lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC12CC3CC(C)(C1)CC(N1C(=O)C(=O)N(c4ccccc4F)C1=O)(C3)C2
InChIKey: HJYIIHZGFYBGAC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by kinetic fluorescent assay
Measurement: IC50 = 370.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.42, ALogP 3.87, HBA 3, HBD 0, PSA 57.69, QED 0.59
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCCc4ccccc4)cccn23)cn1.Cl
InChIKey: YEJALQGJRHFQBU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.48, ALogP 4.08, HBA 5, HBD 1, PSA 68.52, QED 0.51
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)c(C)n(Cc2ccccc2)c1=O
InChIKey: LIBBGZWGMCWYCT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.4, ALogP 1.46, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): COP(=O)(c1ccc2oc(-c3ccc(F)cc3)nc2c1)C(C)C
InChIKey: RYUYEIUYRAVXPY-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.3, ALogP 4.59, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: HVORQYYOHPGTCV-BPSUTHQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 627.78, ALogP 6.77, HBA 6, HBD 2, PSA 83.92, QED 0.2
Compound (SMILES): CCC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: YYWOPNXJOZHZIU-QHCPKHFHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 554.73, ALogP 5.17, HBA 7, HBD 2, PSA 111.55, QED 0.31
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H]2CC=C(CCC=C(C)C)C[C@@H]2c2ccccc2)cc1
InChIKey: NIGHIRRAYJJFBP-LOSJGSFVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 417.55, ALogP 6.28, HBA 3, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): Cl.c1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)nc1
InChIKey: WWGVRZIWRQNVKO-OAINAWNSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in CHOK1 cell membrane by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.25, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: IXDAQRZFDJJFIZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 317.14, ALogP 3.69, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCC2)cc1
InChIKey: GOERXSZEZNHQDQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 403.28, ALogP 4.02, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4cccc(OC)c4OC)c(C)c3c2)CC1
InChIKey: LKMOMHGWRSXEOT-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 407.56, ALogP 4.56, HBA 4, HBD 2, PSA 49.52, QED 0.6
Compound (SMILES): O=C(c1ccc(N2N=C(c3ccc(Br)cc3)CC2c2cccc3ccccc23)cc1)N1CCOCC1
InChIKey: IEKSNEHMVXFXQH-UHFFFAOYSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC (unknown origin) assessed as inhibition of APC-Asef protein-protein interaction after 2 hrs by fluorescence polarization immunoassay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 540.46, ALogP 6.43, HBA 4, HBD 0, PSA 45.14, QED 0.3
Compound (SMILES): CCOc1cc(OCC)cc(C(=O)O[C@@H]2C[N@@]3Cc4c(cc5c(c4OC)OCO5)[C@@]24C=C[C@H](OC)C[C@H]34)c1
InChIKey: UQVZKPSLKKWDGV-WIOXQITCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.58, ALogP 3.86, HBA 9, HBD 0, PSA 84.92, QED 0.38
Compound (SMILES): CC1(C)SCC(CN2CCC(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O
InChIKey: OYJWNMXRNYTVLY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.56, ALogP 4.53, HBA 3, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): O=C(c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1)N1CC2(CNC2)C1
InChIKey: YXSSAEISOLMROH-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 544.86, ALogP 2.97, HBA 7, HBD 3, PSA 116.56, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCNCC3C4(F)F)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1
InChIKey: PWIGPKJENJKVJM-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins at pH 7.4 by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.49, ALogP 5.81, HBA 5, HBD 2, PSA 80.04, QED 0.31
Compound (SMILES): Cn1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(N)c21
InChIKey: XNEBICDYBNPCSR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 392.25, ALogP 1.87, HBA 7, HBD 2, PSA 101.96, QED 0.52
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1C
InChIKey: YAUDVUAWFKWKAO-KPZWWZAWSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.88, ALogP 4.36, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): COc1ncc2cc1S(=O)(=O)NCCCCNC(=O)c1ccc3c(c1)N2CCO3
InChIKey: ARTCNIPWEKAURF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.48, ALogP 1.42, HBA 7, HBD 2, PSA 109.86, QED 0.72
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCCCC2)cc1
InChIKey: DTEYJCOWFSRUQN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.3, ALogP 4.41, HBA 3, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(O)cc1
InChIKey: LMTOCOJMQIAFBC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERalpha expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 313.31, ALogP 1.97, HBA 6, HBD 3, PSA 102.01, QED 0.73
Compound (SMILES): Cc1cc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)cc(N)n1
InChIKey: VMTLHCPUBQTEFH-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 468.47, ALogP 4.9, HBA 7, HBD 2, PSA 111.19, QED 0.38
Compound (SMILES): OC1Cc2cccnc2C(=C2CCNCC2)c2ccc(Cl)cc21
InChIKey: UEQNVDYYIWHWNX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human H1 histamine receptor expressed in CHO cells after 1 hr by calcium 5 dye-based FLIPR assay
Measurement: Kd = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 326.83, ALogP 3.51, HBA 3, HBD 2, PSA 45.15, QED 0.78
Compound (SMILES): COC(=O)CCNC(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: UMOKNTQMINGARC-RTWAWAEBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xL (unknown origin)/Bak interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 369.51, ALogP 4.53, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCCCC2)cc1
InChIKey: BPRVTQGQMQJYBZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of recombinant HSP90alpha (unknown origin) incubated for 24 hrs in presence of 1-FITC3 probe by fluorescence polarization assay
Measurement: IC50 = 57.05 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.57, ALogP 4.31, HBA 8, HBD 2, PSA 100.71, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)CN(C1CCN(c3n[nH]c(N)n3)CC1)[C@@H](Cc1ccc(Cl)cc1)CO2
InChIKey: SAZHSEMIFJPNAB-NRFANRHFSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full length recombinant C-terminal His-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate incubated for 60 mins under shaking condition by microplate fluorometry analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.97, ALogP 3.39, HBA 7, HBD 2, PSA 107.09, QED 0.61
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1c(F)cc(S(=O)(=O)Nc2ccncn2)cc1F
InChIKey: GOFYWRNMHLBHEW-DYVFJYSZSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.1/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.46, ALogP 3, HBA 7, HBD 1, PSA 99, QED 0.64
Compound (SMILES): CC1(C)C(=O)N(c2ccc(NCCNC3CCOCC3)cc2)c2cc(Cl)ccc2-c2cc(Cl)cnc21
InChIKey: WDUWMDCPYOHPHT-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Antagonist activity at PTHR1 (unknown origin) expressed in CHOK1 cells co-expressing Gs/Gq assessed as reduction in human PTH (1 to 34 residues)-induced cAMP level incubated for 30 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.48, ALogP 6.19, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: VICVDIVPAGQTTO-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 587.51, ALogP 6.73, HBA 5, HBD 2, PSA 96.36, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCOCC3)c12
InChIKey: PZTCMTKBLRFUCQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 446.5, ALogP 2.71, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C3=CC(=O)C=CC3=O)ccc2CN2CCOCC2)cc1
InChIKey: WJGKEJCJLMYTKG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 452.53, ALogP 2.72, HBA 6, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CCO4)cc21
InChIKey: ZDMYKWNIEWNTLR-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.54, ALogP 5.01, HBA 5, HBD 2, PSA 91.01, QED 0.54
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1
InChIKey: LOYFGOQECXZGSS-DEOSSOPVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-apelin-13 from human APJ receptor stably expressed in CHOK1 cell membrane measured after 2 hrs by topcount scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 550.74, ALogP 6.2, HBA 6, HBD 2, PSA 94.48, QED 0.33
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(Cc1cn(CCOCCOCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn1)C(=O)N2C
InChIKey: IBSSKCQUALKIGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human GST-tagged BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli incubated for 60 mins by alphascreen assay
Measurement: IC50 = 67.7 nM (pChEMBL 7.170000076293945)
Descriptors: MW 815.84, ALogP 3.78, HBA 13, HBD 2, PSA 211.4, QED 0.12
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCO[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: HWEPGAHHAQYJAV-OAQYLSRUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.45, ALogP 2.47, HBA 8, HBD 0, PSA 90.96, QED 0.48
Compound (SMILES): O[C@@H](Cc1ccccc1)CN1CCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: KQCSWOPIWOIUQE-MHZLTWQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 482.64, ALogP 5.01, HBA 4, HBD 1, PSA 26.71, QED 0.44
Compound (SMILES): COc1ccc(C2=C(Nc3ccc(C(=O)Nc4ccccc4)cc3)C(=O)NC2=O)cc1
InChIKey: BRXJJZRDUWNVPK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.43, ALogP 3.43, HBA 5, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CO[C@@H]1C[C@]2(C)[C@H]3CC=C4[C@H]5[C@](C(=O)O)(CC[C@@H](C)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)CO1
InChIKey: SYRZFGVGHZITGG-VCZXUFQISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.74, ALogP 6.44, HBA 4, HBD 2, PSA 75.99, QED 0.42
Compound (SMILES): CC1CCN(c2nc(C(C)(C)C)ccc2CNC(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: DAAPZZVAJSQFAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 expressed in CHOK1 cells by FLIPR assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.56, ALogP 4.2, HBA 5, HBD 1, PSA 63.69, QED 0.78
Compound (SMILES): CCCCCC(O)/C=C/c1c(Br)cc(Br)c(=O)n1CCCCCCC(=O)O
InChIKey: JQGBBOZYGVWFCH-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at human EP4 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.26, ALogP 5.36, HBA 4, HBD 2, PSA 79.53, QED 0.35
Compound (SMILES): CC(C)c1cc(CCOc2ccccc2C(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: RHEKWNPDSIWZKZ-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.51, ALogP 5.19, HBA 4, HBD 2, PSA 81.78, QED 0.55
Compound (SMILES): CCCCCCc1ccc(OC)cc1OCCCCCCCCCCC(=O)NCC1CC1
InChIKey: MJQLLKMSMSBTGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 693.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.69, ALogP 7.23, HBA 3, HBD 1, PSA 47.56, QED 0.22
Compound (SMILES): OC1CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: LHWYLUXBRGSQTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.5, ALogP 3.98, HBA 7, HBD 3, PSA 94.37, QED 0.4
Compound (SMILES): CNC(=O)c1ncn2c(NCc3ccco3)ncc(-c3ccccc3)c12
InChIKey: FCPVLGPNZXJDIA-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 347.38, ALogP 2.96, HBA 6, HBD 2, PSA 84.46, QED 0.58
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1cn(CCCF)cc1C(=O)O
InChIKey: RVNMIVBZYNIUSW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.37, ALogP 2.27, HBA 8, HBD 3, PSA 143.37, QED 0.49
Compound (SMILES): COc1ncc(-c2ccc3ncn(CC4(C(N)=O)CC4)c(=O)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1Cl
InChIKey: YLPIWACJDLIHSY-UHFFFAOYSA-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 peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 557.99, ALogP 3.33, HBA 8, HBD 2, PSA 146.27, QED 0.34
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccnc(-c3ccn[nH]3)c2n1
InChIKey: ZMZQFTWCPANCJL-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of 5'-TAMRA-labeled tracer 3',6'-bis(dimethylamino)-N-(4-{[2(1H-indol-4-yl)-6-(morpholin-4-yl)-pyrimidin-4-yl]amino}butyl)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-5-carboxamide binding to recombinant human full-length N-terminal Flag-tagged ATR expressed in HEK293-6E cells co-expressing human full-length STREP-tagged ATRIP preincubated for 10 mins followed by tracer addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): CNC(=O)c1cccc2c1O[C@H](C)[C@H]2c1ccccc1
InChIKey: VGGRZLSYFOENSF-ABAIWWIYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.33, ALogP 2.96, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1NC(=O)c1cc(OC)ccc1OC
InChIKey: CFHOPWIUHVWLFE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of N-terminal GST-tagged human FGFR3 cytoplasmic domain (436-806 end amino acids residues) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 759.93, ALogP 4.76, HBA 13, HBD 4, PSA 162.52, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)Cc2ccc(N([C@@H](C)C(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: ZGCAXGWKZBFCEZ-IBGZPJMESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 569.66, ALogP 4.5, HBA 7, HBD 1, PSA 127.28, QED 0.3
Compound (SMILES): C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1nc2ccccc2o1
InChIKey: BDSQRLWVDWUCBA-VCHYOVAHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.25, ALogP 3.29, HBA 5, HBD 1, PSA 84.56, QED 0.54
Compound (SMILES): CC(C)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(O)Cn2ccc3cccc(C(=O)O)c32)c1
InChIKey: GOERAAJVARXHDP-IKOFQBKESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 < 0.7 nM (pChEMBL 9.154999732971191)
Descriptors: MW 456.54, ALogP 5.26, HBA 5, HBD 3, PSA 97.71, QED 0.37
Compound (SMILES): NC1COc2ccc(-c3cccc(COc4ccccc4CC(=O)O)c3)cc21
InChIKey: YGRXRRBTUHETRD-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.42, ALogP 3.95, HBA 4, HBD 2, PSA 81.78, QED 0.68
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)c(O)cc2oc1=O
InChIKey: STTFQMVXYJNLIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 273.29, ALogP 1.57, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): Cl.N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(C3CC3)nn2)cc1
InChIKey: PFJWMOUEUCCJMB-QJHJCNPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 350.43, ALogP 1.66, HBA 6, HBD 1, PSA 100.83, QED 0.88
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1c1cccc(S(C)(=O)=O)c1
InChIKey: XNWXEXXFDRUVQC-JXFKEZNVSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of NAAA (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.57, ALogP 3.67, HBA 5, HBD 1, PSA 92.78, QED 0.5
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3ccc(C)c(C)c3)CC2)c(=O)c2cc(F)ccc12
InChIKey: IQSGTYPVDHKMPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.58, ALogP 2.15, HBA 8, HBD 1, PSA 96.77, QED 0.47
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]3C(=O)N[C@H]3CCCNC3)cc2c1
InChIKey: YCZKMQXSVCMJPL-PTLVVNQVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 509.63, ALogP 1.76, HBA 5, HBD 4, PSA 123.4, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cn[nH]c1
InChIKey: HGVBOSLUGFBMKS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 323.36, ALogP 2.61, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): CCc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
InChIKey: KDOGGCVUVDIMJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human JAK1 catalytic domain (850 to 1154 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.33, ALogP 2.86, HBA 2, HBD 2, PSA 61.54, QED 0.85
Compound (SMILES): O=C(NCc1ccc(OCc2ccc(-c3nn[nH]n3)cc2)cc1)[C@@H]1CCC(=O)N1Cc1ccc(F)cc1
InChIKey: BTYIOVIPZXKUPY-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 500.53, ALogP 3.39, HBA 6, HBD 2, PSA 113.1, QED 0.36
Compound (SMILES): CNCCN1CCC(c2ccc3c(c2)c(C)c(-c2ccc(OC)c(OC)c2)n3C)CC1
InChIKey: BURIGXCCUMGPAA-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 overexpressed in HEK-Blue cells assessed as inhibition of ODN2006-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by ODN2006 stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.59, ALogP 4.57, HBA 5, HBD 1, PSA 38.66, QED 0.61
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey: NMVDCTIVFRAPNA-WJMHMTBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) assessed as decrease in p-nitrophenolate formation using using pNPP as substrate incubated for 15 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.39, ALogP 1.18, HBA 8, HBD 6, PSA 139.84, QED 0.43
Compound (SMILES): Cn1c(-c2nnc(-c3ccccc3)o2)cc2sccc21
InChIKey: DWFKMKCPUNPPFO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli using biotinylated H3K4me as substrate by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.34, ALogP 3.96, HBA 5, HBD 0, PSA 43.85, QED 0.56
Compound (SMILES): CC(C)C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
InChIKey: FIXWBSDNSNDWJI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 625.54, ALogP 4.45, HBA 4, HBD 2, PSA 112.81, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1cccc(C(N)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: DMXIZGOTPZWDER-JYOBDFOLSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5878 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1154.24
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(C(N)=O)nc3c2)nn1)C(F)(F)F
InChIKey: DWINRXHWBSCXEF-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 489.89, ALogP 4.45, HBA 6, HBD 2, PSA 106.92, QED 0.42
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)cc(OCCCCCCCC(=O)NC2CC2)c1
InChIKey: CWNFRGKJPKDJSQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in HEK cell membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 431.66, ALogP 6.94, HBA 3, HBD 1, PSA 47.56, QED 0.27
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-DLBZAZTESA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of Nav1.3 (unknown origin) expressed in HEK293 cells assessed as inhibition of sodium current incubated for 3 to 3.5 mins by electrophysiology assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CC1=NCCN1
InChIKey: FHILOBHBDKFUMF-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B catalytic domain (D470 to L764 residues) assessed as inhibition of cleavage cobra venom factor (CVF):Bb complex pre-incubated for 1 hr before addition of C3 by ELISA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 227.31, ALogP 2.33, HBA 2, HBD 2, PSA 40.18, QED 0.81
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccccn3)cs2)c1
InChIKey: AHNQVGWWBKRTON-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: ATP competitive inhibition of recombinant human CK2alpha2 (1 to 335 residues)/CK2beta2 (1 to 193 residues) expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins in presence of varying level of [gamma-32P]ATP by Dixon-plot analysis
Measurement: Ki = 1466 nM (pChEMBL 5.829999923706055)
Descriptors: MW 297.34, ALogP 3.65, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CC(C)CC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1C(C)C
InChIKey: QFXZOKPMFZFCJX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase in wild-type human fibroblasts assessed as increase in GPN-induced reduction of calcium release using Fluo-8AM based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.56, ALogP 5.76, HBA 3, HBD 0, PSA 29.54, QED 0.49
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: DYRYXZUMSICZIR-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 337.3, ALogP 3.51, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCN(CCF)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: SYKGLRAMBAKQDT-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 465.57, ALogP 4.84, HBA 6, HBD 0, PSA 47.06, QED 0.47
Compound (SMILES): CCC(O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
InChIKey: PEYDBQHSYMRJSL-UXMRNZNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 556.75, ALogP 4.96, HBA 7, HBD 3, PSA 114.71, QED 0.29
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C[C@H]3CCC[C@@H](C2)N3CC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: WEKBLDZYQSQSGL-MZADTFQBSA-N
Target: C-X-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O00574
Assay: Antagonist activity at Prolink-tagged human CXCR6 receptor assessed as inhibition of CXCL16-induced beta-arrestin recruitment by DiscoveRx cell based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.99, ALogP 4.11, HBA 5, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccc(NC2CCCC(Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: KHUWOOWXQFGVBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Pulldown Assay: Jurkat cells were treated with DMSO or concentration of compound indicated. 6 hours after treatment, cells were washed and harvested by resuspending in lysis buffer (50 mM Hepes pH 7.4, 150 mM NaCl, 1% NP-40, 5 mM EDTA, protease and phosphatase inhibitors) and lysing on ice 30 minutes. Lysates were cleared by centrifugation at 15,000 rpm 30 minutes. Biotin-labeled THZ1 was added to 1 μM to lysates and rotated at 4° C. overnight. Streptavidin-agarose beads were washed and 30 μL slurry was added to each lysate and rotated for 1 hour at 4° C. Beads were washed 5 times with lysis buffer and 50 μL 2×LDS buffer was added to each sample. Samples were boiled and equal volume of protein was loaded onto gel. Gel was transferred to nitrocellulose and blotted for Cyclin K and Cyclin H.
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.72, ALogP 6.68, HBA 8, HBD 3, PSA 92.08, QED 0.22
Compound (SMILES): Oc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1
InChIKey: LSUPQYXXQGNJGE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 319.41, ALogP 3.77, HBA 4, HBD 3, PSA 57.18, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccccc2)C(=O)CCN(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: CBXOFGJWLFSLCW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 692.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 541.72, ALogP 5, HBA 4, HBD 1, PSA 83.71, QED 0.26
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCc2ccccc2)cc1
InChIKey: SLYNTCCLMFDPHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 278.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 304.42, ALogP 1.71, HBA 3, HBD 2, PSA 72.19, QED 0.76
Compound (SMILES): COc1ccc(-c2scc3c(N4CC[C@@H](NC(C)=O)C4)nc(C)nc23)cc1OC
InChIKey: BZJRGIJMJGCWGI-OAHLLOKOSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.52, ALogP 3.4, HBA 7, HBD 1, PSA 76.58, QED 0.69
Compound (SMILES): CN(C)C/C=C/C(=O)NCCOc1cccc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: RZINFYSMYAHIRU-QPJJXVBHSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.49, ALogP 4.26, HBA 4, HBD 3, PSA 86.04, QED 0.26
Compound (SMILES): O=c1[nH]c(SCCN2CCN(CCCc3nc(-c4ccccc4)no3)CC2)nc2ccccc12
InChIKey: KBFBQODMTQIXEB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full length human C-terminal His-tagged PARP1 expressed in baculovirus infected Sf9 cells using chicken core histone as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 476.61, ALogP 3.32, HBA 8, HBD 1, PSA 91.15, QED 0.29
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccccc1
InChIKey: HKESLRFLDZALOB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.38, ALogP 3.82, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCC(=O)N(CC=C(C)C)c3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIKey: WAHUELWMAJBOQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal Met/His6-tagged recombinant human ALDH1A1 (Ser2-Ser501 residues) expressed in Escherichia coli cells using propionaldehyde as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 517.63, ALogP 4.26, HBA 6, HBD 0, PSA 83.3, QED 0.33
Compound (SMILES): O=C(O)c1ccc2c(C(c3ccc(Cl)cc3Cl)c3c[nH]c4cc(C(=O)O)ccc34)c[nH]c2c1
InChIKey: RBRKZKOUVRQQRL-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 479.32, ALogP 6.53, HBA 2, HBD 4, PSA 106.18, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(C3CCN(C(C)=O)CC3)nc3c(OC)cccc3c2c1
InChIKey: IBHFMRZGFGHUPT-UHFFFAOYSA-N
Target: Protein FosB (SINGLE PROTEIN), Homo sapiens
UniProt: P53539
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 4.14, HBA 5, HBD 0, PSA 60.89, QED 0.62
Compound (SMILES): Cc1cc(C)c(-c2c[nH]nc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1
InChIKey: ZFZXCQAHEJXMGW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO-mediated Hedgehog signaling pathway in mouse C3H10T1/2 cells assessed as reduction in sonic hedgehog-induced osteoblast differentiation by measuring alkaline phosphatase activity incubated for 72 hrs
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 412.49, ALogP 5.23, HBA 4, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2c(Cl)cc(Cl)cn12
InChIKey: AQIVLQPOLXWQOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.43, ALogP 4.62, HBA 7, HBD 0, PSA 45.78, QED 0.38
Compound (SMILES): CC1CNCc2cccc3c2N1CC3(C)C
InChIKey: YQQYAFHYPOOXII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5HT2C receptor (unknown origin)
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 216.33, ALogP 2.28, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1cc2cc(Cl)ccc2[nH]1
InChIKey: DIBGHSQKYJJWBD-DJKKODMXSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of beta-glucuronidase (unknown origin) using p-nitrophenyl-beta-d-glucuronide as substrate after 30 mins
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.19, ALogP 4.24, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ccnc3[nH]ccc23)c1)c1nccs1
InChIKey: JIGFHHDXQYFBNT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 6.59 nM (pChEMBL 8.180000305175781)
Descriptors: MW 445.55, ALogP 3.86, HBA 7, HBD 3, PSA 86.3, QED 0.41
Compound (SMILES): Fc1ccccc1-c1c(F)cc(-n2cc(-c3ccccc3)nn2)cc1F
InChIKey: UTXSAXSKMURPPN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.33, ALogP 5.02, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1cnc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccccc2F)cc1C
InChIKey: YFYGTCYKGZKOHZ-QGZVFWFLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotic acid as substrate measured for 68 mins by DCIP based colorimetric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.42, ALogP 3.83, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1nc(NCCc2ccccn2)ncc1Cl
InChIKey: FETRTPMDMJBYLS-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 60 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.83, ALogP 4.23, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): CCC(C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1OC[C@@H](OCCn2cc(-c3ccccc3)nn2)[C@H](O)[C@@H]1O
InChIKey: UZLLFMFZKAOOHK-AUNGJVSRSA-N
Target: Isoleucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00956
Assay: Inhibition of Escherichia coli BL21(DE3) ileRS overexpressed in Escherichia coli Rosetta2(DE3) assessed as reduction in tRNA aminoacylation preincubated with enzyme and substrate for 10 mins prior to ATP addition using 14C-labeled isoleucine and tRNA as substrate by liquid scintillation counting method
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 527.6, ALogP -0.8, HBA 12, HBD 4, PSA 188.12, QED 0.27
Compound (SMILES): CCOC(=O)CNCc1c(C(=O)CC)c2cc(OC)c(Br)cc2n1C
InChIKey: GAQKYMIKJSTFRG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of sepiapterin reductase (unknown origin)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.3, ALogP 3.19, HBA 6, HBD 1, PSA 69.56, QED 0.53