lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCN1CC3(CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C1)c1nnc(C)n1-2
InChIKey: JFSVSFBLGUFRRC-JEFWXSHNSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 287.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 793.39, ALogP 5.73, HBA 10, HBD 2, PSA 141.89, QED 0.22
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2ccc(C(F)(F)F)cc2)CC1
InChIKey: DGLFHSDHPXJBHM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.55, ALogP 4.08, HBA 6, HBD 1, PSA 66.29, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CCCOc2cc(=O)oc3cc(-c4ccc(F)nc4)ccc23)CC1
InChIKey: PBUJREUYSLXZKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 501.6, ALogP 5.36, HBA 6, HBD 0, PSA 58.81, QED 0.17
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(Oc4ccccc4)cn3)c3c[nH]c4ncnc2c34)CC1
InChIKey: SUCZLCNYCFHWCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 220.5 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.53, ALogP 3.92, HBA 8, HBD 2, PSA 111.63, QED 0.42
Compound (SMILES): CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCN(C)C)n1
InChIKey: OUMGKZLINBKZDS-OAQYLSRUSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 633.12, ALogP 5.25, HBA 7, HBD 1, PSA 90.9, QED 0.33
Compound (SMILES): CN(Cc1ccccc1O)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: VSSCRMHSJRARCO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 360.42, ALogP 3.46, HBA 5, HBD 3, PSA 85.27, QED 0.51
Compound (SMILES): COC(=O)[C@@H](C)[C@@H]1CC[C@@](C)(CC/C=C(\C)CCC2=C(C)CCCC2(C)C)OO1
InChIKey: KGRANTXTMXDAIF-VYKXQCJSSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 overexpressed in HEK293 cells assessed as reduction in AITC-induced calcium mobilization preincubated for 5 mins followed by AITC addition by FLIPR assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.61, ALogP 6.7, HBA 4, HBD 0, PSA 44.76, QED 0.26
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(Cl)cccc1Cl
InChIKey: SKDXYXBHGDBTEJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 292.12, ALogP 3.11, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): [2H]c1nc(N)c2nc(-c3cccc(-c4cnc([C@@]5(O)CCN(C)C5=O)s4)c3)ccc2n1
InChIKey: QGVORGNEHLGUBB-LAHAZMRGSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of auto-phosphorylation of human GST-tagged NIK/MAP3K14 measured for 2 hrs by AlphaScreen assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.48, ALogP 2.45, HBA 8, HBD 2, PSA 118.12, QED 0.52
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(OC)cnc(Cl)c2C)s1
InChIKey: KLOXIXKOTIIRJE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.87, ALogP 3.53, HBA 8, HBD 1, PSA 99.12, QED 0.65
Compound (SMILES): CN1CCN(CCNC(=O)c2ccc3cc2OCCCCCCOc2cc(ccc2F)-c2nc(ncc2F)N3)CC1
InChIKey: HXOTVSDBXJSUKD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin-T1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 566.65, ALogP 4.47, HBA 8, HBD 2, PSA 91.85, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2CCNC2)cn1
InChIKey: CHTUGJUKWDANNM-AKIFATBCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 22970 nM (pChEMBL 4.639999866485596)
Descriptors: MW 520.65, ALogP 1.8, HBA 8, HBD 3, PSA 130.09, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-c3nc4ccccc4[nH]3)n[nH]2)cc1Cl
InChIKey: NKBBJLWOCWCCHA-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.8, HBA 4, HBD 3, PSA 95.69, QED 0.49
Compound (SMILES): CN(C(=O)[C@H]1O[C@@H](n2cc(-n3cccn3)c3c(N)ncnc32)C[C@@H]1O)c1ccc2ccc(N3CCC3)nc2c1
InChIKey: ATJAUYCPNQPYKL-FJIJXJHWSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 525.57, ALogP 2.27, HBA 11, HBD 2, PSA 140.45, QED 0.35
Compound (SMILES): Cc1c(OCCNCCCF)ccc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
InChIKey: KNSMOAXIFSMQRE-KMVLGAPJSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.6, ALogP 5, HBA 4, HBD 3, PSA 77.59, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC1=O
InChIKey: MTFOEQYGYVFQPJ-DKXGLPMMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): Cc1cc(-c2nc3cc(S(=O)(=O)Nc4ccccn4)ccc3[nH]2)cc(C)c1O
InChIKey: FJQHUKNEAJJTCM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to 6His-tagged BRD4 BD1 (unknown origin) transfected in Escherichia coli BL21(DE3)-R3-pRARE2 cells incubated for 30 mins in presence of AlexaFluor647 dye conjugated tert-butyl (S)-2-(4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetate by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.46, ALogP 3.75, HBA 5, HBD 3, PSA 107.97, QED 0.49
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: VSDPGALAYAGGIB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 402.46, ALogP 1.77, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): Oc1ccccc1-c1cc2cccnc2[nH]1
InChIKey: YUBYRVPGFODCSQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cnc4[nH]ccc4c3)ncc1N(CCCO)C2=O
InChIKey: VGZGBWZNTOVGSR-FQEVSTJZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.44, ALogP 1.34, HBA 7, HBD 2, PSA 107.47, QED 0.69
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccc(C(F)(F)F)cc3)ccc2=O)cc1
InChIKey: XLCHTMCQRFWKDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 792.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.45, ALogP 4.81, HBA 5, HBD 2, PSA 90.01, QED 0.41
Compound (SMILES): CCCN(C)c1ccc(CN2[C@@H]3CC[C@H]2CC(Oc2cccc(Oc4ccccc4)c2)C3)cc1
InChIKey: NFTUAILDFKCNPZ-ZAWMEEFFSA-N
Target: 1,4-dihydroxy-2-naphthoate octaprenyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIP3
Assay: Displacement of [3H]FPP from Mycobacterium tuberculosis mc2 6230 membrane protein MenA incubated for 30 mins by liquid scintillation spectrometry
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 456.63, ALogP 6.9, HBA 4, HBD 0, PSA 24.94, QED 0.35
Compound (SMILES): COc1ccc2c(c1C)O/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: IJENOAVFVSPAGJ-CHHVJCJISA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.29, ALogP 3.03, HBA 5, HBD 2, PSA 75.99, QED 0.83
Compound (SMILES): O=C(NCCc1nc(-c2ccccc2)no1)c1ccc(F)cc1
InChIKey: TUSXYADEXVKWRB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.32, ALogP 2.85, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)S(=O)(=O)c1ccc(O)cc1
InChIKey: RPAJISVBTPHRRX-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg peptide as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 489.64, ALogP 1.88, HBA 6, HBD 4, PSA 118.97, QED 0.38
Compound (SMILES): CC1(C)CC(=O)c2ccc(OC[C@H](O)CNCC3COc4ccccc4O3)cc2O1
InChIKey: MLAWMUUFBMETJT-LDCVWXEPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as inhibition of fenoterol-induced CRE-SPAP production by measuring rightward shift of the fenoterol concentration response curve measured after 5 hrs incubation
Measurement: Kd = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.47, ALogP 2.6, HBA 7, HBD 2, PSA 86.25, QED 0.72
Compound (SMILES): O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: DKARGDVMLSXZPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cell membrane by GTP-gamma-S assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 658.47, ALogP 6.53, HBA 8, HBD 1, PSA 111.05, QED 0.2
Compound (SMILES): CCOc1ncc2nc(-c3ccc4nn(C)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: ZKJVLEGTSYMBPK-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 464.43, ALogP 3.73, HBA 9, HBD 0, PSA 96.95, QED 0.38
Compound (SMILES): O=C(CCN1Cc2ccc([N+](=O)[O-])cc2C1)c1ccc2c(c1)OCCO2
InChIKey: WOBRVNVPWVVEAH-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 354.36, ALogP 2.95, HBA 6, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(F)cc(Cl)c1
InChIKey: BMKONAGAIXPXOF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.77, ALogP 3.1, HBA 7, HBD 2, PSA 111.86, QED 0.56
Compound (SMILES): COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
InChIKey: AQBZHJBCKSTPQK-WXTAPIANSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 505.58, ALogP 4.47, HBA 5, HBD 3, PSA 69.75, QED 0.32
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)C2CC23CCc2ccc(F)cc23)cc1
InChIKey: DOUAAPOPEAIYKH-QKDPSFTKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.46, ALogP 3.93, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): Nc1nc2ccn(CCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: GYXFZJYSMQZQEL-AWEZNQCLSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 21660 nM (pChEMBL 4.659999847412109)
Descriptors: MW 443.42, ALogP 0.43, HBA 8, HBD 5, PSA 189.63, QED 0.3
Compound (SMILES): O=C1Nc2ccc(NCc3ccc(F)cc3)cc2/C1=C/c1ccc[nH]1
InChIKey: MKZYONWSQJFPIG-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 333.37, ALogP 4.26, HBA 2, HBD 3, PSA 56.92, QED 0.62
Compound (SMILES): COCCn1cc(C(=O)NCc2ccco2)c2c(Cl)cccc21
InChIKey: KRZSGWRPICQNGG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.79, ALogP 3.46, HBA 4, HBD 1, PSA 56.4, QED 0.75
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC.CCN(CC)CC
InChIKey: COIQELXBZKJTQE-KZYBZABDSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 in human HEK-Blue hTLR4 cells assessed as NF-kappaB activation incubated for 48 hrs by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1443.07
Compound (SMILES): COc1cc(-c2cc3cccnc3[nH]2)ccc1O
InChIKey: GJTFYAFRAZOZIH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) using MBP substrate incubated for 2 hrs by ADP-Glo kinase function assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.26, ALogP 2.94, HBA 3, HBD 2, PSA 58.14, QED 0.72
Compound (SMILES): CSc1ccc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)cc1
InChIKey: GOCJLDLIABMNMI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.95, ALogP 5.68, HBA 6, HBD 0, PSA 48.01, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCC4)c23)ccc1N1CCOCC1
InChIKey: LSXYODLNROZEOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 509.61, ALogP 5.87, HBA 7, HBD 2, PSA 92.52, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCCNCCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: VSGASNJBCSBYHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells by flow cytometry
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 503.56, ALogP 8.14, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): Cc1n[nH]c2ccc(O[C@H]3CCc4cc(C#N)ccc43)cc12
InChIKey: CSAMCNRSDAXVFM-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 289.34, ALogP 3.81, HBA 3, HBD 1, PSA 61.7, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCOCC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: CZTGBCYDMXHKOW-FQEVSTJZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of N-terminal Trx/6His/HRV3C-tagged human BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using RSEIISTAPSSWVVPGP-Cys-AlexaFluor 633-amide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 518.95, ALogP 3.78, HBA 9, HBD 2, PSA 93.54, QED 0.54
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: KBBWQAVHMLMHLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 9186 nM (pChEMBL 5.039999961853027)
Descriptors: MW 565.42, ALogP 4.38, HBA 4, HBD 2, PSA 81.33, QED 0.35
Compound (SMILES): COCCNC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: IDCLYTLADAHRHB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 477.66, ALogP 3.67, HBA 8, HBD 1, PSA 73.03, QED 0.52
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC(=O)CN(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZJQUYMSJJCOQDR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.68, ALogP 3.12, HBA 8, HBD 1, PSA 84.11, QED 0.56
Compound (SMILES): C=C(C)[C@H](CCC(C)=O)[C@@H]1c2c(cc(CCCCC)c(C(=O)O)c2O)O[C@H]1O
InChIKey: WLIVEALPSYDFKF-QXATTWAWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo4-AM dye based assay
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 390.48, ALogP 4.18, HBA 5, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): CC(C)c1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: FMHAVINMIXXQBJ-FQKPHLNHSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 314.4, ALogP 0.7, HBA 6, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CNc1cc[n+](CC(Nc2ccc3c(c2)ncn3-c2c(C)noc2C)C(F)(F)F)cc1.O=C[O-]
InChIKey: YQGIKNWNSWLAKQ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.44, ALogP 4, HBA 6, HBD 2, PSA 71.79, QED 0.45
Compound (SMILES): N#Cc1c(C(=O)NCc2ccc(O)c([N+](=O)[O-])c2)[nH]c2ccccc12
InChIKey: BPZFIACLZLXYOA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 336.31, ALogP 2.58, HBA 5, HBD 3, PSA 132.05, QED 0.5
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C(=O)Nc3ccccc3)cc21)C(C)(C)C
InChIKey: RJMQDNILLNTDTG-CYBMUJFWSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.42, ALogP 4.19, HBA 3, HBD 2, PSA 66.89, QED 0.75
Compound (SMILES): O=C1NC(NC2CCC(F)(F)CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: NNPWUWSWEGWPMQ-QPEQYQDCSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): O=C1C[C@]2(CN3CCC2CC3)Oc2cc(OCC3CC3)ccc21
InChIKey: PQNLWJPUCGHNDA-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.4, ALogP 2.91, HBA 4, HBD 0, PSA 38.77, QED 0.86
Compound (SMILES): CC(F)(F)CN1C(=O)c2[nH]nc(-c3cccc(NC=O)c3)c2C1c1ccc(Cl)cc1
InChIKey: VYOMRJCDHAEPGR-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 430.84, ALogP 4.5, HBA 3, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1cccc2ccc(C(=O)O)nc12
InChIKey: HQNNGIBVRNABEV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.36, ALogP 2.61, HBA 5, HBD 2, PSA 120.15, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1nncs1)c1nnc(C)n1-2
InChIKey: AXQYYKHQHMDBFK-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.01, ALogP 4.68, HBA 9, HBD 1, PSA 97.95, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: HHURQRDILARETA-KXXJSBBQSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3426.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)ccc3[nH]2)cc1
InChIKey: LIKIAFVIUZXIKB-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 565.69, ALogP 3.93, HBA 6, HBD 4, PSA 131.96, QED 0.21
Compound (SMILES): O=[N+]([O-])/C(=C\c1ccccc1)c1ccccc1
InChIKey: QIFBVYLHLLTNLI-KAMYIIQDSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant Full-length human PRMT1 by HTS assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.25, ALogP 3.46, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): O=C(NCc1cnc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)cc2)C1
InChIKey: DWAJXVKFOWDOFW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 404.39, ALogP 3.8, HBA 3, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCC4(CC3)OCCO4)nc2)n1
InChIKey: VLDXIRXEDOJDRO-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 581.66, ALogP 2.83, HBA 11, HBD 2, PSA 167.41, QED 0.38
Compound (SMILES): COCC(C)Nc1ccc(NS(=O)(=O)N(C)C)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: YQVOHKBYIBRJBY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.5, ALogP 1.76, HBA 8, HBD 4, PSA 137.16, QED 0.41
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(CN(C)C)nc2)s1
InChIKey: SMVIARUNBFIRSS-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.47, ALogP 2.63, HBA 8, HBD 1, PSA 93.13, QED 0.7
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3nc2OCc2ccccc2F)n1
InChIKey: KFUWYQGQHFPJAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.51, ALogP 5.19, HBA 9, HBD 1, PSA 112.64, QED 0.28
Compound (SMILES): NC(=O)CNC(=O)c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: TXTFNUNOHJAJTM-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.8, ALogP 2.18, HBA 6, HBD 2, PSA 120.34, QED 0.64
Compound (SMILES): COc1cc2c(-c3ccccc3Cl)nc3c(c(CNCc4cccc(Oc5ccccc5)c4)nn3CC3CCNCC3)c2cc1OC
InChIKey: HSXNIIVTYZLTCA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 648.21, ALogP 8, HBA 8, HBD 2, PSA 82.46, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@@H](NC(=O)Nc3ccc4c(c3)OCCO4)C2)nc1
InChIKey: GDZQLCCHUMZPNP-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.46, ALogP 0.9, HBA 7, HBD 3, PSA 135.88, QED 0.67
Compound (SMILES): Cc1cccc(C)c1-c1ccc(COc2ccc([S+]([O-])CC(=O)O)cc2)cc1
InChIKey: WENNEXWLMNMNJK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 453.8 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.49, ALogP 4.74, HBA 3, HBD 1, PSA 69.59, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(C(=O)CCC(=O)O)C3C)cc1C#N
InChIKey: OBEOCSVXEQLXAX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.51, ALogP 4.23, HBA 5, HBD 1, PSA 99.86, QED 0.66
Compound (SMILES): O=C(O)c1cc(-c2ccc(N3CCOCC3)cc2)c2cnn(-c3ccccc3)c2n1
InChIKey: XWAJDKWIIPPQMV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 400.44, ALogP 3.62, HBA 6, HBD 1, PSA 80.48, QED 0.56
Compound (SMILES): COC(=O)c1ccc2cccc(NS(=O)(=O)c3cccc(F)c3)c2n1
InChIKey: LLTLJSURKGTADB-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 using nitrocefin as substrate incubated for 15 mins followed by substrate addition by absorbance based microplate reader analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 360.37, ALogP 2.96, HBA 5, HBD 1, PSA 85.36, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)n1nc(C(C)C)nc1NCc1ccccc1
InChIKey: BXXYKCKFKOIXOY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 350.42, ALogP 3.71, HBA 6, HBD 1, PSA 69.04, QED 0.73
Compound (SMILES): CCCCCNc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)CCCC)s3)nn2)c1
InChIKey: MNPDZRAVMUGTMH-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin) preincubated for 10 mins followed by glutamine addition measured after 60 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 537.73, ALogP 5.81, HBA 8, HBD 3, PSA 121.79, QED 0.19
Compound (SMILES): O=C(NCc1cn2cc(CNCCC3CC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: IDTVOFVDWDXOML-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 416.49, ALogP 2.16, HBA 7, HBD 2, PSA 92.8, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ccc(C)cc3)nn2)CC1
InChIKey: CRSZQACQJBWSQK-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of biotinylated-H3K4me2 binding to N-terminal His9 tagged human BPTF isoform 2 PHD (2722 to 2781 residues) expressed in Escherichia coli BL21 Star (DE3) measured after 1 hr by Alphascreen assay
Measurement: IC50 = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 311.39, ALogP 2.2, HBA 5, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): Fc1cccc(-c2nc(Oc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: DFGDNYXVRSVTMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.26, ALogP 4, HBA 4, HBD 1, PSA 60.03, QED 0.77
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(C#CCCCCCC(=O)Nc4cccc(Nc5cc(-c6c[nH]c7ccccc67)ncn5)c4)c3C2=O)C(=O)N1
InChIKey: SIGKYOKLPWFUMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 679.74, ALogP 5.71, HBA 8, HBD 4, PSA 166.25, QED 0.08
Compound (SMILES): CC1CCC(NC(=O)C2CCCN(S(=O)(=O)c3ccc4[nH]c(-c5ccccc5)nc4c3)C2)CC1
InChIKey: YTLDNYFOHRBTAA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Binding affinity to human recombinant Ecto-5'-nucleotidase assessed as inhibition constant
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 480.63, ALogP 4.33, HBA 4, HBD 2, PSA 95.16, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])n1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: ANIPTCWKQVODOH-DBHFXHLNSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 427.43, ALogP 4.24, HBA 7, HBD 3, PSA 93.68, QED 0.43
Compound (SMILES): Cc1cc(Oc2ccc(C3c4c(-c5cccc6[nH]c(=O)oc56)n[nH]c4C(=O)N3CC(C)(F)F)cc2)cc(C(F)(F)F)c1
InChIKey: WRDWAIRRJQIXDO-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.5, ALogP 6.83, HBA 5, HBD 2, PSA 104.22, QED 0.21
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: RMMOSOIVHUUGGS-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 27360 nM (pChEMBL 4.559999942779541)
Descriptors: MW 372.25, ALogP 6.35, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCC3)C1
InChIKey: AZCMSSLJXPAIPL-FYZYNONXSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 = 54.81 nM (pChEMBL 7.260000228881836)
Descriptors: MW 427.55, ALogP 4.06, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): N#CCc1cnc(C2=CC3OCCOC3C=C2)n1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: LVSDHHYPMVIKHK-IVMQYODDSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 1.63, HBA 9, HBD 2, PSA 109.91, QED 0.75
Compound (SMILES): CC(C)c1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Br)cnn1C.Cl
InChIKey: MJZRXHOMQINGTQ-ZXPGKYBVSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.42, ALogP 5.13, HBA 4, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(Nc2cc(OC)cc(OC)c2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: XLVACCWNXMJKBW-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 506.59, ALogP 2.15, HBA 10, HBD 5, PSA 155.96, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)s1
InChIKey: PGROUBRFXAGLCW-ZKWXMUAHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 189.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.52, ALogP -0.15, HBA 8, HBD 4, PSA 156.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCCOCCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)n2)cc1
InChIKey: PXGDUMGZKRCDKO-FQEVSTJZSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 517.54, ALogP 2.33, HBA 8, HBD 4, PSA 173.38, QED 0.29
Compound (SMILES): C[C@H](Oc1cc(NC(=O)N2C(=O)CCC2CO)c(F)cc1C(=O)Nc1c(F)cccc1Cl)C(F)(F)F
InChIKey: LJSREXLRPZHXMV-VUWPPUDQSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 535.85, ALogP 4.72, HBA 5, HBD 3, PSA 107.97, QED 0.46
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCCCOC(=O)CC(=O)CC(=O)Cc1ccccc1Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: QAWNMZNVVFREOB-LJAQVGFWSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 641.61, ALogP 4.87, HBA 10, HBD 3, PSA 188.75, QED 0.07
Compound (SMILES): Nc1ncnc2c1c(-n1cccn1)cn2[C@@H]1C[C@H](C(=O)Nc2ccc3ccc(N4CCC4)nc3c2)[C@@H](O)C1
InChIKey: KFUBSROAMHQUEV-DXIQSLLYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.57, ALogP 2.91, HBA 10, HBD 3, PSA 140.01, QED 0.33
Compound (SMILES): Cc1ncsc1-c1cc2c(cc1F)C(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)C1(C#N)CC1)C(C)(C)C)CC2
InChIKey: OYQCDQZUQXJORR-GDCITFSMSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 567.69, ALogP 3.16, HBA 7, HBD 3, PSA 135.42, QED 0.49
Compound (SMILES): O=C(CCNc1cc(N2CCN(c3ccc(F)cc3)CC2)nc(-c2ccccn2)n1)NO
InChIKey: SHYXYLRXXQCJHC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.48, ALogP 2.31, HBA 8, HBD 3, PSA 106.51, QED 0.38
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc21
InChIKey: HJWBXJNIZAPAHG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.63, ALogP 5.08, HBA 5, HBD 3, PSA 104.68, QED 0.28
Compound (SMILES): N#Cc1ccc2cc1CCCCOc1ccccc1[C@@H](CO)Nc1nc(ncc1-c1cn[nH]c1)N2
InChIKey: NIJYDRGSAYMLLQ-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP protein as substrate in presence of ATP preincubated for 15 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 467.53, ALogP 4.34, HBA 8, HBD 4, PSA 131.77, QED 0.34