lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\NC(N)=O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: ARSCCDJRSUZOPZ-LYGYVDOWSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 621.88, ALogP 8.24, HBA 4, HBD 3, PSA 96.94, QED 0.3
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2c1
InChIKey: OPYNHFDWDPTJTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.19, HBA 5, HBD 2, PSA 96.16, QED 0.71
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3c2CSCC3)c1
InChIKey: ZWBLRYZLPLBYSH-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.57, ALogP 4.83, HBA 8, HBD 2, PSA 93.96, QED 0.47
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4cccc(CN5CCCC5)c4)cc3c2)c1CN1CCCCC1
InChIKey: KXSODQSDAXBEHN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.67, ALogP 5.47, HBA 6, HBD 1, PSA 66.29, QED 0.36
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCOCC3)cnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: SVQZKEIFULDYKQ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 434.86, ALogP 1.4, HBA 8, HBD 1, PSA 93.76, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTRPGUCLEKHUTO-AKSMUQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 1119.34
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3ccccc3)c2c1
InChIKey: MALXHVGKGSHLTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 385.47, ALogP 4.89, HBA 3, HBD 3, PSA 66.15, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: RMZLCSYDRWWLEY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 540.49, ALogP 1.3, HBA 9, HBD 3, PSA 171.96, QED 0.24
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Br)cc(-c4c(C)nnn4C)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GIDGCOVAJNOCKD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.79, ALogP 3.71, HBA 5, HBD 1, PSA 83.88, QED 0.61
Compound (SMILES): Cc1nnc(-c2nn(C)c3ccc(Nc4nccc(-n5cc(N[C@@H]6CCOC[C@@H]6N)c(C)n5)n4)cc23)o1
InChIKey: HXUJMGJEVIFQIT-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 501.56, ALogP 2.49, HBA 13, HBD 3, PSA 159.65, QED 0.31
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(N4CCOCC4)c3)oc12
InChIKey: IGLXPSUCFZANQH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 447.49, ALogP 4.48, HBA 7, HBD 0, PSA 70.37, QED 0.42
Compound (SMILES): O=C(NCC1(O)CCCCC1)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: AOABHZKWEMDKAD-RWCIVJTCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 653.63, ALogP 6.57, HBA 4, HBD 2, PSA 83.47, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1Cc2cc(O)ccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: SDIIZGPXYKAMCT-AEYHRTIPSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter method
Measurement: Ki = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 787.02, ALogP 1.24, HBA 10, HBD 8, PSA 263.51, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)N(CCN(C)C)C(=O)c1ccccc1N(C)C2=O
InChIKey: JXOYMGCFONOFPK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to SERT (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 2.5, HBA 5, HBD 0, PSA 62.32, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H]1CCn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O)C(C)C
InChIKey: RIUUAFACWZQRSV-WXCSQJRNSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1980.13
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)Nc2ccccc2Oc2ccc(F)cc2)cc1
InChIKey: WACSPZUQGDMPGQ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 408.47, ALogP 5.2, HBA 4, HBD 1, PSA 50.8, QED 0.49
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccco1
InChIKey: PPOAGXRGCJTSSK-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 297.31, ALogP 1.26, HBA 4, HBD 2, PSA 95.13, QED 0.78
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)nnn1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: UUIVQMMTYKIWMH-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 457.53, ALogP 5.62, HBA 6, HBD 1, PSA 90.38, QED 0.31
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CCCCC2C(=O)NCCN)cc1
InChIKey: FOMPIUUNPABHJC-JYRVWZFOSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 65660 nM (pChEMBL 4.179999828338623)
Descriptors: MW 589.73, ALogP 4.9, HBA 8, HBD 2, PSA 104.51, QED 0.26
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCN(c3ccccc3-c3cncc(C(=O)NCCCN4CCCC4)c3)CC2)cc1
InChIKey: UNPRJQIJMSHEIP-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 581.81, ALogP 5.62, HBA 5, HBD 1, PSA 68.78, QED 0.3
Compound (SMILES): CC#Cc1nc(NCc2cccc(I)c2)c2ncn(C[C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: XKSUSBQIYJJDGC-RVKKMQEKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR-gamma (unknown origin) by TR-FRET assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 521.38, ALogP 2.25, HBA 8, HBD 3, PSA 96.09, QED 0.35
Compound (SMILES): CCC(c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2cnn(C)c2)c2c(N)ncnc21
InChIKey: ULSNTANVPJQNED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.49, ALogP 2.99, HBA 10, HBD 1, PSA 122.33, QED 0.43
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PTAWHKBYGNKZHT-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1cccc(NC(=O)Cc2ccc(O)cc2)c1)C(N)=O
InChIKey: PQGPFLDMDHTDPL-VXKWHMMOSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human full-length His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL competent cells pre-incubated for 10 mins in presence of SAM and SAHH before RCC1-6 addition and measured after 15 mins by fluorescence based SAHH-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 554.65, ALogP 0.03, HBA 7, HBD 9, PSA 238.54, QED 0.08
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)Nc3ccc(F)cc3)cc2)cnn1-c1ccccc1
InChIKey: DRRUHOOICOBDHW-PMERELPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 596.71, ALogP 5.62, HBA 6, HBD 4, PSA 131.14, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(N)=O
InChIKey: RJOBXTDLIMOTCT-MYHPUIHXSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: O75899
Assay: Activation of human GABAB1/GABAB2 expressed in HEK293 cells co-transfected with rat CaV2.2 channel assessed as reduction in CaV2.2-mediated peak-current amplitude in response to the depolarizing pulse by whole cell patch clamp assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1796.07
Compound (SMILES): CN1CCN(c2cc(C(=O)NCC3CC3)nc(N(C)CCc3ccccc3)n2)CC1
InChIKey: ZHACVRKQDTUSGJ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.55, ALogP 2.05, HBA 6, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
InChIKey: LIIKVLQCCBBGGR-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 453.52, ALogP 3.15, HBA 7, HBD 4, PSA 129.23, QED 0.32
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1
InChIKey: DXKDNTIIMDTBJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 451.58, ALogP 5.22, HBA 5, HBD 2, PSA 76.73, QED 0.38
Compound (SMILES): Fc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1F
InChIKey: BNQXCIUECRAWBD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.41, ALogP 4.73, HBA 5, HBD 0, PSA 39.94, QED 0.49
Compound (SMILES): CC(C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(-c2ccc(NC(=O)/C=C/CN3CCOCC3)nc2)cc1
InChIKey: JDHQEFMWJITKOK-NSCUHMNNSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 500.6, ALogP 3.92, HBA 6, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: VZVPVCFZEIWTEG-QRBFTZNISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 782.02, ALogP 3.44, HBA 10, HBD 5, PSA 219.63, QED 0.18
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccc(N)cc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MFDVIBCLRZDRAO-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 4 hrs by FP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.5, ALogP 4.05, HBA 6, HBD 2, PSA 87.38, QED 0.64
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCc2nccs2)cc(N2CCOCC2)n1
InChIKey: SFUAIZUCXGQDAN-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 438.56, ALogP 2.38, HBA 8, HBD 1, PSA 83.48, QED 0.58
Compound (SMILES): C#CCO/N=C/c1ccnc2ccccc12
InChIKey: BKTNCAHRUFSSSD-XNTDXEJSSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.22, HBA 3, HBD 0, PSA 34.48, QED 0.34
Compound (SMILES): c1ccc(CC2CCN(C3CCc4ccccc4C3)CC2)cc1
InChIKey: VFXPONVZYRUQFR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 2 hrs by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 305.46, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): O=C1CSC(c2ccc3cccc(O)c3n2)N1c1cccc(F)c1
InChIKey: MKNALTUFJWJGRJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1 expressed in Escherichia coli BL21 (DE3) using L-methionine-4-methyl-coumary1-7-amide as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 30 mins by spectrofluorometric method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.38, ALogP 3.86, HBA 4, HBD 1, PSA 53.43, QED 0.77
Compound (SMILES): C/C(=N\CC(C)C)c1c(O)c2ccccc2[nH]c1=O
InChIKey: UZSVHCVXVXRUQI-MHWRWJLKSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 2.7, HBA 3, HBD 2, PSA 65.45, QED 0.83
Compound (SMILES): CCC(c1ccc(O)cc1)C1CCc2cc(O)ccc21
InChIKey: RDWPUJQGVVMQEU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 268.36, ALogP 4.32, HBA 2, HBD 2, PSA 40.46, QED 0.87
Compound (SMILES): CC(C)Sc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
InChIKey: FDKPFFOXUSHHGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (unknown origin) expressed in Escherichia coli incubated for 90 mins by Kinase seeker split luciferase assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 376.53, ALogP 5.04, HBA 6, HBD 1, PSA 63.08, QED 0.48
Compound (SMILES): Cc1cc(-c2ccn3ncc(-c4cnn(C)c4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: ICAXSMPZWOGABB-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.5, ALogP 3.86, HBA 6, HBD 0, PSA 68.32, QED 0.51
Compound (SMILES): Cc1cc(F)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: ITVHXJQTEADJDB-FQEVSTJZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.55, ALogP 3.78, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NCCN)cc1
InChIKey: LUPYYNWNQASCTR-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.57, ALogP 3.54, HBA 4, HBD 3, PSA 93.45, QED 0.48
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN(CC(=O)N(C)C)C2
InChIKey: WREJSHALYATLCM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 573.12, ALogP 4.25, HBA 9, HBD 2, PSA 116.76, QED 0.39
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3ccc(C(F)(F)F)cc3)cccc21
InChIKey: HZSDJAOPFDPGNX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 470.5, ALogP 5.4, HBA 5, HBD 2, PSA 76.77, QED 0.42
Compound (SMILES): CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C1=O
InChIKey: DWQKNVVXAXIPEE-QFIPXVFZSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 574.13, ALogP 5.4, HBA 4, HBD 2, PSA 102.16, QED 0.34
Compound (SMILES): CCc1cccc(NC(=O)CSc2nc3ccc(I)cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: LLFRMUXSDAUEPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 620.49, ALogP 3.93, HBA 7, HBD 2, PSA 124.15, QED 0.18
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(c3ccccn3)CC2)c1O
InChIKey: YTNDTWPIXUHQMB-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 0.55, HBA 7, HBD 2, PSA 90.04, QED 0.85
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2cccc(F)c2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: YITMNQQJJCKBPH-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.44, ALogP 4.5, HBA 6, HBD 3, PSA 117.62, QED 0.38
Compound (SMILES): O=C(NCCCCc1ccccc1)n1cc(-c2cnc3ccccc3n2)oc1=O
InChIKey: XRLIIHSNDOGBIV-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 388.43, ALogP 3.63, HBA 6, HBD 1, PSA 90.02, QED 0.51
Compound (SMILES): O=c1c2cc(-c3cn[nH]c3)ccc2ncn1Cc1ccccc1
InChIKey: PBKHWCKJJPVRRM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 by transcreener assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 302.34, ALogP 2.83, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): O=C(O)C(=O)Nc1nc(Oc2cc(F)ccc2F)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: ZXXNQHXXVPKDQD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 469.43, ALogP 4.64, HBA 6, HBD 3, PSA 117.62, QED 0.37
Compound (SMILES): Cc1nnn(Cc2cc(Cl)ccc2/C=C/C(=O)N2CCNC[C@H]2C)n1
InChIKey: BVDPWLLSIMCFHH-FVOPLDGLSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX expressed in HEK293 cells assessed as inhibition of choline release using LPC (18:1) as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured every 2 mins for 40 mins by resurofin-based fluorescence analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 360.85, ALogP 1.52, HBA 6, HBD 1, PSA 75.94, QED 0.84
Compound (SMILES): CCC[C@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: OXDCXEIDFKATID-MRVPVSSYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 247.3, ALogP 1.18, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): COc1cc(C(=O)N2CCOC(C)(C)C2)cc2nc(NCc3cccc(Cl)c3)oc12
InChIKey: UZHJACGATLINFM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 429.9, ALogP 4.35, HBA 6, HBD 1, PSA 76.83, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LCARNWLANHPYFC-KZDCEYKBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 4892.6
Compound (SMILES): Cc1cc(-c2c[nH]c3ncc(-c4cc5c(c(C(F)(F)F)c4)C(=O)N([C@@H](C)C4CC4)C5)cc23)ccc1C(=O)O
InChIKey: FFZZOMBYEOOUPZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.52, ALogP 6.68, HBA 3, HBD 2, PSA 86.29, QED 0.31
Compound (SMILES): Clc1cccc(Nc2nn3c(Cc4ccc5c(c4)OCO5)nnc3s2)c1
InChIKey: MTLOGVMDUHGJIH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.84, ALogP 3.9, HBA 8, HBD 1, PSA 73.57, QED 0.57
Compound (SMILES): COc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1OC
InChIKey: QGTZVPJSLUGONA-NHDPSOOVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 208.09 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.47, ALogP 4.16, HBA 8, HBD 1, PSA 73.56, QED 0.39
Compound (SMILES): CCc1cn(-c2ccccc2)nc(C(=O)Nc2ccc(Oc3ccnc4cc(OCCCCCCC(=O)NO)c(OC)cc34)cc2)c1=O
InChIKey: PYGNUGPDMKZMBH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human C-terminal Flag tagged HDAC1 (1 to 482 residues) expressed in SF9 cells using Ac-peptide substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by microplate reader method
Measurement: IC50 = 34.84 nM (pChEMBL 7.460000038146973)
Descriptors: MW 651.72, ALogP 6.23, HBA 10, HBD 3, PSA 153.9, QED 0.07
Compound (SMILES): S=C(SSC(=S)n1cccc1)n1cccc1
InChIKey: BCULAXXPRRCFKY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 284.46, ALogP 3.64, HBA 6, HBD 0, PSA 9.86, QED 0.54
Compound (SMILES): Cc1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c2ncnc(NCCN)c2c1
InChIKey: OUYVKASWKZDQCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 564.98, ALogP 4.43, HBA 7, HBD 4, PSA 139.1, QED 0.25
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)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](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: GJCLZZWGYKTUAR-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1209.47
Compound (SMILES): CC(C)[C@H](C[C@@H]1OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: APGRDJVFQHCAOP-JXFKEZNVSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.43, ALogP 4.1, HBA 4, HBD 2, PSA 88.26, QED 0.67
Compound (SMILES): Nc1c2ccncc2cc2cnc(NCCN3CCOCC3)nc12
InChIKey: CSNIKYUBSYSEPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A kinase domain (1 to 499 residues) expressed in bacteria using KKISGRLSPIMTEQ as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 324.39, ALogP 1.5, HBA 7, HBD 2, PSA 89.19, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)NCCCCC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: IVDJPXQPXBCNOA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 442.94, ALogP 7.05, HBA 1, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): CCC(=O)c1cc(-c2ccc(Cl)cc2Cl)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: XQBDFJMVGYKEDH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 437.35, ALogP 5, HBA 4, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3ccc(F)cc3)cn2)cn1
InChIKey: OKBSVWMOYSAQKV-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): C=CC(=O)NCc1ncc(-c2ccc([C@H](C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)cc1F
InChIKey: NBKCLUUFNNVWBJ-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 433.49, ALogP 4.03, HBA 4, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)[C@@H](OC(=O)c4ccc(F)cc4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: FVPYEAORCOKOLV-HHHXNRCGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 550.56, ALogP 6.53, HBA 7, HBD 1, PSA 95.98, QED 0.25
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cnn(C)c2)no1
InChIKey: GIKNBUXSTGVFGU-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 2642 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.31, ALogP 1.71, HBA 8, HBD 1, PSA 103.66, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@](C)(CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: BPBOLLNGHZWOSM-JEOOUUATSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 2215.49
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(F)(F)F)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIKey: RMVDPWQRQPTTDQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 482.39, ALogP 5.12, HBA 5, HBD 2, PSA 76.77, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)N1CCN(c2ccccn2)CC1
InChIKey: SVGUUFXJKYXVCE-DEDYPNTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate preincubated with substrate followed by enzyme addition by FRET assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 343.82, ALogP 2.6, HBA 4, HBD 1, PSA 60.83, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C3CCCCC3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: VDPJWVIWNFNUPS-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 415.49, ALogP 4.29, HBA 6, HBD 0, PSA 66.12, QED 0.47
Compound (SMILES): NC(=O)c1[nH]c2cnccc2c1-c1ccccc1
InChIKey: MKTFXDOUFDVVMU-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.26, ALogP 2.33, HBA 2, HBD 2, PSA 71.77, QED 0.72
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1nccs1
InChIKey: ITBYSAKYNRBPRQ-YMXDCFFPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) in cell-free system
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 544.69, ALogP 4.79, HBA 6, HBD 2, PSA 102.84, QED 0.45
Compound (SMILES): COc1ccc(Oc2c(Cl)ccc(C(=O)NCCC(N)=O)c2Cl)cc1C(C)C
InChIKey: FFXOHCKDRXSKQS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.31, ALogP 4.52, HBA 4, HBD 2, PSA 90.65, QED 0.65
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: HSAJEOKOQMBEGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1118.71
Compound (SMILES): Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(Cl)cc3)cc2s1
InChIKey: YDVVHMPYNKXVON-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 431.95, ALogP 3.9, HBA 6, HBD 2, PSA 83.72, QED 0.64
Compound (SMILES): Cc1cc(Nc2ccnc(N)c2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: AHGFXLZWTGRAAT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 339.4, ALogP 2.24, HBA 6, HBD 3, PSA 102.04, QED 0.78
Compound (SMILES): C#CCSc1cc(Sc2cnnn2-c2ccccc2)c2nnn(Cc3ccccc3Cl)c2c1
InChIKey: PQEFQNFTRHBLIF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) cells using H3K4me2 as substrate incubated for 30 mins by horseradish peroxidase-coupled amplex red reagent-based fluorometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.03, ALogP 5.59, HBA 8, HBD 0, PSA 61.42, QED 0.22
Compound (SMILES): CN1c2ccccc2Sc2ccccc21
InChIKey: QXBUYALKJGBACG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.31, ALogP 3.92, HBA 2, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)/C=C/CCc2ccccc2)cc1
InChIKey: CPJHKFJSOSZDDB-UXBLZVDNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 250.34, ALogP 4.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1ccc(NC(=S)N2C(=S)N=C(c3ccccc3)CC2c2ccc(O)cc2)cc1
InChIKey: YMAFDZYZUPMMAI-UHFFFAOYSA-N
Target: 4-aminobutyrate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P80404
Assay: Inhibition of GABA-AT (unknown origin)
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 431.59, ALogP 5.62, HBA 3, HBD 2, PSA 47.86, QED 0.53
Compound (SMILES): CN(C)CCNc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cccnc6)cc45)nc23)c1
InChIKey: MQYKHRCDYACKTE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.55, ALogP 4.74, HBA 7, HBD 3, PSA 111.3, QED 0.29
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C(=O)[C@@H]23)cc1
InChIKey: LTOAYRCQROIULD-WXFUMESZSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 465.51, ALogP 4.31, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): Cc1ccc(Cn2cc(Oc3ccc4cc(C(=O)NC5CCN(Cc6ccccc6)CC5)c(=O)oc4c3)nn2)cc1C
InChIKey: MFYHCQOVRQDMFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 563.66, ALogP 5.24, HBA 8, HBD 1, PSA 102.49, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C(C)(C)C2C)cc1
InChIKey: KIJIVGJUSQHRON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of LHRH-induced response preincubated for 20 mins followed by LHRH addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 499.03, ALogP 5.15, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1Br
InChIKey: DDQSGLIGRXZJRR-UZLBHIALSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.41, ALogP 4.24, HBA 4, HBD 2, PSA 82.53, QED 0.61
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccnc3O)oc12
InChIKey: VUAAPEQWEPEZIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): COc1ccc(-c2cccc3c2OC(=O)CN3CC(=O)O)cc1
InChIKey: KHOQGKONPUCLMQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens ALR2 using D,L-glyceraldehyde as substrate preincubated for 5 mins at 30 degC followed by substrate addition and measured after 4 mins in presence of NADPH
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 313.31, ALogP 2.17, HBA 5, HBD 1, PSA 76.07, QED 0.69
Compound (SMILES): Cc1cn(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)C)c6)cc45)nc23)cn1
InChIKey: WYEVYCHVIMTLKF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 491.56, ALogP 5.04, HBA 7, HBD 3, PSA 130.06, QED 0.3