4, HBD 2, PSA 75.35, QED 0.83
Compound (SMILES): CC1=Cc2nc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)ccc2Oc2cc(C(=O)O)ccc21
InChIKey: KKDXARDYSRNCKT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed as induction of coactivator SRC-1 peptide recruitment measured by TR-FRET assay
Measurement: EC50 = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.38, ALogP 7.86, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): CCSc1ncc2cc3cnccc3c(N)c2n1
InChIKey: MGXXYHKFKZZNFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin (470 to 798 residues) expressed in bacterial expression system using ARTKQTARKSTGGKAPRKQLA as substrate measured after 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 256.33, ALogP 2.87, HBA 5, HBD 1, PSA 64.69, QED 0.33
Compound (SMILES): COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c(C)nc2cc1OCCN1CCOCC1
InChIKey: BWSHZPASQZITIC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin) in presence of ATP by hotspot kinase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 614.6, ALogP 6.86, HBA 7, HBD 2, PSA 94.18, QED 0.2
Compound (SMILES): COCCO[C@H]1CC[C@@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
InChIKey: JKVDPAQLSFMJRS-IYBDPMFKSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.52, ALogP 4, HBA 5, HBD 2, PSA 76.24, QED 0.59
Compound (SMILES): CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cc1
InChIKey: MYKBYRIJFGEXHC-BYXIYGGRSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 589.75, ALogP 6.95, HBA 6, HBD 2, PSA 99.69, QED 0.29
Compound (SMILES): CC(C)(C)NC(CO)c1cc(C(F)(F)F)c(N)c(S(=O)(=O)c2ccccc2)c1.Cl
InChIKey: FCTSQMYVTWTZEJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.47, ALogP 3.54, HBA 5, HBD 3, PSA 92.42, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2cc(-c3cnc4[nH]ccc4c3)ccc2F)cc1C(F)(F)F
InChIKey: HMXDKIYBRAUGFG-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 197.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 439.41, ALogP 6.35, HBA 2, HBD 2, PSA 57.78, QED 0.29
Compound (SMILES): O=C1NC(Nc2ccc(N3CCNCC3)cc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: JBFOGRDEYAYPMV-BOPFTXTBSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Mus musculus
UniProt: O35493
Assay: Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 391.43, ALogP 1.76, HBA 7, HBD 3, PSA 87.22, QED 0.69
Compound (SMILES): O=C(Nc1ccn(-c2cncc(F)c2)n1)C1(c2cc(F)ccc2F)CC1
InChIKey: BBTHJRJSPHYWQU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.32, ALogP 3.35, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc2c(c1)Sc1ccccc1C=C2OP(=O)([O-])OC1=Cc2ccccc2Sc2cc(OC)ccc21.[Na+]
InChIKey: VDFRFZPJNJUVKW-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.62, ALogP 8.46, HBA 7, HBD 1, PSA 74.22, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HDRWUGSVNGLUPO-ODOXFWGRSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 6183.7 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1356.49
Compound (SMILES): NC(=S)N/N=C/c1cc(-c2ccc(C(=O)O)cc2)co1
InChIKey: QLGUUVBDAVRWET-GIDUJCDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 24560 nM (pChEMBL 4.610000133514404)
Descriptors: MW 289.32, ALogP 1.81, HBA 4, HBD 3, PSA 100.85, QED 0.45
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(Nc3ccc(F)c(F)c3)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: MREKVQUMZPMFFT-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 542.03, ALogP 7.14, HBA 6, HBD 3, PSA 74.25, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: XJMKGMFJEWMXQR-PFQPMKHESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.65, ALogP 6.21, HBA 5, HBD 0, PSA 48, QED 0.39
Compound (SMILES): C[C@H](c1ccc(-c2cc(Cl)ccc2-c2nc(=O)o[nH]2)cc1)N(CC1CC1)c1nc(C(=O)NS(=O)(=O)C2CC2)c(C2CC2)s1
InChIKey: ICLNOMHYGSVFJE-MRXNPFEDSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at human ChemR23 expressed in CAL-1 assessed as increase in calcium mobilization
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 640.19, ALogP 5.88, HBA 9, HBD 2, PSA 138.26, QED 0.21
Compound (SMILES): Cc1ccc(CNC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)CCNC(=O)CCl)cc1
InChIKey: VIJOFNYTUWWJTJ-DQEYMECFSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 6.51 nM (pChEMBL 8.1899995803833)
Descriptors: MW 618.15, ALogP 2.4, HBA 5, HBD 5, PSA 145.5, QED 0.19
Compound (SMILES): COc1cccc(OC)c1-n1c(-c2csc(C)n2)nc(=O)c(C(=O)N2CCC(c3ccc(F)cc3F)C2)c1O
InChIKey: QUKHSBMSXSWOPH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 554.58, ALogP 4.3, HBA 9, HBD 1, PSA 106.78, QED 0.38
Compound (SMILES): N#Cc1cccc(-n2cc(CC3COC4(C=CC(=O)C=C4)N(c4ccccc4)C3=O)nn2)c1
InChIKey: BYYXKRRMENJYRW-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.46, ALogP 2.75, HBA 7, HBD 0, PSA 101.11, QED 0.62
Compound (SMILES): N#Cc1ccc(CNc2ccc3[nH]nc(-c4ccncc4)c3c2)cc1
InChIKey: XSNIDKZITNHENF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 325.38, ALogP 4.11, HBA 4, HBD 2, PSA 77.39, QED 0.59
Compound (SMILES): Cc1cc(-c2cnn(C)c2-c2sc3ccccc3c2C#N)cc2c(CN)n[nH]c(=O)c12
InChIKey: RFBCMPRDJGRLTC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.51, ALogP 3.84, HBA 7, HBD 2, PSA 113.38, QED 0.45
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-BKUUIBJRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCCCOC(=O)c1ccc(COc2cccc(/C=C/[N+](=O)[O-])c2)nc1
InChIKey: JPUNGJAPMAWGRB-MDZDMXLPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 356.38, ALogP 3.86, HBA 6, HBD 0, PSA 91.56, QED 0.29
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)cn1
InChIKey: DOJOTHYDSVQASF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(P(=O)(O)O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(CCC(=O)N2CCN(c3cc(Nc4cc(C5CC5)[nH]n4)nc(C)n3)CC2)nn1)C(N)=O
InChIKey: CPUIUXOSKVBJQD-PPRXXUIKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1660.74
Compound (SMILES): COc1cc2c(cc1OC)CN(c1cc(F)cc(F)c1)CC2
InChIKey: XZTKRGSHRFWZIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B measure after 1 hr by microplate reader analysis
Measurement: IC50 = 5098 nM (pChEMBL 5.289999961853027)
Descriptors: MW 305.32, ALogP 3.54, HBA 3, HBD 0, PSA 21.7, QED 0.87
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3ccc(Cl)cc3)ccc2n1
InChIKey: DDROVRPZFQKLEN-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.89, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.63
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCCNC(=O)CCc1cn(CCOCCOCCOCCOCCOCCC(=O)N[C@H]3CSCCC(=O)N4CN5CN(C4)C(=O)CCSC[C@H](NC(=O)CNC(=O)[C@H](Cc4ccccc4)NC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N3C[C@H](O)C[C@H]3C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(N)=O)CSCCC5=O)nn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: TYWZCXKHRLBIBY-OZQITTQJSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Agonist activity at human Nectin-4 expressed in Jurkat T cells co-expressing response element driven luciferase reporter gene assessed as luminescence measured after 6 hrs by HT1376/CD137 reporter co-culture assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 4599.4
Compound (SMILES): CC(C)[C@H]1CO[C@]23CCN(Cc4ccc(C(F)(F)F)nc4)C[C@H]2CCC(=O)N13
InChIKey: SSCSXGXGTCGKOK-GPMSIDNRSA-N
Target: Type II NADH:quinone oxidoreductase Ndh (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95160
Assay: Inhibition of Mycobacterium tuberculosis recombinant type II NADH dehydrogenase ndh expressed in Escherichia coli assessed as rate of NADH oxidation in the presence of an electron acceptor menadione
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.44, ALogP 3.3, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccc2O)CCc2cc(O)ccc21
InChIKey: DSOBONMEYIMXOS-UKTHLTGXSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 266.3, ALogP 3.31, HBA 3, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3nnc(N4CC[C@@H](Nc5nnc(NC(=O)Cc6ccccc6)s5)C4)s3)nn2)cc1
InChIKey: XDVDEYQLEKNTPL-OAQYLSRUSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 645.77, ALogP 3.48, HBA 14, HBD 3, PSA 164.97, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1O
InChIKey: XMTBSQVGHCYOJN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 27.03 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.89, ALogP 1.73, HBA 6, HBD 3, PSA 136.9, QED 0.61
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Nc3nc(-c4c(F)cccc4F)nc4c3C(=O)NC4)cc2)CC1
InChIKey: BOWWMYAPYXYIJF-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Tyk2 & JAK2 Caliper Assay: The caliper machine employs an off chip mobility shift assay to detect phosphorylated peptide substrates from kinase assays, using microfluidics technology. The assays are carried out at ATP concentration equivalent to the ATP Km, and at 1 mM ATP. Compounds are serially diluted in DMSO then further diluted in assay buffer (25 mM HEPES, pH 7.5, 0.01% Brij-35, 0.01% Triton, 0.5 mM EGTA). 5 ul of diluted compound was added into wells first, then 10 ul of enzyme mix was added into wells, followed by 10 uL of substrate mix (peptide and ATP in 10 mM MgCl2) to start reaction. Reaction was incubated at 28° C. for 25 min and then added 25 ul stop buffer (100 mM HEPES, 0.015% Brij-35, 50 mM EDTA), followed by reading with Caliper. JAK2 at 1 nM final concentration and TYK2 at 9.75 nM are from Carna, and substrates used are ATP at 20 and 16 uM, respectively. JAK2 assay uses peptide 22 and TYK2 uses peptide 30 (Caliper), each at 3 uM.
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 478.5, ALogP 2.73, HBA 6, HBD 2, PSA 90.46, QED 0.59
Compound (SMILES): CCc1cc2ncc(CN3CCC(Nc4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: OWJIPVZWQPNFLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 420.52, ALogP 2.32, HBA 6, HBD 3, PSA 103.01, QED 0.57
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)CC(C)(C)C)CC3)sc2n1
InChIKey: VCNPJFQRZWPBKJ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 406.56, ALogP 1.71, HBA 8, HBD 1, PSA 82.84, QED 0.79
Compound (SMILES): N#Cc1cccc(C2(C(=O)Nc3ccn(-c4cncc(F)c4)n3)CC2)c1
InChIKey: LEMQJBAKQDBNBY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 347.35, ALogP 2.95, HBA 5, HBD 1, PSA 83.6, QED 0.79
Compound (SMILES): CCOC(=O)CC/C(C)=C/CCC1(C)CCc2cc(OCc3ccccc3)ccc2O1
InChIKey: ODAFZLAWFTYICK-ZVBGSRNCSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in African green monkey COS7 cells assessed as transcriptional activation by measuring effective concentration incubated for 24 hrs by luciferase assay
Measurement: EC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 422.57, ALogP 6.42, HBA 4, HBD 0, PSA 44.76, QED 0.33
Compound (SMILES): COc1cc(-c2nc(SCc3cccc(C)c3)[nH]c(=O)c2C#N)cc(OC)c1OC
InChIKey: JHGAYHRXPMBLGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using FAM-labeled JQ-1 as fluorescent substrate assessed as inhibition constant incubated for 30 mins by competitive fluorescence polarization method
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.49, ALogP 3.94, HBA 7, HBD 1, PSA 97.23, QED 0.45
Compound (SMILES): CC(C)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
InChIKey: BESYWHDYQFWATR-DTBYZMGXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 525.59, ALogP 5.1, HBA 8, HBD 1, PSA 122.95, QED 0.26
Compound (SMILES): O=C(COc1ccccc1C(F)(F)F)NCC1CCN(Cc2ccccc2)CC1
InChIKey: FWDVLVZVHRZRAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.45, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2ccc(NC(=O)c3ccccc3)cc2c1
InChIKey: SWKASTCTANRNSR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.68, ALogP 6.27, HBA 5, HBD 2, PSA 104.81, QED 0.23
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](OC(=O)CCN)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: KZZSWERHZZHFCP-ZIHGTHEHSA-N
Target: Probable periplasmic serine endoprotease DegP-like (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: P18584
Assay: Inhibition of recombinant Chlamydia trachomatis HtrA serine protease using MeOCoum-ENLHLPLPI1F-D as substrate measured after 30 mins
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 702.79, ALogP 5.24, HBA 10, HBD 3, PSA 175.59, QED 0.19
Compound (SMILES): COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1C(=O)NCCCNc1ccc(S(=O)(=O)N(C)C)c2nonc12
InChIKey: LKWBVJUBRQRAFV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Binding affinity to HDAC8 (unknown origin) by biolayer interferometry assay
Measurement: Kd = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 621.68, ALogP 2.84, HBA 11, HBD 4, PSA 180.92, QED 0.09
Compound (SMILES): COc1ccc(C)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CC1c1ccc(C)cc1
InChIKey: UHGWSSDCGQVTTI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.62, ALogP 5.1, HBA 5, HBD 1, PSA 85.36, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)NCc1cccc2ccccc12
InChIKey: UBBUBHOHFHQCSW-ANWAPUHWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 799.37, ALogP 6.28, HBA 6, HBD 5, PSA 169.29, QED 0.06
Compound (SMILES): CN1CCCC(c2cc(=O)n3nc(Nc4c5c(cc6c4CCC6)CCC5)nc3[nH]2)C1
InChIKey: DSTGGGHUZGMPSY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 404.52, ALogP 2.95, HBA 6, HBD 2, PSA 78.32, QED 0.7
Compound (SMILES): O=C(Cn1c(=O)c2nncn2c2ccccc21)Nc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1
InChIKey: RGDYZYOBGLCIGD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 507.34, ALogP 4.24, HBA 7, HBD 2, PSA 110.39, QED 0.37
Compound (SMILES): CC(=O)N1CCc2nc(OCc3c(-c4ccc(F)cc4)noc3C)ccc2C1
InChIKey: FVRQRXRVKLGUHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 381.41, ALogP 3.67, HBA 5, HBD 0, PSA 68.46, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)N[C@H]2CC[C@@H](Oc3ccc4nnc(N5CCC(O)CC5)n4c3)c3ccccc32)n(-c2ccc(CO)cc2)n1
InChIKey: VLIFFKUVZXPQOC-XZWHSSHBSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant full length GST-tagged p38alpha expressed in Escherichia coli preincubated for 2 hrs followed by ATP addition and measured after 1 hr by Alpha screen assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 650.78, ALogP 5.44, HBA 10, HBD 4, PSA 142.07, QED 0.18
Compound (SMILES): Cn1cc(-c2cccc(C(=O)Nc3cc(N4CC5(C(C)(C)O)CC4C5)ncc3C(F)(F)F)n2)cn1
InChIKey: JXJKUINEFTUSOV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 486.5, ALogP 3.89, HBA 7, HBD 2, PSA 96.17, QED 0.57
Compound (SMILES): CC(F)(F)c1cc(F)ccc1-c1sc2cc(B(O)O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: QCAFGHDDJZAYBF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 559.39
Compound (SMILES): CN(CC1CC1)C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1F
InChIKey: DVUZTCBOJDHAAL-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 in human BEAS-2B cells assessed as increase in NQO1 protein level incubated for 48 hrs by MTT assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 433.48, ALogP 4.74, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC1CCCCN1CCCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: HVLZKNWEYCJMJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.52, ALogP 5.48, HBA 4, HBD 0, PSA 42.43, QED 0.4
Compound (SMILES): Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: JENUMEXEVAAAJX-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 534.49, ALogP 3.58, HBA 9, HBD 0, PSA 92.93, QED 0.47
Compound (SMILES): [N-]=[N+]=NCCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)NCCCCCC(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)Cc1ccc(Br)cc1
InChIKey: MTGXQTGEBSPMFE-LETRWZBTSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA derived from human LNCaP cell lysate assessed as inhibition of NAAG hydrolysis incubated for 2 hrs in presence of NAAG by Amplex Red assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 1078.03
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1C(F)(F)F)c1cccnc1
InChIKey: HTZOUQDCHUGKSI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 362.27, ALogP 4.32, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)(F)F)nc1-2
InChIKey: HPDAHNLPUDPLEZ-ZFWWWQNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:3PS as substrate in presence of ATP measured after 120 mins by ADP-Glo assay
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 451.41, ALogP 2.28, HBA 7, HBD 1, PSA 102.92, QED 0.77
Compound (SMILES): COc1cc2c(N3CC(C(=O)O)C3)ccnc2cc1OCCCN1CCCC1
InChIKey: XPTSAKZPLLRYFX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 479.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 385.46, ALogP 2.63, HBA 6, HBD 1, PSA 75.13, QED 0.7
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C1=O
InChIKey: NWEIFFVJCUDAGX-WLOHKPCYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1149.39
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)(C)C)cc1
InChIKey: SNEYOVLTPADDFW-CJRQBAOQSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to human recombinant VHL assessed as dissociation constant by SPR assay
Measurement: Kd = 9250 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1056.51
Compound (SMILES): CN(C)CC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: HCRBRVKCEPGGOG-OGGLDSASSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1062.37
Compound (SMILES): CNC(=O)c1ccc(-c2nc(Cc3c[nH]c4ccncc34)nnc2-c2ccccc2)cc1
InChIKey: FVJKKBMFORTSKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 420.48, ALogP 4.03, HBA 5, HBD 2, PSA 96.45, QED 0.45
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: IRWDBLPEXYHMSG-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 5587 nM (pChEMBL 5.25)
Descriptors: MW 378.39, ALogP 3.15, HBA 6, HBD 1, PSA 106.72, QED 0.65
Compound (SMILES): CC1(N)CCN(c2nc3[nH]nc(-c4ccnc(Cl)c4Cl)c3c(=O)[nH]2)CC1
InChIKey: REXHDIDAJRLHBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.27, ALogP 2.33, HBA 6, HBD 3, PSA 116.58, QED 0.57
Compound (SMILES): O=c1ccc2ncc(F)c3c2n1CC3C[C@H]1OC[C@H](NCc2ccc3c(c2)OCCO3)CO1
InChIKey: NIIWFDOFEHUZBO-MJZPDBNDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 453.47, ALogP 2.33, HBA 8, HBD 1, PSA 83.84, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)OC(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: NRPVSNDNVFALQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 529.6, ALogP 4.45, HBA 9, HBD 2, PSA 112.16, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(Cl)nn3)n2)ccc1O
InChIKey: PJUDDNOCVDUSLP-FCXRPNKRSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 40 secretion transfected in human H4 cells incubated for 20 to 24 hrs by LPECL assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.92, ALogP 5.08, HBA 8, HBD 2, PSA 102.52, QED 0.38
Compound (SMILES): Cc1ccc(C2NCCc3c2[nH]c2ccc(O)cc32)cc1.Cl
InChIKey: VIQGSYAVRQPBQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 278.36, ALogP 3.42, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): C[C@]12CC[C@H](NC(=O)c3ccnnc3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnn3)=CC[C@@H]12
InChIKey: CXXULIBVDAQXMX-BNCSLUSBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor transcriptional activity in human HEK293 cells measured after 24 hrs by Steady-Glo reagent based assay
Measurement: IC50 = 9145 nM (pChEMBL 5.039999961853027)
Descriptors: MW 444.58, ALogP 4.28, HBA 6, HBD 1, PSA 85.59, QED 0.71
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cccc(S(=O)(=O)F)c1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1
InChIKey: CEOLXASLSSYUAD-DPSWKAHMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 587.67, ALogP 0.44, HBA 7, HBD 4, PSA 153.78, QED 0.29
Compound (SMILES): CCN(CC)C(=O)Cn1c(=O)n2cc(-c3ccccc3)nc2c2ccccc21
InChIKey: VQACJACSCGKFBO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-Ro54864 from TSPO receptor in rat heart microsomes incubated for 45 mins by scintillation method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.44, ALogP 3.18, HBA 5, HBD 0, PSA 59.61, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc3c(c2)B(O)OC3)c1)c1ccccc1
InChIKey: YAOZUINXYWQWRJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of full length DENV2 NS2B-NS3 protease in human HeLa cells expressing luciferase reporter gene incubated for 24 hrs by luminescence analysis
Measurement: EC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 372.19
Compound (SMILES): Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
InChIKey: JOCUPDYPACKRPU-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 366.38, ALogP 3.74, HBA 5, HBD 1, PSA 62.11, QED 0.6
Compound (SMILES): COc1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIKey: BJCYJMBYTDXDSW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 3461 nM (pChEMBL 5.460000038146973)
Descriptors: MW 374.51, ALogP 3.73, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): COc1cccc2[nH]c(-c3cncc(-c4cc(C)cc(F)c4)c3N3CC(CN)C3)nc12
InChIKey: GWBSBMKSSZRFDW-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.49, ALogP 4.14, HBA 5, HBD 2, PSA 80.06, QED 0.51
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(OC(F)F)c2C1=O
InChIKey: NJXDVWJTIOHBGS-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 482.49, ALogP 3.23, HBA 7, HBD 2, PSA 114.85, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2cnn3CCc2ccc(C(=O)NO)cc2)o1
InChIKey: CUXLIIGSXPPSOO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 378.39, ALogP 2.34, HBA 8, HBD 3, PSA 132.09, QED 0.36
Compound (SMILES): CCCCCCCCOC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: WVEIWWOUZAVLAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 801.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.55, ALogP 4.05, HBA 7, HBD 2, PSA 111.38, QED 0.43
Compound (SMILES): O=C1CC(c2ccc(OC(=O)N(c3ccccc3)c3ccccc3)cc2)Oc2cc(OC(=O)N(c3ccccc3)c3ccccc3)cc(O)c21
InChIKey: IYJZTOYKJAHJFE-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum Butyrylcholine esterase using butyrylthiocholine as substrate incubated for 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 662.7, ALogP 9.77, HBA 7, HBD 1, PSA 105.61, QED 0.18
Compound (SMILES): O=c1[nH][nH]c(=O)c2cc(OCc3ccccc3F)ccc12
InChIKey: GJJIICZAOJXOEJ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP-10 using NAD+ as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.26, ALogP 1.93, HBA 3, HBD 2, PSA 74.95, QED 0.77
Compound (SMILES): COc1cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c(F)c1OCCCOc1c(OC)cc2sc(C(=O)CC(C)(C)C(=O)O)cc2c1F
InChIKey: XTQHWCWWQYLTHK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP-1 cells assessed as increase in IFN-beta secretion incubated for 5 hrs by AlphaLISA assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 692.76, ALogP 7.63, HBA 10, HBD 2, PSA 145.66, QED 0.09
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3cnccc32)cc1
InChIKey: VTQDXRVQFUAWGO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 344.42, ALogP 3.49, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3cccnc32)cc1
InChIKey: VBPDOLGPLMMJIB-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.46, ALogP 3.41, HBA 4, HBD 2, PSA 98.12, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cn1
InChIKey: BNBGXFKXNXXHEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant GST-tagged Clk2 expressed in Baculovirus expression system using GRSRSRSRSRSRSRSR peptide as substrate preincubated for 10 mins followed by ATP addition measured after 30 mins by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 360.42, ALogP 3.67, HBA 5, HBD 2, PSA 87.97, QED 0.58
Compound (SMILES): O=c1[nH]cc(SCc2ccc(F)c(F)c2)[nH]c1=O
InChIKey: KPRAMHHLPBANNK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 270.26, ALogP 1.63, HBA 3, HBD 2, PSA 65.72, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCOc1cccc(O)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: MNIKFLYSPBYGSY-VZVHPENPSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.62, ALogP 1.67, HBA 7, HBD 7, PSA 187, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccc(F)nc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: HJURBXZLFARTFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 506.7 nM (pChEMBL 6.289999961853027)
Descriptors: MW 533.57, ALogP 5.82, HBA 7, HBD 4, PSA 134.92, QED 0.15
Compound (SMILES): Nc1ncc(-c2ccc(CN3CCC(N4CCCC4)CC3)cc2)nc1C(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: JMRYXKUDCHBAFT-AFARHQOCSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 R206H mutant (unknown origin) assessed as enzymatic activity by microfluidic mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.64, ALogP 2.82, HBA 7, HBD 3, PSA 107.61, QED 0.59