lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2C1CCN(Cc2ccccc2)C1
InChIKey: OGDKKEHMGDIKNA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using l-a-phosphatidylinositol sodium salt and l-a-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.47, ALogP 2.04, HBA 7, HBD 3, PSA 130.13, QED 0.44
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](c2ccsc2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: PJPRLHZAXQDONN-NKAWTWKPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 17951 nM (pChEMBL 4.75)
Descriptors: MW 747.86, ALogP 6.68, HBA 11, HBD 1, PSA 139.29, QED 0.12
Compound (SMILES): CCN1CCc2cccc(C(Cc3cccc(Cl)c3)n3ccnc3)c21
InChIKey: IAHLSJSZLRPGAH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 109.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 351.88, ALogP 4.75, HBA 3, HBD 0, PSA 21.06, QED 0.66
Compound (SMILES): C=CC(=O)N1CCN2Cc3cc(Cl)c(-c4c(O)cccc4Cl)c(F)c3OC[C@H]2C1
InChIKey: MDMIUGMSDNHJTM-CYBMUJFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of biotinylated Avi-His tagged GDP-bound human KRAS G12C mutant (1 to 166 residues) expressed in Escherichia coli assessed as inhibition of GTPgammaS KRAS G12C mutant/SOS/GST-Raf RBD interaction using GST-Avi-Tev- tagged Raf-1 as substrate preincubated for 4 hrs followed by substrate addition in presence of SOS1 by FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 437.3, ALogP 4.1, HBA 4, HBD 1, PSA 53.01, QED 0.72
Compound (SMILES): COc1ccc2c(c1)CCN2C(C)=O
InChIKey: BAOMRKOXBRECSL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human recombinant Notum (81 to T451 residues) expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by microplate reader analysis
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 191.23, ALogP 1.6, HBA 2, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N[C@H]4CC[C@H](N)CC4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: SJNFNKGYMQJYHO-YHBQERECSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.57, ALogP 5.68, HBA 3, HBD 3, PSA 94.7, QED 0.37
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc2n1
InChIKey: UCZNHEPLEMURGW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 448.57, ALogP 4.11, HBA 6, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccco2)C1
InChIKey: CRYMEWJWHHAAQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 470.46, ALogP 3.16, HBA 7, HBD 1, PSA 109.91, QED 0.43
Compound (SMILES): CO[C@@]1(c2cc(C(F)F)cc(-c3cn(C)c4cnc(NC(C)=O)cc34)n2)CCOC1
InChIKey: ILTGYLZKYSOWEF-NRFANRHFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human T-blast cells assessed as IL-12 induced STAT4 phosphorylation at Tyr694 residue preincubated for 30 mins followed by IL-12 stimulation and measured after 20 mins by AlphaScreen assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.43, ALogP 3.79, HBA 6, HBD 1, PSA 78.27, QED 0.68
Compound (SMILES): NS(=O)(=O)NCCNCc1cnc2c(N3CCc4c(-c5ccc6c(c5)OCCO6)cccc43)ncnc2c1
InChIKey: AIPWMKVXDPVMTO-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 533.61, ALogP 2.04, HBA 9, HBD 3, PSA 144.59, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccn([C@H]3C[C@@H](OC)C3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: JKRUNZGYOLBZSN-KPEUIFRASA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 JH2 Domain Binding Assay: The binding reaction was assembled by combining 16 μl of DNA-tagged kinase extract, 3.8 μl liganded affinity beads, and 0.18 μl test compound (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA)]. Extracts were used directly in binding assays without any enzyme purification steps at a ≥10,000-fold overall stock dilution (final DNA-tagged enzyme concentration <0.1 nM). Extracts were loaded with DNA-tag and diluted into the binding reaction in a two step process. First extracts were diluted 1:100 in 1× binding buffer (PBS/0.05% Tween 20/10 mM DTT/0.1% BSA/2 μg/ml sonicated salmon sperm DNA) containing 10 nM DNA-tag. This dilution was allowed to equilibrate at room temperature for 15 minutes and then subsequently diluted 1:100 in 1× binding buffer. Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO
Measurement: Kd < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 467.53, ALogP 1.93, HBA 10, HBD 3, PSA 123.81, QED 0.46
Compound (SMILES): CC(=O)c1nc(C(=O)OCCc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12
InChIKey: AXQCHCZCCMHYFR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293 cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 27880 nM (pChEMBL 4.550000190734863)
Descriptors: MW 397.43, ALogP 4.8, HBA 4, HBD 2, PSA 87.84, QED 0.33
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1C(N)=O
InChIKey: FDWLYFTZZDSWIL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 384.4, ALogP 3.47, HBA 7, HBD 2, PSA 137.71, QED 0.69
Compound (SMILES): O=C(NCCCCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)c1ccc2nccn2c1
InChIKey: CDZYDVHBZZIWIT-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) incubated for 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 545.37, ALogP 3.88, HBA 9, HBD 4, PSA 141.97, QED 0.08
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2cc(C)ncc2C(=O)Nc2nnc(OC)s2)c1
InChIKey: JEPGEABFSATCSE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.49, ALogP 2.08, HBA 8, HBD 2, PSA 123.17, QED 0.63
Compound (SMILES): CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1
InChIKey: VCZDFACOFNRTMG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of full length NanoLuc fused SIK1 (unknown origin) transfected in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of tracer by NanoBRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.38, ALogP 2.52, HBA 6, HBD 2, PSA 85.83, QED 0.66
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccccc1F
InChIKey: ZOIHUPOFQMLIJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 17730 nM (pChEMBL 4.75)
Descriptors: MW 414.44, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCn1cc(-n2c(C)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1
InChIKey: QNKMXCMJVQFBLM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using lysoPLD as substrate
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 461.92, ALogP 6.33, HBA 5, HBD 1, PSA 60.05, QED 0.36
Compound (SMILES): Cc1c(-c2cccc(-c3nnc(Nc4cccc(CNCCO)c4)o3)c2)cccc1-c1nnc(Nc2cccc(CN3CC[C@@H](O)C3)c2)o1
InChIKey: GDHKKYPFJHBWQX-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 658.76, ALogP 5.9, HBA 12, HBD 5, PSA 157.63, QED 0.09
Compound (SMILES): O=C1C=C(Br)C(=O)c2c(O)cccc21
InChIKey: QQUYEYJPZLCULC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 253.05, ALogP 2.05, HBA 3, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): CCOC(=O)c1nc(NCc2ccc(F)cc2)c2c(C)noc2n1
InChIKey: MTTUSTXYPDTNSG-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.32, ALogP 2.85, HBA 7, HBD 1, PSA 90.14, QED 0.72
Compound (SMILES): Cc1nc2nc(C)c(C[C@@H]3CCN(c4ccc(-c5ccc(CN6CCN(C)CC6)nn5)cc4)C3)c(C)n2n1
InChIKey: PZNHEXFQJDQUNE-QHCPKHFHSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 in human SK-BR-3 cells assessed as inhibition of lactate efflux incubated for 4 hrs by automated microplate reader analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 511.68, ALogP 3.32, HBA 9, HBD 0, PSA 78.58, QED 0.39
Compound (SMILES): c1ccc(Cn2cc(Cn3cnnc3)c3ccccc32)cc1
InChIKey: UEVBZEIJIFOQJU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 11246.05 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.35, ALogP 3.33, HBA 4, HBD 0, PSA 35.64, QED 0.58
Compound (SMILES): COc1cccc2cc(CNCCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: VBQQFCSDLTVNFZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.47, ALogP 4.27, HBA 5, HBD 2, PSA 72.73, QED 0.53
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccccc4)nn(C4CCCC4)c3c2)cc1
InChIKey: UNASTYSIXOLKGM-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.57, ALogP 6.98, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): CNC(=O)c1csc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)c1
InChIKey: HTIKLACDAWVQKE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length TEV-cleavable N-terminal His6-tagged human recombinant HDAC6 using Ac-RGK (Ac)-AMC as substrate preincubated for 20 hrs followed by substrate addition and measured after 3 hrs by microplate reader analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 417.4, ALogP 2.8, HBA 9, HBD 1, PSA 111.62, QED 0.51
Compound (SMILES): CCCc1cc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)ccc1-c1c(Cl)cnn1C.Cl
InChIKey: URMPBYBHCKJMRN-NFJCIPKMSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 244.7 nM (pChEMBL 6.610000133514404)
Descriptors: MW 472.97, ALogP 4.85, HBA 4, HBD 2, PSA 58.95, QED 0.54
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)NCCc1cc2ccccc2[nH]1
InChIKey: LRMMEHBXFKPQNE-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 595.13, ALogP 4.07, HBA 7, HBD 7, PSA 156.09, QED 0.08
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@+](C)[O-])cc2OC)s1
InChIKey: AJGOMNNOWHYVBQ-LJAQVGFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 452.95, ALogP 3.57, HBA 8, HBD 1, PSA 109.29, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4cnn(C(C)C)c4n3)c2)cc1F
InChIKey: DZGUUQPJZNJNIX-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of N-terminal His6 tagged human GGPPS expressed in Escherichia coli BL21(DE3) cells in presence of FPP and [14C]IPP by scintillation counting analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 594.43, ALogP 3.53, HBA 9, HBD 6, PSA 209.02, QED 0.15
Compound (SMILES): Cc1ccccc1C(CCCc1c[nH]cn1)c1ccccc1
InChIKey: HQKDQKHLQNJQCF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 290.41, ALogP 4.87, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)[C@@H]3CCN(c4ccc5ncc(-c6ccc(N)nc6)n5n4)C3)cc2C(F)(F)F)CC1
InChIKey: UAZRNUYGVNUMRW-OAQYLSRUSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using ser/thr 06 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-lyte assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 579.63, ALogP 3.6, HBA 9, HBD 2, PSA 107.92, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc(I)cc4)cc(c23)C1=O
InChIKey: BKNHVIYHNPWHCO-VFVBNVAHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 715.45, ALogP 4.44, HBA 10, HBD 2, PSA 149.2, QED 0.23
Compound (SMILES): CNCCN(C)c1nc(SCc2cccc(F)c2F)nc2[nH]nnc12
InChIKey: QOVUTRGYNCZFOX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP 1.97, HBA 7, HBD 2, PSA 82.62, QED 0.49
Compound (SMILES): CC(C)(C)c1cccc(CNCC(O)CNC(=O)C(c2ccccc2)c2ccccc2)c1
InChIKey: TYSLCNCHLZPVES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.59, ALogP 4.38, HBA 3, HBD 3, PSA 61.36, QED 0.47
Compound (SMILES): CN(Cc1ccccc1)c1nc(-c2ccccn2)nn1C(=O)c1ccccc1F
InChIKey: GPUPPHWIRAOZNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 387.42, ALogP 3.8, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Nc1nc(N2CCN(S(N)(=O)=O)CC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: CIWFFLNGJZWTCC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric Inhibition of H2N-LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 1 hr followed by substrate addition and measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 3396.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.3, ALogP 1.36, HBA 6, HBD 2, PSA 118.44, QED 0.8
Compound (SMILES): CCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: UVCVSICHKTWBQY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.9, ALogP 5.08, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C(CSc1nc2ccsc2c(=O)n1CCc1ccccc1)Nc1nccs1
InChIKey: QKKOCHSYRKSFLC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.56, ALogP 3.89, HBA 8, HBD 1, PSA 76.88, QED 0.36
Compound (SMILES): CCC(NC(=O)c1ccc(-c2cncc(C(F)(F)F)c2)cc1F)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: XYUBJPIKMXKNEL-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 523.51, ALogP 4.48, HBA 6, HBD 2, PSA 113.94, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: VNSSVXSCLBTOIH-WIOPSUGQSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 633.65, ALogP 4.85, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3cccc4cccnc34)nc2N)cc1
InChIKey: OFBDGAQBNICAOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 478.52, ALogP 3.16, HBA 8, HBD 4, PSA 153.84, QED 0.27
Compound (SMILES): N[C@H](C(=O)N1Cc2ccccc2C1)C1CCC(O)CC1
InChIKey: JCERYAUIZMAWPO-CNSWMUILSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 274.36, ALogP 1.41, HBA 3, HBD 2, PSA 66.56, QED 0.86
Compound (SMILES): Cc1ccc2c(C(=O)N(C)C)cc(S(=O)(=O)[O-])c-2cc1.[Na+]
InChIKey: CUIKKLWFGQOWIE-UHFFFAOYSA-M
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in CHO cells assessed as reduction in orexin-A induced calcium level at 10 uM incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.34, ALogP 2.05, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCOCC3)cc2O1
InChIKey: ZUYAZQWKAQSJSD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 435.48, ALogP 3.12, HBA 8, HBD 2, PSA 115.74, QED 0.64
Compound (SMILES): Nc1ccc2cc(OCCOCCNC(=O)COc3ccc4nc(N)ccc4c3)ccc2n1
InChIKey: CDGFSUIOITWOOO-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 447.5, ALogP 2.54, HBA 8, HBD 3, PSA 134.61, QED 0.32
Compound (SMILES): Brc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: CJQJEKKVUSWKIZ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4.44 nM (pChEMBL 8.350000381469727)
Descriptors: MW 491.4, ALogP 4.17, HBA 7, HBD 2, PSA 88.72, QED 0.36
Compound (SMILES): O=C1NC(NCC2CCOCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: HHSNDNONCUTNQR-AUWJEWJLSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.14, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): O=C(NCc1ccc2[nH]ccc2c1)N1CC(COc2ccc(C(F)(F)F)nc2)C1
InChIKey: CIEJZADTHQSWHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.39, ALogP 3.8, HBA 3, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)ccc3OCc3ccccc3)ccc21
InChIKey: ACPMFBOZLMMGIG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 3.92, HBA 4, HBD 1, PSA 70.14, QED 0.59
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CN(C(=O)c1ccc3c(c1)OCO3)C2(C)C
InChIKey: MFZAHAAVYSHLCP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) using peptide as substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.58, ALogP 4.47, HBA 7, HBD 1, PSA 92.81, QED 0.43
Compound (SMILES): CC1(COc2cccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCNC4)n3)c2)COC1
InChIKey: MIJUFQYOLKHXTE-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 16.48 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.47, ALogP 3.82, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): Cc1cn(C2=CCC3C4CC=C5C[C@@H](NC(=O)c6ccncc6F)CC[C@]5(C)C4CC[C@]23C)cn1
InChIKey: SITLNVWOBYMNDF-PTBMNMLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 474.62, ALogP 5.94, HBA 4, HBD 1, PSA 59.81, QED 0.56
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(Cl)c2)s1
InChIKey: HONHXGBGAZNDEA-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.83, ALogP 3.82, HBA 6, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCN(c2nc3ccc(C(=O)O)cc3o2)CC1
InChIKey: AVTQNJUAKOOQDC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD in presence of luorescein-SRC2-2 coactivator peptide by TR-FRET assay
Measurement: EC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 515.4, ALogP 5.93, HBA 7, HBD 1, PSA 95.84, QED 0.34
Compound (SMILES): C[C@@H](Nc1ccc(-c2ccc3sc(=O)n(C)c3c2)cn1)c1ccc(F)cc1
InChIKey: XABQDAFNRZDGOY-CYBMUJFWSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 379.46, ALogP 4.97, HBA 5, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(ccc3c2ccn3Cc2ccc3cc(C(=O)O)ccc3c2)n1
InChIKey: JRQPDIVBGBSCAX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli DHFR incubated for 10 mins in presence of NADPH by absorbance based analysis
Measurement: IC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.41, ALogP 3.65, HBA 6, HBD 3, PSA 120.05, QED 0.44
Compound (SMILES): Cc1c(-c2cc(N)c3cnc(Nc4cnn(C)c4C)nc3c2)cnc2c1NCCO2
InChIKey: MIOLPUDMAJRBBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 402.46, ALogP 3.17, HBA 9, HBD 3, PSA 115.8, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2c3c(nn2-c2ccc(Br)cc2)CSC3)ccc1F
InChIKey: PFMUHZUKHZAZQN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 432.32, ALogP 5.08, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cn1ncc2c(NC34CC(C#N)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: NDODALBBIWUQQO-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 324.39, ALogP 1.12, HBA 8, HBD 3, PSA 117.47, QED 0.75
Compound (SMILES): COc1ccc(C=NNC(=O)CNc2ncnc3sc4c(c23)CCCC4)cc1
InChIKey: PRIUFOLCZLZHND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.49, ALogP 3.14, HBA 7, HBD 2, PSA 88.5, QED 0.49
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc(-n5ccnc5)cc4)c3c2)cc1
InChIKey: IAYQTBLUTNROTM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 465.56, ALogP 4.56, HBA 6, HBD 2, PSA 80.01, QED 0.37
Compound (SMILES): O=C(O)CCc1nnnn1CC(=O)COc1ccc(Oc2ccccc2)cc1
InChIKey: WZUYLJQOTRHHSM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.38, ALogP 2.13, HBA 8, HBD 1, PSA 116.43, QED 0.57
Compound (SMILES): Nc1nccc2cc(-c3cccc(B(O)O)c3)ccc12
InChIKey: CCUGLTODPQTEBR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKa (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 264.09
Compound (SMILES): Oc1ccc(CN(c2ccc3c(c2)OC(F)(F)O3)C2C=NN=C2)cc1
InChIKey: FXFAAESBLLVDJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 345.31, ALogP 3.16, HBA 6, HBD 1, PSA 66.65, QED 0.92
Compound (SMILES): CN(C)CCCOc1ccc(CNc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIKey: GPHLUDSGGDPNBT-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.49, ALogP 5.56, HBA 4, HBD 1, PSA 33.73, QED 0.46
Compound (SMILES): COc1cc(Nc2nc(NCC3(N)CC3)nc3c2cnn3C)ccc1Cl
InChIKey: ZEBRDVWHBJXIBX-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 373.85, ALogP 2.67, HBA 8, HBD 3, PSA 102.91, QED 0.61
Compound (SMILES): Oc1ccc(-c2cc3ccccc3o2)cc1O
InChIKey: QPFCLLLGXPKQLN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins with compound followed by substrate addition and measured after 10 mins by HPLC analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.23, ALogP 3.51, HBA 3, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: QMKCMEYHJVCXGK-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.57, ALogP 4.34, HBA 4, HBD 3, PSA 87.66, QED 0.49
Compound (SMILES): C[n+]1ccnc(Br)c1
InChIKey: QUHHCIRUCADWJO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 174.02, ALogP 0.67, HBA 1, HBD 0, PSA 16.77, QED 0.53
Compound (SMILES): O=C(c1cccc(CNc2n[nH]c3cc(F)ccc23)c1)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIKey: YHVJCKVTHDFYBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 8873 nM (pChEMBL 5.050000190734863)
Descriptors: MW 526.4, ALogP 5.22, HBA 4, HBD 2, PSA 81.33, QED 0.37
Compound (SMILES): CCn1c2ccc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)cc2c2ccc(OC(C)C)cc21
InChIKey: RMSHUACNYOZFKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 478.61, ALogP 5.33, HBA 5, HBD 1, PSA 77.4, QED 0.37
Compound (SMILES): CC(=O)Nc1c(Cl)c(Cl)cc2c1nc(NC(C)C)n2C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1
InChIKey: NXGMYKZWYTXSDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at TRPV4 (unknown origin) expressed in Flp-In-CHO cells assessed as inhibition of GSK1016790A induced Ca2+ influx by calcium imaging method
Measurement: IC50 = 181.7 nM (pChEMBL 6.739999771118164)
Descriptors: MW 527.5, ALogP 6.76, HBA 6, HBD 2, PSA 85.98, QED 0.37
Compound (SMILES): CCC[C@@]1(O)C[C@@H]2C[C@H](O)CC[C@]2(C)[C@H]2C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@H]3[C@@H]21
InChIKey: NPMIIJFBVHEICF-ZKALYJGSSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.66, ALogP 4.62, HBA 4, HBD 4, PSA 97.99, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2coc3ccc(O)cc3c2=O)cc1
InChIKey: RPZHFAJWLIVENC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 295.29, ALogP 3.06, HBA 4, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CNc1cc[n+](CC(=O)Nc2cnc3c(c2)ncn3-c2ccccc2OC)cc1.O=C[O-]
InChIKey: XSFCLTCYNAXVAM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 389.44, ALogP 2.4, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1ccc2ccccc2c1
InChIKey: VLFIBMVZVMWICP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 9190 nM (pChEMBL 5.039999961853027)
Descriptors: MW 446.51, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)Nc4ccccc4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: MIUQHCNGSIQZOV-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.44, ALogP 0.67, HBA 10, HBD 4, PSA 153.34, QED 0.36
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3ccsc3n1)n2CC(=O)c1ccc(OC)cc1
InChIKey: NRLBJXFKXGOIMB-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 ( unknown origin )
Measurement: IC50 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 464.51, ALogP 2.1, HBA 10, HBD 1, PSA 116.28, QED 0.37
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/OC(Nc3cccc(F)c3)=C(C(=O)NCCN)C2=O)c1C
InChIKey: VEJWBZLBBPWCAE-RCCKNPSSSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of his6-tagged full length human RNase L expressed in insect cells incubated for 30 min by FRET assay
Measurement: IC50 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 526.61, ALogP 2.18, HBA 7, HBD 5, PSA 141.58, QED 0.21
Compound (SMILES): N#CCSc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1
InChIKey: DRTDDTWOOFJKOH-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of human recombinant GST-fused DAPK3 (1 to 320 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant using MYPT1 as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 317.76, ALogP 2.38, HBA 6, HBD 1, PSA 87.36, QED 0.59
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3(N)CCOC3)nc21
InChIKey: PEIWWPXSRBKGGF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.4, ALogP 2.66, HBA 8, HBD 3, PSA 102.91, QED 0.6
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CBr)o3)[C@H]2SC1
InChIKey: ALJAXTNLMGPXQH-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.25, ALogP 1.71, HBA 5, HBD 2, PSA 99.85, QED 0.56
Compound (SMILES): Cn1nc(NC(=O)c2cc(Cl)c(O)c(Cl)c2)c2c(=O)n(Cc3ccccc3OC(F)(F)F)cnc21
InChIKey: PFSNAZMQRCGWCA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.27, ALogP 4.34, HBA 8, HBD 2, PSA 111.27, QED 0.4
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)nc1)c1ccccc1
InChIKey: DJUWADUNXSFHSV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic p53 (379-382 residues) (RHKK(Ac)AMC) as substrate
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 2.58, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1c(-c3ccc(Cl)cc3)c(/C=N/c3ccc(/N=C/c4cn5c(c4-c4ccc(Cl)cc4)-c4cc(OC)c(OC)cc4CC5)cc3)cn1CC2
InChIKey: IKAVVQHSMHYMDJ-OHKUQIHYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE incubated for 20 mins by Ellmans method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 807.78, ALogP 11.91, HBA 8, HBD 0, PSA 71.5, QED 0.13
Compound (SMILES): CCCCCCCCCOc1ccc(-c2cccc(C(=O)O)c2)cc1C(=O)O
InChIKey: QARIHYFKTQTHPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 28290 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): Cn1c(-c2cc3ccnc(OCCn4ccnc4)c3n2CC2CC2)nc2cc3c(nc21)CCN(C[C@H](N)CF)C3=O
InChIKey: KGASJTZJKUTRKA-HXUWFJFHSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate preincubated with enzyme for 30 mins followed by substrate addition for 90 mins and later incubated with phenyl glyoxal for 30 mins by RFMS assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 557.63, ALogP 2.97, HBA 10, HBD 1, PSA 121.91, QED 0.28
Compound (SMILES): COc1nc(O[C@H]2CCCc3c(-c4ccccc4)cccc32)ccc1CNCCNC(C)=O
InChIKey: JUKCEDUROCRPHE-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 445.56, ALogP 4.44, HBA 5, HBD 2, PSA 72.48, QED 0.48
Compound (SMILES): CCn1c(C)c(C(Cc2ccc(F)cc2)n2ccnc2)c2ccccc21
InChIKey: INLKKVIBRJCEKE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 31.99 nM (pChEMBL 7.5)
Descriptors: MW 347.44, ALogP 5.14, HBA 3, HBD 0, PSA 22.75, QED 0.49
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3cccc4[nH]ccc34)ncc1N(C1CCOCC1)C2=O
InChIKey: ZTBJFQZREBPBTH-QHCPKHFHSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.49, ALogP 2.75, HBA 6, HBD 1, PSA 83.58, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc(Oc3ccc4scnc4c3)c3ccccc3n2)n1
InChIKey: KLYDMPKJKDOZQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to wild type human partial length TGFBR1 (D179 to M503 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 370.44, ALogP 5.4, HBA 6, HBD 0, PSA 60.79, QED 0.43
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CC[C@@H](C(F)(F)F)NC3)cn2)c1
InChIKey: PYMOGDZRMJREBT-LPHOPBHVSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 using 14C decanoyl-CoA as a substrate pre incubated for 2 hrs followed by substrate addition measured after 40 mins by Trilux Microbeta reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 488.47, ALogP 3.54, HBA 8, HBD 2, PSA 111.15, QED 0.52
Compound (SMILES): COc1cccc(OC)c1NC(=O)c1cnc(N2CCC(C)(N)CC2)nc1N
InChIKey: DKFZHHDLMJRVDQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.46, ALogP 1.65, HBA 8, HBD 3, PSA 128.62, QED 0.71
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: MDJQPVDBUJDBNX-QYMKNGPYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 992.23, ALogP 3.56, HBA 14, HBD 5, PSA 233.96, QED 0.07
Compound (SMILES): N#CCc1cnc(-c2ccc3c(c2)OCO3)n1-c1ccnc(NC2CCOCC2)n1
InChIKey: SVUITGIIKADDAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 incubated for 40 mins in presence of ATP and [gamma33P-ATP] by scintillation counting method
Measurement: IC50 = 8560 nM (pChEMBL 5.070000171661377)
Descriptors: MW 404.43, ALogP 2.71, HBA 9, HBD 1, PSA 107.11, QED 0.69
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@H](N)CC4)n3)ccc2C1
InChIKey: LHDKPFSHXFFALR-IYARVYRRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 506.57, ALogP 3.97, HBA 7, HBD 4, PSA 116.4, QED 0.47
Compound (SMILES): N#Cc1ccc(Oc2ccccc2NCc2ccc(OCCCN3CCCC3)cc2)cc1
InChIKey: CYBLHMWIHRQDAW-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx measured for 300 secs in presence of Cav1 blocker, nifedipine by FLIPR assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.55, ALogP 5.83, HBA 5, HBD 1, PSA 57.52, QED 0.41