lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc([S+]([O-])C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: VKUXXZUPTVIQFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 297.3, ALogP 1.83, HBA 4, HBD 1, PSA 67.54, QED 0.84
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3cccc(F)c3)c(NCc3ccc(F)cn3)nc21
InChIKey: FSZLRNUCEPUNJQ-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.68, HBA 7, HBD 1, PSA 77.63, QED 0.53
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)c2cc1NC(=O)CCC(C)C
InChIKey: RPAPQWOFQZCVSD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 711.6 nM (pChEMBL 6.150000095367432)
Descriptors: MW 562.62, ALogP 7.05, HBA 6, HBD 2, PSA 102.44, QED 0.19
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCOC)c2n1
InChIKey: RVGSGTCZRXFSGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.97, ALogP 4.95, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Noncompetitive inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux by measuring increase in EC50 pretreated with compound for 10 mins followed by epibatidine addition and measured for 90 secs by FLIPR assay (Rvb = 320 nM)
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C(NOCc1coc(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: WLHWPJVXSTUVAA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.34, ALogP 4.27, HBA 7, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): O=C(N[C@H](B(O)O)C1CCC1)c1cn(C2CCCCC2)nn1
InChIKey: MXTQFBLDIGRFCF-ZDUSSCGKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 4947 nM (pChEMBL 5.309999942779541)
Descriptors: MW 306.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: CJVVXRNKGDZSSX-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 N549H mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 487.56, ALogP 2.08, HBA 8, HBD 2, PSA 120.3, QED 0.39
Compound (SMILES): CC(C)OC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: NCEGDBCIMMJRGC-BJKOFHAPSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated HSIII from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells by competitive AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 444.02, ALogP 4.44, HBA 5, HBD 0, PSA 37.83, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)[C@@H](N)CCCN)CN2C1=O
InChIKey: HOWXKXAJVJPQOI-IOUMIPPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1220.45
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IFYDLGWWJSLENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase VII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.89, ALogP 2.32, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3F)c(=O)oc2c1
InChIKey: MZFAQSYLCWEJNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 392.36, ALogP 1.84, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: IWLMYDRUZFJVAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 427.5, ALogP 0.79, HBA 6, HBD 3, PSA 146.87, QED 0.54
Compound (SMILES): CCc1ccc(-c2c[nH]c3ccnc(Nc4ccc(Oc5ccnc6cc(OCC(C)(C)O)ccc56)c(F)c4)c3c2=O)cc1
InChIKey: OPBXCUWAHPDQBE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 590.66, ALogP 7.53, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: XMLPCBKZIXENAI-PMERELPUSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 557.65, ALogP 4.35, HBA 6, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(N(C)CC4CCOCC4)ncnc3[nH]2)c1
InChIKey: ITRINOPDXUGKID-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 393.49, ALogP 3.84, HBA 5, HBD 2, PSA 83.14, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SHYSXDCSVPDJHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 568.47, ALogP 2.98, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: ZFZJIPVEQXFDIS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 4.21, HBA 4, HBD 2, PSA 83.81, QED 0.53
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)N(CCC)CCC)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UDIAMBWWCWFAJW-FRUOZZIISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1288.61
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(N)=O)cc2)NC1=O
InChIKey: BMWAPAOOUQKFBV-CKWFMCAISA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 645.85, ALogP 4.02, HBA 5, HBD 5, PSA 159.49, QED 0.17
Compound (SMILES): Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C
InChIKey: CIRVXAQNXXIGHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810A mutant (unknown origin)
Measurement: IC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 574.61, ALogP 4.04, HBA 8, HBD 2, PSA 113.16, QED 0.35
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(C(N)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: DORALURFEKTKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): CCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3F)cccc2cc1OC
InChIKey: SJTVMLGPSFQJED-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal GST tagged human recombinant c-Met (956 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 569.66, ALogP 8.2, HBA 6, HBD 2, PSA 89.55, QED 0.19
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(OCCN5CCOCC5)cc4)cc3c2)cs1
InChIKey: RPSDSRWLDFBBAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of NanoLuc fused ULK1 (unknown origin) transfected in NCI-H2030 cells incubated for 2 hrs by tracer K10 based NanoBRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 530.57, ALogP 4.96, HBA 6, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(C(N)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: SCZGAWVLISCZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6cccc(C)c6)c(=O)c45)cc3F)c2cc1OC
InChIKey: YMXFKJMRDGGNKM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR-2 (unknown origin)
Measurement: IC50 = 359.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): CCCCC(NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-FFRGYVARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1235.42
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCc4cc(OCCCN5CCC[C@H]5C)ccc4[C@H]3CC[C@]2(C)NC1=O
InChIKey: BHCLHZPYPBHNEC-KYCYSIEPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells incubated for 7 to 10 mins by automated whole-cell patch clamp recordings
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.63, ALogP 4.91, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2-c2ccc(Cl)c(Cl)c2)Nc2cccc1c2
InChIKey: RQUNCFCQZMOTHV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of full length GAK (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 450.35, ALogP 4.29, HBA 6, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(O)c2)c(Cl)cc1Cl
InChIKey: ICISNUSOAPGDIO-CNHKJKLMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 389.22, ALogP 2.54, HBA 6, HBD 2, PSA 119.05, QED 0.47
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Eurofins KinomeScan follow up (BIKE)
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: NHAPWPPEOWADFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant CA4 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 224.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 450.9, ALogP 2.14, HBA 6, HBD 2, PSA 128.7, QED 0.53
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(N)cc3)cc12
InChIKey: YZNYMUFQGMXBOX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.43, ALogP 3.07, HBA 5, HBD 2, PSA 80.06, QED 0.72
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: ROMPDAQFKLKMHH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate incubated for 1 hr in presence of 25 mM of ATP by LANCE Ultra based TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 326.44, ALogP 3.78, HBA 4, HBD 1, PSA 54.04, QED 0.93
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)c1c[nH]c2ccccc12)C(=O)NCc1ccc(F)cc1F
InChIKey: KEOLHYJJDQTHTQ-HJPURHCSSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteosome beta5c subunit using Ac-WLA-AMC as substrate by microplate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 541.6, ALogP 2.92, HBA 4, HBD 5, PSA 132.19, QED 0.27
Compound (SMILES): Cl.O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PYWWOIUJVDWUNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]Naloxone from MOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 13.79 nM (pChEMBL 7.860000133514404)
Descriptors: MW 384.52, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal GST-tagged human CDK4 (4 to 303 residues)/N-terminal GST-tagged human Cyclin D1 (4 to 295 residues) expressed in Sf9 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: GAYZGPGTYYBZNE-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.62, ALogP 4.73, HBA 5, HBD 1, PSA 51.71, QED 0.5
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2[C@@H](c3ccccc3)CC[C@H](C)[C@H]2C)c1
InChIKey: NSOOLGNLWQNCKX-FRQCXROJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human HAP1 cells harboring wild type MTAP incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.45, ALogP 3.72, HBA 3, HBD 1, PSA 62.3, QED 0.84
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: RORGVUSRKHDNMA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 608.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 683.84, ALogP 5.4, HBA 10, HBD 2, PSA 140.45, QED 0.21
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CC3CCCCC3)CN2C1=O
InChIKey: RUDWSQPLBXOLBE-WEROJUEWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1230.48
Compound (SMILES): O=c1cc(O)cc(-c2ccc(CCC3CC3)cc2)[nH]1
InChIKey: YAGUNJMFTKAFQZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 255.32, ALogP 3.09, HBA 2, HBD 2, PSA 53.09, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(Cl)cc(=O)oc3c2)cc1
InChIKey: LKVQTROTCQCDLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.79, ALogP 2.67, HBA 5, HBD 1, PSA 99.6, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ACYPVNAKQMJPHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 553.66, ALogP 3.42, HBA 6, HBD 3, PSA 146.87, QED 0.26
Compound (SMILES): Cc1c(NC(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LISIJHJQXVOPKS-VEILYXNESA-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 736.81, ALogP 2.83, HBA 9, HBD 4, PSA 167.26, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)cc(F)c2)n1
InChIKey: COXSWEZHBTXILY-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TRKC (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): O=C(CS(=O)(=O)c1ccccc1)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: FPYQJYHTSZHIHG-NSOVKSMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity to recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate assessed as inhibition constant for slowly reversible binding by fluorescence based assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 599.75, ALogP 3.11, HBA 7, HBD 2, PSA 131.11, QED 0.36
Compound (SMILES): CCN(CC)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: LOPXXAZRNQYWGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 130.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 416.5, ALogP 2.86, HBA 6, HBD 1, PSA 102.84, QED 0.57
Compound (SMILES): C[C@H]1CN(C2CCN(c3cncnc3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MWUSAFUBXYYBBI-JXFKEZNVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG incubated for 2 to 6 hrs by fluorescence polarization assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 386.93, ALogP 3.43, HBA 5, HBD 0, PSA 41.49, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-OIBREABGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of [35S]GTPgammaS binding preincubated for 10 mins followed by [35S]GTPgammaS binding and measured after 60 mins by TopCount NXT analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: DVBHEDLDLJERFO-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.67, ALogP 2.85, HBA 10, HBD 2, PSA 113.75, QED 0.54
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)n1
InChIKey: VTCUGFUAVVCXGB-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.34, ALogP 3.57, HBA 4, HBD 2, PSA 74.15, QED 0.65
Compound (SMILES): O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: XUITYKYHMPZXTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.8, ALogP 2.31, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Cl)c1
InChIKey: RHNIXLVLFLGTRQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: MLQCCTAVKREBAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.47, ALogP 1.43, HBA 7, HBD 2, PSA 114.87, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: QPAJCWKXQKBAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 569.11, ALogP 5.89, HBA 8, HBD 3, PSA 118.95, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KOFYJSNVWOPKLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 572.58, ALogP 3.25, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: BOLOJKBDIBQVEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PTZAUMRAQORXBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 403.41, ALogP 2.2, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in RSV-L + P complex (expressed from insect cells) using SPA primer extensions enzymatic assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RPXIWRKRGGGCJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 361.38, ALogP 1.51, HBA 6, HBD 2, PSA 119.83, QED 0.66
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCNCC1CC1.Cl
InChIKey: RYQKAPFUXJGJMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 335.39, ALogP 3.86, HBA 4, HBD 1, PSA 30.49, QED 0.58
Compound (SMILES): CCCCc1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: PUYAAOXZWIFPCK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 271.36, ALogP 3.21, HBA 2, HBD 2, PSA 53.09, QED 0.85
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 0.5754 nM (pChEMBL 9.239999771118164)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): CC(C)c1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1
InChIKey: YLBMEHIGBOOPTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.58, ALogP 3.22, HBA 8, HBD 3, PSA 159.06, QED 0.34
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: PJXUSYTTXOHBGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.4, ALogP 1.38, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-OMVKVPQQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1215.43
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCCCS3(=O)=O)c1)O2
InChIKey: WTIUFKDXWDUKHL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: Assays are performed in 96-well format in a final volume of 60 μL/well, containing 100 mM potassium phosphate, pH 7.4, 1% (v/v) DMSO, and additionally, 2 μM of corticosterone and 50 units of CYP11B2 activity. Reactions are started by the addition of NADPH to 1 mM and allowed to proceed for 90 minutes at 37° C. Reactions are terminated by the addition of 60 μL of MeCN containing an internal standard for mass spectrometry. One hundred microliters are then transferred to a glass filter plate and centrifuged at 570×g for 5 minutes and the filtrate is collected. Reaction product aldosterone is quantified by mass spectrometry. To determine the assay blank value (0% activity), NADPH is omitted from some reactions.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 385.45, ALogP 2.39, HBA 6, HBD 0, PSA 92.52, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: QZZNXYJRXBGWEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3R endogenously expressed in NCI-H1792 cells coexpressing hA1R, hA2AR and hA2BR assessed as effect on N6-cyclopentyladenosine inhibited forskolin-mediated cAMP production at 10 uM incubated for 30 mins by LANCE cAMP assay (Rvb = 6.51 +/- 0.63 No_unit)
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: LIEJESRUBXTDPG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 507.91, ALogP 3.5, HBA 7, HBD 2, PSA 114.69, QED 0.41
Compound (SMILES): Nc1ncc(-c2ncccc2C(F)(F)F)nc1C(=O)Nc1cccnc1N1CCC(N)CC1
InChIKey: PACFXFSASUOOLC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.45, ALogP 2.71, HBA 8, HBD 3, PSA 135.94, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: GIEVQQNUOQCQQT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells nuclear extract using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 497.51, ALogP 2.53, HBA 7, HBD 4, PSA 150.7, QED 0.3
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 2442 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIKey: QXOHVSCKKYMLSW-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 497.55, ALogP 2.64, HBA 9, HBD 1, PSA 107.99, QED 0.42
Compound (SMILES): CCCCOc1ccc(-c2cc(O)cc(=O)[nH]2)cc1
InChIKey: OVDISYHIXMYQTL-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293T cells expressing beta-arrestin 2-nanoluciferase incubated for 5 mins by beta-arrestin recruitment based BRET assay
Measurement: EC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 259.31, ALogP 2.93, HBA 3, HBD 2, PSA 62.32, QED 0.81
Compound (SMILES): Cl.O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MKKAYRKIIKMNAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [35S]GTP-gammaS from MOR (unknown origin) expressed in CHO cell membrane incubated for 1.5 hrs by scintillation counter method
Measurement: EC50 = 12.85 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: GSZLBBQYAQRWAD-CQSZACIVSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 443.47, ALogP 4.55, HBA 5, HBD 1, PSA 61.36, QED 0.63
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccccc3)CN2C1=O
InChIKey: LNVJOUMPGCMIDQ-CUFGKRLASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1210.41
Compound (SMILES): CCN(CC)CCCCNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YVLOMOSHXWTJSE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.4, ALogP 3.61, HBA 5, HBD 1, PSA 71.26, QED 0.67
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)nc2)[nH]1
InChIKey: IDKUBICTJRDGIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]140 from GPR84 (unknown origin) expressed in Flp-In-T-REx-293 cells transfected with GalphaI incubated for 1 hr by liquid scintillation spectrometry analysis
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 280.28, ALogP 2.93, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): CC(O)CN1CCC(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GXRGIPXWUAHXNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 cells preincubated for 30 mins followed by [3H]dopamine addition and measured after 5 mins by beta scintillation counting analysis
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 421.55, ALogP 4.29, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): C[C@@H]1CN(C)CC[C@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-LEVQAPRMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells incubated for 30 mins by FluxOR dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): O=C(NOCCN1CCCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YZRZYFOOSSKPAR-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 384.36, ALogP 2.9, HBA 6, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)ccc2F)n1
InChIKey: LZFGLNXIDZGIEG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of wild type TRKC (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCN(C)CC1)CCCCCOc1ccccc1CN3
InChIKey: AWLUUDKTCDEPGP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length recombinant N-terminal GST-tagged human CDK9 (1 to 372 residues)/His-tagged cyclinT1 (1 to 726 residues) expressed in baculovirus expression system using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 477.66, ALogP 4.57, HBA 8, HBD 1, PSA 70.82, QED 0.59
Compound (SMILES): COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-c2ccc3c(-c4ncc[nH]4)ncn3c2)c1F
InChIKey: JVXMCRWYDRLMDG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Activation of PERK in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by tunicamycin addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 516.92, ALogP 4.53, HBA 7, HBD 2, PSA 114.27, QED 0.34
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IFUSMVHVOXXITJ-AMNGUUIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Agonist activity at rat DOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 447.8 nM (pChEMBL 6.349999904632568)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): O=Cc1c[nH]c2cc3cnccc3cc12
InChIKey: PTDBRIWRJGOEOL-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected Sf9 cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 196.21, ALogP 2.53, HBA 2, HBD 1, PSA 45.75, QED 0.61
Compound (SMILES): C[C@@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-LBPRGKRZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: JMGHVRJQMLUCCL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 522.01, ALogP 2.74, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me2 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of SAM by fluorescence anisotropy
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIKey: KYQAMWKZYANUDF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of full length FGFR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: IRKXKBMGTVDZAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using poly[Glu:Tyr] (4:1) as substrate in presence of ATP by hotspot assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 506.73, ALogP 6.32, HBA 8, HBD 1, PSA 112.3, QED 0.18
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)cc1
InChIKey: DNCFZZMZPIPXGA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.37, ALogP 3.75, HBA 5, HBD 1, PSA 71.26, QED 0.72
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: DMZLLOGVBCGIFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 388.47, ALogP 0.75, HBA 4, HBD 4, PSA 127.31, QED 0.57
Compound (SMILES): CN(C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1)c1ccccc1
InChIKey: BNCAIJCEXIDURW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 71800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.3, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.72