lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ccc34)CCCC2)cc1
InChIKey: XEUMVCXPLBAASQ-HSZRJFAPSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human full length EP300 assessed as inhibition of H4 peptide acetylation using biotinylated H4 peptide as substrate in presence of Acetyl-CoA incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 431.54, ALogP 4.62, HBA 3, HBD 2, PSA 74.43, QED 0.62
Compound (SMILES): CN1CCN(c2ccc3c(NCCN)nc(C4(c5ccc(Cl)cc5)CCCCC4)nc3c2)CC1
InChIKey: HIHIQYYMMNHQQK-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 479.07, ALogP 4.66, HBA 6, HBD 2, PSA 70.31, QED 0.54
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCn2cc(CCN3CCN(S(=O)(=O)c4ccc(NC(=O)NCc5cccnc5)cc4)CC3)nn2)C(C)(C)C)cc1
InChIKey: ZOJKJHCLSCQUOK-TZYAYNJLSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1043.29
Compound (SMILES): COCCSC(=S)N1CCN(c2cc(N3CCOCC3)nc(-n3c(C(F)F)nc4c(OC)cccc43)n2)CC1
InChIKey: GHGGKMGUVBACKF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 579.7, ALogP 3.38, HBA 11, HBD 0, PSA 81.01, QED 0.29
Compound (SMILES): COC(=O)CCCCCC(=O)c1ccc(-c2cc3c(N(C)Cc4cccc(C)c4)ncnc3[nH]2)cc1
InChIKey: ZTSLZIYAZZZWPK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 484.6, ALogP 5.88, HBA 6, HBD 1, PSA 88.18, QED 0.16
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1ccc(Oc2ncnc3ccsc23)cc1F
InChIKey: AMJGEDUGFYTGEB-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.38, ALogP 5.54, HBA 5, HBD 2, PSA 76.14, QED 0.46
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)Nc1nc(C(=O)NC2CC2)cs1
InChIKey: VMOIKNZHEVALKL-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 507.6, ALogP 2.51, HBA 10, HBD 2, PSA 131.76, QED 0.26
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnc[nH]5)cc4n3)cc2)CC1
InChIKey: CGHXYQRJBUGENS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 384.49, ALogP 4.57, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): COc1cc(Cl)c(/C=N/O[C@H]2C[C@H](n3cc(CNC(=O)c4cc5c(O)cccc5cc4O)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC[C@@H]2CC(O)OC2O)c(Cl)c1O
InChIKey: GYGFANDTLDLGEH-XSTJCOPDSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 857.55, ALogP 2.57, HBA 17, HBD 8, PSA 290.15, QED 0.05
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(CC)c3cccc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: DNKAQTLWUVMZJK-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 481.58, ALogP 3.97, HBA 7, HBD 2, PSA 123.17, QED 0.45
Compound (SMILES): C[C@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: NQPYDSBFUGYWSE-CYBMUJFWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.42, ALogP 4.37, HBA 6, HBD 1, PSA 82.51, QED 0.5
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C)c3)c2)cccc1-c1ccccc1
InChIKey: LCHCWQFMVRUYFD-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 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 524.66, ALogP 6.05, HBA 5, HBD 2, PSA 68.82, QED 0.21
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)cc12
InChIKey: MKEBFQGBKOZBJM-DOXZYTNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV-2 main protease transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.54, ALogP 1.92, HBA 5, HBD 4, PSA 129.39, QED 0.43
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C)nc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: WILFETFKACZFRY-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 496.59, ALogP 3.46, HBA 8, HBD 2, PSA 136.06, QED 0.46
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc3c(N)nncc3c2)CC1
InChIKey: COJCNHAXOZJCNU-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1R (375 to 705 aa residues) expressed in HEK293 cells using Z-Gly-Arg-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 2.48, HBA 5, HBD 1, PSA 75.35, QED 0.77
Compound (SMILES): CCc1ccc(C(N)=O)cc1-c1ccc2c(cnn2C)c1
InChIKey: XIGZKKHULORIOJ-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 279.34, ALogP 2.9, HBA 3, HBD 1, PSA 60.91, QED 0.8
Compound (SMILES): COc1cccc(Oc2cc(N)cc(NC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c2)c1
InChIKey: UMGQEABFTCEVPC-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P62509
Assay: Inverse agonist activity at Gal4-tagged mouse ERR-gamma LBD transfected in HEK293T cells co-expressing FR-luc assessed as inhibition of transcriptional activity incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 476.54, ALogP 6.17, HBA 6, HBD 2, PSA 91.4, QED 0.27
Compound (SMILES): Cc1n[nH]c(C)c1/C=C/c1cc(Br)c(OC(=O)c2ccc(F)cc2)c(Br)c1
InChIKey: HADBSKHTMFUMOE-FPYGCLRLSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Covalent inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 494.16, ALogP 6.08, HBA 3, HBD 1, PSA 54.98, QED 0.35
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)OCO4)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: WENOAQSVDGOFKK-GFOWMXPYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.61, ALogP 3.15, HBA 10, HBD 1, PSA 120.7, QED 0.45
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(NS(=O)(=O)C2CC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JRUJJWUSKJUYRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.5, ALogP 3.69, HBA 6, HBD 2, PSA 105.56, QED 0.49
Compound (SMILES): Cn1cc(Br)[n+](C)c1
InChIKey: RBANULMALHFXIH-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 176.04, ALogP 0.61, HBA 1, HBD 0, PSA 8.81, QED 0.51
Compound (SMILES): c1ccc2c(Nc3ccc4c(c3)OCCO4)c3ccccc3nc2c1
InChIKey: WAQRYVSECLFXIK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE3) strain using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 328.37, ALogP 4.9, HBA 4, HBD 1, PSA 43.38, QED 0.53
Compound (SMILES): CN1CCN(c2cccc(NC(=O)c3cccc(CN4CCN(c5nnc(NC(=O)Cc6ccccc6)s5)CC4)c3)c2)CC1
InChIKey: NMDCUNYWWOWNLX-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 610.79, ALogP 4.05, HBA 9, HBD 2, PSA 96.94, QED 0.29
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc3cn[nH]c3cc2OC)s1
InChIKey: INYRRZLPSLFFGE-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 396.43, ALogP 3.05, HBA 8, HBD 2, PSA 114.91, QED 0.53
Compound (SMILES): O=C(O)Cc1cc(Cl)cc(OCCC2(N3CCCCC3)CCN(c3nc4ccc(Cl)cc4s3)CC2)c1
InChIKey: JLHNADQBXNTICL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta (138 to 441 residues) expressed in CHO-K1 cells co-transfected with GAL4 and pGluc reporter gene plasmid assessed as receptor transactivation incubated for 24 to 28 hrs by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.54, ALogP 6.52, HBA 6, HBD 1, PSA 65.9, QED 0.35
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2nn(-c3ccccc3Cl)nc2N)cc1
InChIKey: BPVZRJLWWCCMKG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.91, ALogP 3.27, HBA 7, HBD 4, PSA 140.95, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MLQLYVXUNPYUDD-XVVGAHJOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 30 mins by HTRF method
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 4317.74
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)n4cnc(C(F)(F)F)c4)cc3C2=O)C(=O)N1
InChIKey: MWGZKBUCRJPIJF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Displacement of BODIPY-lenalidomide from human N-terminal NanoLuc-fused CRBN expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.38, ALogP 0.9, HBA 7, HBD 1, PSA 118.44, QED 0.71
Compound (SMILES): CN([C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PZALPHLHPWKJTN-RJGXRXQPSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV-2 NS2B-NS3 protease by biochemical enzymatic assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 623.18, ALogP 0.55, HBA 7, HBD 7, PSA 226.59, QED 0.07
Compound (SMILES): CN1CCc2cc3c(cc2CC1)C(=O)N(C1CCC(=O)NC1=O)C3=O
InChIKey: IGNGENZEPWGVQG-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 341.37, ALogP 0.12, HBA 5, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): COc1cccc([C@@H]2CC(=O)N(C[C@]3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)C2)c1
InChIKey: BCDWIPOATOGSLI-WCUJTLSMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.72, ALogP 5.14, HBA 4, HBD 1, PSA 70.08, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc3n1Cc1ccc(F)cc1)CC2
InChIKey: VXUJIRNDYYCGPT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 674.17, ALogP 8.62, HBA 5, HBD 1, PSA 72.8, QED 0.18
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCc5ccncc5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: HOASSMNSJZKKLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 607.68, ALogP 8.34, HBA 7, HBD 0, PSA 80.02, QED 0.12
Compound (SMILES): O=C1CCC(Oc2ccccc2)C(=O)N1
InChIKey: OXYRJECCEIXMTM-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 205.21, ALogP 0.87, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCC2CC2)nc1Nc1ccc2[nH]nnc2c1
InChIKey: PUQWXMUFKNYFON-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 402.48, ALogP 2.14, HBA 7, HBD 4, PSA 127.93, QED 0.45
Compound (SMILES): O=c1ccoc(/C=C/c2ccc(N3CCOCC3)cc2)c1O
InChIKey: WPVPJUYPVWSXIL-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self aggregation
Measurement: IC50 = 49370 nM (pChEMBL 4.309999942779541)
Descriptors: MW 299.33, ALogP 2.35, HBA 5, HBD 1, PSA 62.91, QED 0.94
Compound (SMILES): OC(F)(F)[C@@]1(O)CCCC[C@H]1Cc1c[nH]c2ccccc12
InChIKey: RWIAKYVGVKDIRP-SWLSCSKDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.33, ALogP 3.22, HBA 2, HBD 3, PSA 56.25, QED 0.81
Compound (SMILES): COC(=O)C1=C(CN2CCN3C(=O)N(CC4(C(=O)O)CCC4)C[C@@H]3C2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: XYWUCLJLIYQBCR-JTSKRJEESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG stably expressed in CHO cells by whole-cell voltage-clamp assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 617.1, ALogP 3.13, HBA 9, HBD 2, PSA 127.67, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C1CCN(C(=O)/C=C/CN(C)C)CC1
InChIKey: ZJVJXDVLFYHFMD-SNAWJCMRSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 578.11, ALogP 5.8, HBA 6, HBD 2, PSA 96.03, QED 0.31
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2ncc(Cl)c(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)n2)cc1
InChIKey: NEIDBNGOZCZLEZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 532.07, ALogP 4.34, HBA 8, HBD 5, PSA 137.14, QED 0.19
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cc(F)c(C(=O)Nc5nc6c(C(N)=O)cccc6[nH]5)c(F)c4)n3)cc2nn1C
InChIKey: WHHFINHFBVESNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Z'-Lyte kinase assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 582.58, ALogP 4.69, HBA 9, HBD 4, PSA 159.74, QED 0.21
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CCNC(=O)c2cccc(-c3nnc(C)o3)c2)nc1C
InChIKey: VRCZFMADFINZBY-UHFFFAOYSA-N
Target: Kinesin-like protein KIFC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW19
Assay: Inhibition of N-terminal His-tagged full length recombinant human HSET assessed as inhibition of microtubule-stimulated ATPase activity incubated for 10 mins in presence of 3 uM of ultra-ATP by ADP-Glo kinase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 443.49, ALogP 2.75, HBA 9, HBD 2, PSA 136.31, QED 0.51
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: NOSXOCMQQISHPL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.43, ALogP 4.22, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ncccc3F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: GWIYNDBFXICYQW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 460.25, ALogP 3.64, HBA 7, HBD 2, PSA 110, QED 0.45
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: NMPGSGFXAAVWRZ-XUSCSWOFSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 943.18, ALogP 2.72, HBA 8, HBD 6, PSA 234.17, QED 0.13
Compound (SMILES): Cc1ccc2c(c1)sc1nnc(N)n12
InChIKey: ZKXNKMALIYTLJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 204.26, ALogP 1.83, HBA 5, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): C#Cc1cc2c(c(F)c1-c1c(O)cccc1Cl)OC[C@H]1CN(C(=O)C=C)CCN1C2
InChIKey: QXNLXOROUHNHEK-MRXNPFEDSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.88, ALogP 3.42, HBA 4, HBD 1, PSA 53.01, QED 0.59
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(CC)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)n1
InChIKey: XOCALQFGAANZTO-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 497.58, ALogP 2.94, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccccc2)nc1
InChIKey: CKWZNRGPKNQKNO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 19771 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.31, ALogP 3.33, HBA 2, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(N4CC5(CCc6ccccc65)C4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: NAHILNAHEKBGES-WOCWXWTJSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 537.9, ALogP 0.95, HBA 10, HBD 4, PSA 163.29, QED 0.26
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C3CCCC3)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: WDUPOQSGGBCMAB-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 445.93, ALogP 4.58, HBA 8, HBD 1, PSA 99.12, QED 0.55
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2ccccc2F)CC1
InChIKey: GQQCWIUXTFMAMB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.51, ALogP 3.91, HBA 4, HBD 2, PSA 81.33, QED 0.48
Compound (SMILES): C#CC1CCN(C(=O)c2cn(-c3cccc(N(C)C)c3)c(=O)c3cc(OC)c(OC)cc23)CC1
InChIKey: UIHVTIMKCJOMQR-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 459.55, ALogP 3.56, HBA 6, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccnc5)c4)c3c2)c1
InChIKey: GIWIOFZXFSKQTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human recombinant N-terminal His-tagged PAK4 kinase domain (300 to 591 residues) expressed in Escherichia coli BL21(DE3) preincubated with enzyme for 15 mins followed by ATP addition and measured after 60 mins by Z'-Lyte assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 502.53, ALogP 4.87, HBA 6, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): Nc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4ncccc4[C@H]5N)cnc3n2)c1Cl
InChIKey: BWQAQACZKDLJAW-OAQYLSRUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 491.02, ALogP 4.04, HBA 9, HBD 2, PSA 119.73, QED 0.44
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Cl)[nH]c12
InChIKey: KRGCJFSKRSXUCY-SFSJZPCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1Nc1nc(C(=O)NS(=O)(=O)N2CCCCC2)co1
InChIKey: KKCBBEDKSFECOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.42, ALogP 3.21, HBA 6, HBD 2, PSA 104.54, QED 0.75
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C2CC2)CC1
InChIKey: YLDWFCDDMIXETM-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.48, ALogP 3.1, HBA 4, HBD 2, PSA 64.26, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cncc(-c2ccc3ncc(-c4cn(CCCN5CCOCC5)nn4)n3n2)c1)c1ccc(F)cc1F
InChIKey: RRAFEDZRPAEKAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 581.61, ALogP 2.85, HBA 11, HBD 1, PSA 132.43, QED 0.28
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CNCc1cn([C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)nn1
InChIKey: AUMCPPQKIYQSDG-JCUPRAGWSA-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) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 694.79, ALogP 4.87, HBA 12, HBD 3, PSA 138.58, QED 0.16
Compound (SMILES): Cn1ccc2ccnc(N(C(=O)c3ccc(-n4nnc5cccnc54)cc3)[C@@H]3CCCNC3)c21
InChIKey: NWOVEUNTBAWPEV-HXUWFJFHSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.52, ALogP 3.1, HBA 8, HBD 1, PSA 93.76, QED 0.45
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(C3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: BMYNTGJKUHAFPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Displacement of Alexa fluor 647-labeled kinase tracer 314 from recombinant N-terminal (His)6-tagged p110alpha (unknown origin) assessed as inhibition constant by TR-FRET based Lanthascreen kinase activity assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 410.4, ALogP 2.27, HBA 8, HBD 1, PSA 99.28, QED 0.82
Compound (SMILES): CS(=O)(=O)NC(=O)c1cnc(Nc2c3c(cc4c2CCC4)CCC3)o1
InChIKey: RDSKNZRLXDCIGA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin-induced human THP-1 cells assessed as inhibition of IL-1beta production pretreated with LPS for 3 hrs followed by incubation with compound for 15 mins and later stimulated with nigericin for 90 mins by AlphaLISA assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 361.42, ALogP 2.08, HBA 6, HBD 2, PSA 101.3, QED 0.86
Compound (SMILES): CCOC(=O)C1Cc2nc(-c3ccc4c(c3)CCO4)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: NRHCAWSLJCINNX-KEKNWZKVSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 542.64, ALogP 3.36, HBA 9, HBD 1, PSA 111.47, QED 0.45
Compound (SMILES): Cn1cnc(-c2cccnc2NCc2ccc(F)cc2O)c1
InChIKey: WGRBHYYGVXFACE-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 298.32, ALogP 2.94, HBA 5, HBD 2, PSA 62.97, QED 0.78
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCc4ccccc4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: IVSKZYYZRSARNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 6.48, HBA 4, HBD 1, PSA 59.81, QED 0.32
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn([C@@H](C)c4ccccc4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: XZWWEKACMFDCHL-LBPRGKRZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.38, ALogP 2.81, HBA 4, HBD 2, PSA 83.54, QED 0.54
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)ncnc4c3F)c12
InChIKey: IACCLGJZAPCQNN-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 482.95, ALogP 4.84, HBA 7, HBD 2, PSA 90.86, QED 0.42
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BLFAIXPYVCRLSD-IBSUAFAJSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K phosphorylation at Thr389 by AlphaLISA assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 930.23, ALogP 6.63, HBA 13, HBD 3, PSA 187.59, QED 0.14
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccccc5)cc34)C2)cc1
InChIKey: YBGJWKYWOKTFNI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.59, ALogP 4.07, HBA 7, HBD 1, PSA 75.94, QED 0.44
Compound (SMILES): COC(=O)c1ccc(-c2cc(F)cc([C@H]3N(C(=O)OC(C)(C)C)CC[C@]34C(=O)Nc3ccccc34)c2)cc1S(C)(=O)=O
InChIKey: BLSQGQUYHGMBDP-MXBOTTGLSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in HEK293T cells incubated for 20 hrs by luciferase reporter assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 594.66, ALogP 5.25, HBA 7, HBD 1, PSA 119.08, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1csc2c(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)nc12
InChIKey: UYVCHEQLYSGSNK-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 472.6, ALogP 3.09, HBA 10, HBD 1, PSA 102.24, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: SOMPBPFAUOADFJ-VTAUDTNQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 1457.81
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)CC(=O)N1CCN(C)C
InChIKey: JHPKNMBRADITKN-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.94, ALogP 4.23, HBA 4, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): Cn1nnc2ccc(NC(=O)Nc3cccc([N+](=O)[O-])c3)cc21
InChIKey: FWNGJGFKYYRQQC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (unknown origin)
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 312.29, ALogP 2.52, HBA 6, HBD 2, PSA 114.98, QED 0.57
Compound (SMILES): CCC(NC(=O)c1ccc(-c2cncc(Cl)c2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: JGAQMUMSCGYKBK-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 471.97, ALogP 3.98, HBA 6, HBD 2, PSA 113.94, QED 0.51
Compound (SMILES): CCCCCCc1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: MJFIRGFHXLNCSK-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 363.26, ALogP 1.92, HBA 0, HBD 0, PSA 0, QED 0.48
Compound (SMILES): CCn1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2-c2nnn[nH]2)n1
InChIKey: PWWDAQIFNSFOTB-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 > 2049 nM (pChEMBL 5.688000202178955)
Descriptors: MW 459.43, ALogP 3.83, HBA 7, HBD 2, PSA 114.37, QED 0.39
Compound (SMILES): O=C(NCc1cn2cc(CNCC3CC4(CCC4)C3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JRZWHEOFIJQSJC-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 = 76.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 456.55, ALogP 2.94, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): C=CC(C)(C)C(OC(=O)c1ccc(C)cc1)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O
InChIKey: UXWOVHHICRCGCL-UKOHILRMSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells assessed as increase in IP-1 accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 81.66 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.52, ALogP 5.05, HBA 8, HBD 2, PSA 109.94, QED 0.26
Compound (SMILES): C[C@H](C[C@H](Cc1ccccc1)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: PQTKJYVVNLOQQG-SHXZSPBBSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 498.7, ALogP 4.92, HBA 4, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): CCCS(=O)(=O)c1csc2c(N3CCOC[C@H]3C)nc(-n3c(NC)nc4ccccc43)nc12
InChIKey: UGUSHZIVHTZMNM-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 486.62, ALogP 3.48, HBA 10, HBD 1, PSA 102.24, QED 0.44
Compound (SMILES): Cc1cc(-c2cccc(NCc3ccc(Cl)c(Cl)c3)c2)ccc1C(=O)N[C@@H](C)C(=O)O
InChIKey: MKWHXHVFTPTNIH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of human S1P1 expressed in human HeLa cells incubated for 20 mins by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.36, ALogP 5.78, HBA 3, HBD 3, PSA 78.43, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2ccccc2)nc1
InChIKey: YQYMPQVLQNKOPC-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 443.49, ALogP 2.43, HBA 9, HBD 1, PSA 126.45, QED 0.34
Compound (SMILES): COc1cnc(Br)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCC[C@H](O)C2)s1
InChIKey: BQNQITCWQLOMJK-QWHCGFSZSA-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 520.41, ALogP 4.01, HBA 9, HBD 2, PSA 119.35, QED 0.47
Compound (SMILES): COc1ccc2c(C3=C(c4ccccc4F)C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: FKYWDWYPVHPBJU-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.47, ALogP 3.64, HBA 6, HBD 1, PSA 78.15, QED 0.44
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(CN2C[C@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIKey: FWVCCIREXASRFD-ATEJDMMGSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.66, ALogP 4.6, HBA 3, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): N#Cc1cc(F)cc([C@@H]2CCON2C(=O)C2CCN(c3cc(N)ncn3)CC2)c1
InChIKey: OSQCKQNYDMETRD-KRWDZBQOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1-375) incubated for 30 mins by ADP Glo enzymatic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.43, ALogP 2.19, HBA 7, HBD 1, PSA 108.37, QED 0.85
Compound (SMILES): COc1cc(C(=O)O)cc2c1nc(CN1CCN(c3cccc4c3O[C@@](C)(c3ccc(Cl)cn3)O4)[C@@H]3CC[C@@H]31)n2C[C@@H]1CCO1
InChIKey: HRMVILQRRSCXLX-XOPMFJROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 632.12, ALogP 5.08, HBA 10, HBD 1, PSA 111.41, QED 0.28
Compound (SMILES): Cn1ncc2c(NCC3CC3(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: QXPYYQQPTYTJEU-PYMCNQPYSA-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 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.41, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): N#CC(C#N)=Cc1cn(Cc2ccc(I)cc2)c2ccccc12
InChIKey: QMFFOURMHQBKKZ-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Competitive binding affinity to recombinant alpha-synuclein (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 409.23, ALogP 4.72, HBA 3, HBD 0, PSA 52.51, QED 0.46
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1cccc(C(N)=O)c1
InChIKey: LLURIYDBKUPAAA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 382.42, ALogP 3.42, HBA 4, HBD 1, PSA 79.53, QED 0.75
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5cccc(C(N)=O)c5)cn4)CC3)c2c1
InChIKey: KPXFDWXHHHMOAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT receptor (unknown origin)
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 479.59, ALogP 3.74, HBA 6, HBD 2, PSA 114.93, QED 0.37
Compound (SMILES): C[C@@H]1CN(c2ccc3ncc(-c4ccc5[nH]nc(C6CC6)c5c4)n3n2)C[C@H](C)O1
InChIKey: FVSYYBSPCCYMTR-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.48, ALogP 3.76, HBA 6, HBD 1, PSA 71.34, QED 0.58
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: NPJLFKUSWFFZLW-JOCHJYFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 561.09, ALogP 4.79, HBA 9, HBD 1, PSA 84.75, QED 0.35
Compound (SMILES): CCN1CCc2c(Cl)cccc21
InChIKey: KODBJCLHPJYTDC-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 181.67, ALogP 2.72, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): O=C(Cc1cccc(I)c1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: NGEALSDFFYSMRL-INIZCTEOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of [35S]GTPgammaS incorporation preincubated for 15 mins followed by [35S]GTPgammaS addition and measured after 60 min by liquid scintillation spectroscopic analysis
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 515.28, ALogP 3.34, HBA 4, HBD 2, PSA 83.56, QED 0.47