lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1
InChIKey: CXYVLCAFIXGFEI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 245.25, ALogP 3, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Nc1c(-c2c(F)ccc3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: FXJVEFZLSFKVLJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc([N+](=O)[O-])c4C3=O)o2)c(Cl)c1
InChIKey: QFKJIIDNPJUCAW-NTEUORMPSA-N
Target: Receptor-type tyrosine-protein phosphatase O (SINGLE PROTEIN), Homo sapiens
UniProt: Q16827
Assay: Inhibition of PTPRO (unknown origin)
Measurement: IC50 = 14330 nM (pChEMBL 4.840000152587891)
Descriptors: MW 423.76, ALogP 4.67, HBA 6, HBD 1, PSA 127.72, QED 0.28
Compound (SMILES): CCNCc1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OCC)cc3Cl)c2=O)c1
InChIKey: MSSZYCLBNJHQBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Nanoluc-GSK2beta (unknown origin) expressed in HEK293 cells measured after overnight incubation by NanoBRET- cellular assay
Measurement: IC50 = 259.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 477.35, ALogP 3.28, HBA 8, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2C)NC(=O)CCC3)n1
InChIKey: UOCIFROHZWUARW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.49, ALogP 3.28, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Activation of TCPTP (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1=C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: ICGPTSCLRPRQAC-UXHICEINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.6, ALogP 2.98, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: CFCSMBSQNKYKLU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 600.63, ALogP 1.73, HBA 10, HBD 4, PSA 170.27, QED 0.1
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1
InChIKey: KGZXGBORAXZYSS-DHDCSXOGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 36550 nM (pChEMBL 4.440000057220459)
Descriptors: MW 383.45, ALogP 4.11, HBA 7, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)ccn2)cn1)NO
InChIKey: RJTKRDKFRKYRMG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 520.63, ALogP 5.65, HBA 7, HBD 4, PSA 130.4, QED 0.14
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Lineweaver-Burk plot analysis
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(N)c3)c2cc1OC
InChIKey: LCUAIMRNDLFTPL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.71
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4c(c2)CCO4)CCO3)cc1
InChIKey: FYFPBKKKAZVBBM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 363.5, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCCC4)cc3)ccnc2n1
InChIKey: YNMIMTFCLILUKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 379.42, ALogP 3.75, HBA 6, HBD 2, PSA 93.57, QED 0.52
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: WGKOBLQDRIYREJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.63, ALogP 2.5, HBA 9, HBD 4, PSA 161.04, QED 0.11
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(-c2nnn[nH]2)c1
InChIKey: SINDOOSTAWZWEZ-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 489.34, ALogP 4.23, HBA 6, HBD 3, PSA 129.73, QED 0.37
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCC(C)CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Cl)cccc64)C5(C)C)CC3)no2)C(C)C)cc1
InChIKey: UTANYUPQFUXOTC-NEONDBIBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 932.59, ALogP 8.57, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)cc1
InChIKey: CMFRPDNQUOMKGN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 528.61, ALogP 6.15, HBA 7, HBD 4, PSA 130.4, QED 0.1
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(S(C)(=O)=O)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: UEBUDINPMNZPRX-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.61, ALogP 3.68, HBA 10, HBD 2, PSA 157.44, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3cccc(Cl)c3)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: XOFYEYSLWLHPEO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 572.54, ALogP 6.82, HBA 5, HBD 1, PSA 79.37, QED 0.28
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)Cc4ccc(C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: BAUCPKHWPHFBEP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 645.14, ALogP 5.34, HBA 7, HBD 5, PSA 140.03, QED 0.1
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: UCCDXWQTRWUBPW-BQNIOCEISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 787.05, ALogP 3.37, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): Fc1cc(F)c(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1F
InChIKey: YKGQINZZUDLXCH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 19940 nM (pChEMBL 4.699999809265137)
Descriptors: MW 498.94, ALogP 5.71, HBA 5, HBD 0, PSA 45.4, QED 0.32
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: RURRVXKJQUSIDS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 558.52, ALogP 5.67, HBA 7, HBD 2, PSA 124.5, QED 0.25
Compound (SMILES): O=C(O)COc1cccccc1=O
InChIKey: FCGVNRIZMBBVFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 180.16, ALogP 0.51, HBA 3, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nc2ccccc2s1
InChIKey: NJTXRMNNSUDISW-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.5, ALogP 4.45, HBA 6, HBD 2, PSA 95.16, QED 0.46
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(-c3ccccn3)cc2[nH]c1=O
InChIKey: LMWWTSXNKYWNDU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.36, ALogP 3.25, HBA 5, HBD 3, PSA 113.34, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4cccc(O)c4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: KJPTTYYGYCVLFE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of GST-tagged EGFR L858R/T790M mutant cytoplasmic domain (669 to 1210 residues) (unknown origin) assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 737.84, ALogP 7.85, HBA 9, HBD 5, PSA 161.57, QED 0.06
Compound (SMILES): Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl
InChIKey: DRUXADDGGKWTSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 395.85, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccccc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: GKJAZRMOEZNXRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 484.56, ALogP 2.07, HBA 6, HBD 3, PSA 152.66, QED 0.49
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3ccccc13)CCCC(=O)N2
InChIKey: SPSRFOKSULOOSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR 19del/T790M/C797S mutant (668 to end residues) extracted from Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 144.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.62, ALogP 4.58, HBA 8, HBD 2, PSA 87.55, QED 0.42
Compound (SMILES): COc1ccc2c(Oc3ccc(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc3)ccnc2n1
InChIKey: PEGZDBDJGHOIAP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.57, ALogP 6.25, HBA 11, HBD 0, PSA 132.37, QED 0.15
Compound (SMILES): CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: NUGADCXVLJGFRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 547.62, ALogP 5.95, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): C[C@@H](n1cc(-c2cncc(N(C)C)c2)nn1)n1ccc(N2CCC[C@@H](NCC3CC3)C2)cc1=O
InChIKey: SIMGHJKPZKGPGZ-WIYYLYMNSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.6, ALogP 2.6, HBA 9, HBD 1, PSA 84.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccc(Cl)cc2)c2ccccc21
InChIKey: JLKDPYRKWSTGAC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 418.88, ALogP 5.14, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): CCCN(Cc1cc(C(=O)O)c(C)o1)C(=O)C1=Cc2cc(OCC)ccc2OC1
InChIKey: VREJTKUPYPZANC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.44, ALogP 3.9, HBA 5, HBD 1, PSA 89.21, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)[C@@H]1CCOC1
InChIKey: BIPFUWHZKMSQOU-LYZPNAKBSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 516.57, ALogP 4.73, HBA 4, HBD 4, PSA 112.32, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1ccccc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: KCGSJYWHUZKLLO-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 454.86, ALogP 5.41, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2ccnc(Nc3ccc(C4CCN(C)CC4)cc3)n2)c(OC)c1
InChIKey: BQAMAVDXNHUKAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Inhibition of recombinant human SIK3 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 566.71, ALogP 7.03, HBA 7, HBD 2, PSA 91.85, QED 0.24
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: PEFMHTDZHDFYPM-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of polyhis-tagged recombinant human PTP1B (1 to 303 residues) extracted from Escherichia coli BL21 (DE3) pLysS using p-nitro-phenyl phosphate as substrate assessed as substrate hydrolysis by measuring p-nitrophenolate release by absorbance based analysis
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 392.44, ALogP 3.81, HBA 5, HBD 1, PSA 79.61, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: DONTYOQSOGRIOY-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 358.39, ALogP 4.89, HBA 4, HBD 0, PSA 44.76, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1F
InChIKey: XIXDEYAKLLLLLB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HOHVVJJNQXBCAU-XYPQWYOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Non-competitive inhibition of recombinant human DPP-4 assessed as constant Km with increased Vmax by Lineweaver-Burk plot analysis
Measurement: Ki = 12570 nM (pChEMBL 4.900000095367432)
Descriptors: MW 794.48, ALogP 4.71, HBA 12, HBD 2, PSA 164.27, QED 0.17
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3cc(-c4ccncc4)ccc3N)cc2)cc1
InChIKey: HARDBSVTIYODOA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 612.73, ALogP 5.61, HBA 6, HBD 3, PSA 120.66, QED 0.17
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: HSDJXTZRVUVXFO-KBKYJPHKSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 696.6 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.96, ALogP 4.32, HBA 5, HBD 2, PSA 101.62, QED 0.29
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RCXJIHSJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): S=C(SSc1ccccc1)N1CCCCC1
InChIKey: FULHZYNGIUYGTB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.46, ALogP 4.2, HBA 3, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIKey: SEFQVFHHLQCVHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 397.95, ALogP 5.08, HBA 4, HBD 1, PSA 49.74, QED 0.65
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)N1CCC[C@@H](c2ccccc2)C1
InChIKey: XJMPZQXGQKJTAV-SSEPRJSISA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 661.71, ALogP 5.67, HBA 5, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): c1ccc(CNC2CCOC3(CCN(Cc4ccccc4)CC3)C2)cc1
InChIKey: VNUOTGOUJALVLR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.51, ALogP 3.99, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): Fc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: OFFDVVUFEDFVOU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Binding affinity to N-terminal GST-tagged recombinant full-length human RIPK3 (1 to 518 residues) extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 401.45, ALogP 4.41, HBA 6, HBD 1, PSA 63.17, QED 0.55
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CCNCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: NTJUDWXGEKFUJL-QBHOUYDASA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to NanoLuc-fused CRBN (unknown origin) transfected in permeabilized HEK293 cells using NanoGlo as substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 771.3, ALogP 4.16, HBA 12, HBD 3, PSA 176.98, QED 0.13
Compound (SMILES): O=C(c1cnc(N2CCC(F)(F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: QHNFPMPDISELCV-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Binding affinity to human vanin-1 by surface plasmon resonance method
Measurement: Kd = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 357.43, ALogP 2.63, HBA 5, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: NPFISFWVBXMUAS-MXMCVKMKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 718.99, ALogP 2.31, HBA 7, HBD 6, PSA 152.71, QED 0.12
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(N(C)C)cc2)cnn1-c1ccccc1
InChIKey: JOSISWVZUZWBEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild-type EGFR by Kinase-Glo assay
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.52, ALogP 3.68, HBA 8, HBD 1, PSA 64.13, QED 0.41
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cn[nH]c5)cc5ncccc45)cn2)C3)cn1
InChIKey: VXPSJHZJGBRQIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET M918T mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 490.57, ALogP 3.95, HBA 8, HBD 1, PSA 95.95, QED 0.38
Compound (SMILES): O=c1ccc2ccc(OCc3ccc(F)nc3)cc2o1
InChIKey: MSFRPJSHLGSIJN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 1 to 42 (unknown origin) aggregation assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.54
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(NCCO)cc1)CC1CC1
InChIKey: RXSCURXNWIHEAV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to LIMK1 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 479.6, ALogP 3.94, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): COc1ccc(C2CCOC3(CCN(Cc4cccnc4)CC3)C2)cc1
InChIKey: ZIIDLENIRLBDTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 352.48, ALogP 4.02, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: DMNUGIDNJBMWAF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 443.53, ALogP 5.07, HBA 5, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CC4)cc3)ccn2)cn1)NO
InChIKey: RDDZIUQONLHGRC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 478.55, ALogP 4.48, HBA 7, HBD 4, PSA 130.4, QED 0.17
Compound (SMILES): O=C(Nc1nc(CN2CCOCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: ZGQCEFVKRZEGOX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor W741C mutant in human PC-3 cells transfected with ARR2PB-Luc by dual-luciferase reporter assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 404.88, ALogP 2.95, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(-c4nccs4)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DZWAKYMEAFALGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 546.63, ALogP 4.96, HBA 8, HBD 3, PSA 141.23, QED 0.26
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](CCN(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LIPXPWGLMWMAOF-HPUNYJORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.56
Compound (SMILES): CCCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: YSKVFYPQHMFGBC-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.55, ALogP 4.4, HBA 9, HBD 0, PSA 85.76, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: SERULMRLVCAUSP-DTYRKTEASA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas G12V mutant (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2186.55
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)c(F)c2)CC1
InChIKey: QKRGPWIHPOKZOP-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 650.64, ALogP 7.24, HBA 7, HBD 2, PSA 69.45, QED 0.21
Compound (SMILES): Oc1cccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c1
InChIKey: UCJZYWHWTZGEJM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 10 mins by spectrophotometry
Measurement: IC50 = 20260 nM (pChEMBL 4.690000057220459)
Descriptors: MW 460.97, ALogP 5, HBA 6, HBD 1, PSA 65.63, QED 0.44
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)Nc3cnn(C4CCNCC4)c3)c2)c1)NC1CCCC1
InChIKey: ZPIHQQSBGNQPQQ-UHFFFAOYSA-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 60 mins by PamQuinase assay
Measurement: IC50 = 12930 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.56, ALogP 3.31, HBA 7, HBD 4, PSA 117.9, QED 0.45
Compound (SMILES): CCc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: PKWGDLAGIYEUQZ-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 1108 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.43, ALogP 2.86, HBA 7, HBD 1, PSA 99.73, QED 0.72
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: JPETWSVDCFOFDQ-OPEKNORGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 2692 nM (pChEMBL 5.570000171661377)
Descriptors: MW 522.97, ALogP 4.09, HBA 7, HBD 2, PSA 144.76, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: YXSGODPRGHCJAX-OGICNVKRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 729, ALogP 2.23, HBA 7, HBD 7, PSA 163.71, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)/C(=C1/S/C(=N\c3ccc(S(N)(=O)=O)cc3)N(C3CC3)C1=O)C(=O)N2
InChIKey: RJUMROMRLFSECM-JYOMAFKJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human Carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 454.53, ALogP 2.73, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: FPYXIGIJSIVTLH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 in PARP1 knockout human A549 cells preincubated with compound for 1 hr followed by H2O2 addition and measured after 5 mins by selective targeting PARylation inhibition assay
Measurement: IC50 = 5193 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.44, ALogP 3.04, HBA 5, HBD 1, PSA 85.67, QED 0.76
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN2CCN(C)CC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: JSUNXOYZTNBLOP-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 588.67, ALogP 4.31, HBA 11, HBD 2, PSA 139.43, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1
InChIKey: VRYLPWMUSYAJDF-JOCHJYFZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 578.74, ALogP 4.21, HBA 11, HBD 2, PSA 119.84, QED 0.4
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3ccccn3)cs2)c1
InChIKey: OMLBTVVHCSHNRO-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 1.18, HBA 8, HBD 2, PSA 123.05, QED 0.63
Compound (SMILES): N[C@H](CNC(=O)c1cc2c(Cl)ccc(Cl)c2[nH]1)C(=O)O
InChIKey: QUGRMDMKVCQLLE-MRVPVSSYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Agonist activity at GluN1/GluN2D (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 316.14, ALogP 1.62, HBA 3, HBD 4, PSA 108.21, QED 0.69
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCCC2
InChIKey: XKQXOCMFPFXECP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 580.71, ALogP 6.02, HBA 9, HBD 2, PSA 91.85, QED 0.34
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ncc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: HMYSRDGGEYJQDT-OAHLLOKOSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.76, ALogP 3.33, HBA 7, HBD 1, PSA 85.83, QED 0.6
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(N3CCCC3=O)cc2)n1
InChIKey: HXWDZUASCXNLID-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 371.46, ALogP 2.82, HBA 5, HBD 1, PSA 83.13, QED 0.46
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1CC
InChIKey: CYESXOYMHZUAMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.48, ALogP 3.06, HBA 5, HBD 2, PSA 72.08, QED 0.69
Compound (SMILES): CC(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CQWHERMCSQBLSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 463.49, ALogP 3.02, HBA 6, HBD 0, PSA 117.9, QED 0.23
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: UUGZSDNEBRMKAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Irreversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 721.84, ALogP 8.15, HBA 8, HBD 4, PSA 141.34, QED 0.07
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GFSSNWKIMMHRSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 599.65, ALogP 4.86, HBA 10, HBD 3, PSA 120.95, QED 0.34
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIKey: UPNMPXFYMWBVBA-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Cl
InChIKey: HCGYCNIPLCJESJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 538.06, ALogP 5.22, HBA 8, HBD 0, PSA 72.2, QED 0.29
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)F)n3)cs2)c1
InChIKey: AJBVLGQRLSDFQC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 471.47, ALogP 1.78, HBA 9, HBD 2, PSA 132.28, QED 0.51
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human KIT V559D/T670I mutant by biochemical kinase binding assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: HADAYYBCRULGHS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 461.53, ALogP 1.72, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIKey: JLCNNUYXZWOJIW-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 327.63, ALogP 5.06, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LXVGNNPOKSWREL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: MMBIMPICMSSTDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 2.78, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11