lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(C4=CCNCC4)cc3c2)cs1
InChIKey: QVUSZFPKPHMMJF-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCN)c2n1
InChIKey: GRHLTGBIOGHCBP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.9, ALogP 3.48, HBA 7, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): CCn1cc(-c2ccc(C)cc2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: HQVWTQMEFOONTI-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 604.68, ALogP 7.76, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): O=C(C1CC1)N1CCC[C@@H](Nc2nccc(-n3c(-c4ccc5c(c4)OCCO5)nc4cc(O)c(O)cc43)n2)C1
InChIKey: IGZDNHCOKONAHO-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 528.57, ALogP 3.48, HBA 10, HBD 3, PSA 134.86, QED 0.33
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: OILJEFBGJRVZNC-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 = 824.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 560.63, ALogP 6.67, HBA 7, HBD 2, PSA 111.67, QED 0.19
Compound (SMILES): O=C1[C@H](c2ccc(F)cc2)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: OCLXYEAGJPJYDU-CLJLJLNGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using arachidonic acid as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 15 mins by mass spectrometry analysis
Measurement: IC50 = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 513.53, ALogP 4.1, HBA 7, HBD 0, PSA 89.79, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CNC2)c(OC(F)F)n1
InChIKey: FPSBJDJNQIVNIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate in presence of NADPH-regenerating system by LC-MS/MS analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 375.42, ALogP 3.59, HBA 4, HBD 2, PSA 63.25, QED 0.81
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1cc(F)cc(F)c1)NC2(C)C
InChIKey: FUJCLFTZQQVDRV-WQVCFCJDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 277.36, ALogP 4.36, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1
InChIKey: FJDNVBRFENJLBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 551.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 520.39, ALogP 2.86, HBA 8, HBD 3, PSA 159.06, QED 0.33
Compound (SMILES): CCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: FYOWFOVXGJCIFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant in human A-375 cells assessed as reduction in ERK phosphorylation
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 424.89, ALogP 3.54, HBA 6, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): O=C(CO)N1CCC2(CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccnc(C(F)(F)F)c5)c4c3C2)C1
InChIKey: FWENCTJTILIUOZ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA activated human THP1-Dual cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.33, ALogP 5.26, HBA 3, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): O=c1cc(-c2cn(Cc3ccccc3)c3ccccc23)oc2cc(O)cc(O)c12
InChIKey: BMIWEBKOGMVKTC-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATXgamma using LPC18:1 as substrate measured every 60 sec for 50 mins by choline release assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.4, ALogP 4.87, HBA 5, HBD 2, PSA 75.6, QED 0.47
Compound (SMILES): NC(=O)CCCSc1nnc(-c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)[nH]1
InChIKey: VKWLZZPUWHEION-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) transfected in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by Envision multiplate reader analysis
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 705.26, ALogP 6.11, HBA 10, HBD 2, PSA 137.07, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(=O)ccoc3c2)cc1
InChIKey: MBVWGVDBVATASW-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 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 331.35, ALogP 2.02, HBA 5, HBD 1, PSA 99.6, QED 0.79
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CSP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: KIKHKGXARZRHDR-DQNSRKNCSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 2'-Fluo-AHC-c-di-GMP from wildtype human STING expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: IC50 = 18570 nM (pChEMBL 4.730000019073486)
Descriptors: MW 690.49, ALogP -1.62, HBA 20, HBD 7, PSA 320.42, QED 0.12
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5(C#N)CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: ODJYOEFFPIQYEF-ZWKOTPCHSA-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 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 530.56, ALogP 1.9, HBA 9, HBD 2, PSA 144.09, QED 0.35
Compound (SMILES): Cc1ccc(-c2snnc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: QYHRZIQZKYOZPD-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 326.42, ALogP 4.72, HBA 5, HBD 2, PSA 66.24, QED 0.73
Compound (SMILES): COC(=O)[C@H](CO)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: QXWVBDLDSADHIQ-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 350.39, ALogP 2.04, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccccc2)NC1=O
InChIKey: BMPMBSZKERPZRX-UUDUCULLSA-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 602.82, ALogP 4.92, HBA 4, HBD 4, PSA 116.4, QED 0.22
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CCCN3C(=O)CC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N23)[C@H](O)O1
InChIKey: ORBZCGMLHAHSPL-WWMOSFEBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of caspase-8 (unknown origin) by fluorescence based analysis
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 495.49, ALogP -0.39, HBA 8, HBD 3, PSA 158.24, QED 0.48
Compound (SMILES): N#Cc1ccccc1/C=N/OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: GODKSMIAYMONRS-DNTJNYDQSA-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 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.23, ALogP 2.7, HBA 6, HBD 1, PSA 122.61, QED 0.48
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1
InChIKey: CHCRNUSFDLTSCW-INIZCTEOSA-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 = 164.8 nM (pChEMBL 6.78000020980835)
Descriptors: MW 431.5, ALogP 1.58, HBA 7, HBD 2, PSA 111.07, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CCl)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QSFWINATQNXDQX-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 373.82, ALogP 0.74, HBA 5, HBD 3, PSA 127.59, QED 0.52
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(Br)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: HPOOZLXEYDPHFI-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 = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 641.5, ALogP 7.73, HBA 7, HBD 3, PSA 109.36, QED 0.16
Compound (SMILES): COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: KSQGUTYIJILXDH-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 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 676.75, ALogP 6.64, HBA 9, HBD 3, PSA 158.42, QED 0.09
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(S(C)(=O)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: AEXDPZXFHZHUDZ-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 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 481.97, ALogP 3.72, HBA 9, HBD 1, PSA 121.58, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: NZWODLBLFAENKV-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 = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.53, ALogP 0.83, HBA 6, HBD 3, PSA 146.87, QED 0.49
Compound (SMILES): CC(C)(CCCS(C)(=O)=O)S(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: NLCWOMSDAXNPFI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 422.53, ALogP 2.47, HBA 8, HBD 1, PSA 129.88, QED 0.69
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: JGROXKKMPXLGHO-QYDYLWNGSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Mixed inhibition of recombinant human Matriptase using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 716.93, ALogP 4.11, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3cnnc3C2)c2nc(C)c(C)nc21
InChIKey: HBFAMJVFJXTAOQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 3615 nM (pChEMBL 5.440000057220459)
Descriptors: MW 432.49, ALogP 2.19, HBA 9, HBD 2, PSA 127.98, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3ccccc3C(F)(F)F)c3ccccc23)cc1
InChIKey: ITGRYFRJMJBLPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.35, ALogP 5.11, HBA 4, HBD 1, PSA 72.19, QED 0.51
Compound (SMILES): Nc1nc2c(ncn2[C@H]2C[C@H](COCCP(=O)(O)O)N(C(=O)CCP(=O)(O)O)C2)c(=O)[nH]1
InChIKey: APDUDHYPFAMPGN-VHSXEESVSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHQ9
Assay: Inhibition of Mycobacterium tuberculosis HGPRT by spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 494.34, ALogP -1.39, HBA 9, HBD 6, PSA 234.19, QED 0.17
Compound (SMILES): Cl.O=C(Cc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KFALWJRSZDUZMB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 4202 nM (pChEMBL 5.380000114440918)
Descriptors: MW 398.55, ALogP 4.97, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCNCC1)CCCCCOc1cc(S(C)(=O)=O)ccc1CN3
InChIKey: UAFDMWGGQQODTL-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human His-tagged CDK7/cyclin H/MNAT1 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 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 541.72, ALogP 3.63, HBA 10, HBD 2, PSA 113.75, QED 0.51
Compound (SMILES): CCn1cc(-c2cccc(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: VRDGZPOCAQZKMY-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 604.68, ALogP 7.76, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): O=C(NO)c1cccc(-n2cc(CSc3ccccc3)nn2)c1
InChIKey: OFSHXPSPXVRDMH-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) assessed as release of fluorogenic AMC pre-incubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 2.68, HBA 6, HBD 2, PSA 80.04, QED 0.43
Compound (SMILES): O=C(NC1COC1)c1cc(-n2ncc3cc(Nc4c(F)cccc4Cl)cnc32)cs1
InChIKey: RXDOUBRAWQLAGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by discoverX kinomescan assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 443.89, ALogP 4.15, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(O)c2C#N)cc1OC
InChIKey: UAQVLUUSXPLBBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 96.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 501.55, ALogP 2.12, HBA 10, HBD 3, PSA 177.52, QED 0.31
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)ncnc3c2)CC1
InChIKey: ZJFBRVTUAWNZFO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 485.54, ALogP 4.87, HBA 6, HBD 2, PSA 72.97, QED 0.37
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: VSFPWOYQHAARGK-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.4, ALogP 5.39, HBA 3, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1cccc(N(C)c2cc(Cl)nc(OCCC(=O)O)n2)c1
InChIKey: KZEZHWVXTWHGQC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 321.76, ALogP 3.06, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CN(CCc1ccsc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: LTYPAYZWLRWYFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.55, ALogP 4.6, HBA 6, HBD 1, PSA 62.91, QED 0.39
Compound (SMILES): CC(C)c1nn(CC(=O)N[C@@H]2CCCNC2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: QYXCDWUFTWOXCV-LLVKDONJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 407.93, ALogP 2.36, HBA 7, HBD 2, PSA 80.43, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@H]1[C@@H]3[C@@H]4C[C@@H]4C(=O)N[C@@]3(C)CC[C@H]21
InChIKey: GMZSFMNVRDBWHF-MUYHPRKDSA-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 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 422.61, ALogP 4.52, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCC[C@H](O)COc2ccccc2CN3)CCNCC1
InChIKey: ODTNVBQMSINVPK-FQEVSTJZSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of N-terminal GST-tagged human CSNK1E (1 to 348 residues) expressed in baculovirus infected Sf21 insect cells preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 479.63, ALogP 3.57, HBA 9, HBD 4, PSA 108.63, QED 0.42
Compound (SMILES): CC(O)CN1CCCN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: LWLOYFHSIMGTBW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from wild type human DAT expressed in COS-7 cells incubated for 1.5 hrs by scintillation counting analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.57, ALogP 4.18, HBA 4, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): Cc1cccc2c1CCCN2c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: MKMAKSJLDQLGSM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.8, ALogP 3.38, HBA 5, HBD 1, PSA 75.55, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3ccn(C(C)(c4ccccn4)c4ccccn4)c3n2)cc(NC2CCNCC2)c1=O
InChIKey: IBBQJSPOHOGYHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 505.63, ALogP 4.17, HBA 8, HBD 2, PSA 89.66, QED 0.36
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: FUOVVZLDHAYRJJ-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.41, ALogP 0.58, HBA 4, HBD 4, PSA 144.38, QED 0.62
Compound (SMILES): CC1(C)O[C@@H](CF)[C@H](COc2ccc3nccc(C(=O)NCC(=O)N4CC(F)(F)C[C@H]4C#N)c3c2)O1
InChIKey: BUKUOCFLJLBSSP-GKCIPKSASA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Ala-Pro-paranitroanilide as chromogenic substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.48, ALogP 2.59, HBA 7, HBD 1, PSA 113.78, QED 0.61
Compound (SMILES): COC[C@H]1CN(C2CCN(c3ccccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: HZMAXULPLTZVSA-FCHUYYIVSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.97, ALogP 3.66, HBA 5, HBD 0, PSA 37.83, QED 0.72
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIKey: HTBKVAJZYRVZSW-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.54, ALogP 2.5, HBA 8, HBD 2, PSA 113.24, QED 0.62
Compound (SMILES): CN(c1cccc(C(F)(F)F)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: KQALOQGVFFIDNZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 375.73, ALogP 3.77, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): O=C(O)c1nc2ccc(Br)cc2nc1Nc1cccc(O)c1
InChIKey: ULWOXNCGPLEIMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of C-terminal His-tagged human recombinant PIM-1 expressed in Escherichia coli BL21 (DE3) cells using RSRHSSYPAGT as peptide substrate preincubated for 15 mins followed by substrate addition measured after 1hr by Hot-SpotSM kinase assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 360.17, ALogP 3.54, HBA 5, HBD 3, PSA 95.34, QED 0.66
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: PRLIVMHPUVNUDJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.51, ALogP 3.81, HBA 5, HBD 1, PSA 60.33, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(O)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: ZNEMVAIJPJJSGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 527.03, ALogP 5.67, HBA 8, HBD 3, PSA 118.95, QED 0.18
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LWAOKJXRYBDGOH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 542.67, ALogP 4.41, HBA 8, HBD 2, PSA 110.91, QED 0.3
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: WUTHTKJKPXKNOK-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 401.44, ALogP 1.66, HBA 5, HBD 3, PSA 127.59, QED 0.66
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1\NC(=O)C(CC(=O)O)S1
InChIKey: REDHNRDNFAPMGP-REZTVBANSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL cells
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.41, ALogP 2.22, HBA 6, HBD 3, PSA 111.35, QED 0.56
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3cncc3C2)c2nc(C)c(C)nc21
InChIKey: MFCFWFLWKHYDTB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation at Thr14 residue in human HCC1569 cells incubated for 6 hrs by Western blot analysis
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.5, ALogP 2.79, HBA 8, HBD 2, PSA 115.09, QED 0.5
Compound (SMILES): O=C(N[C@@H](CC1CCCC1)B(O)O)c1cn(C2CCCCC2)nn1
InChIKey: ZPZAOIHZBIBSDD-HNNXBMFYSA-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 = 15351 nM (pChEMBL 4.809999942779541)
Descriptors: MW 334.23
Compound (SMILES): CC(C)N/N=C/c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1
InChIKey: IMLWIYKFAONNAW-HGFPGGDJSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using nootkatone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 372.4, ALogP 2.54, HBA 6, HBD 2, PSA 87.05, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)OC(C)(C)C)C3)c(=O)n(C)c2)cc2c1ccn2C(C)c1ccccc1
InChIKey: AZFKMGUQAXSNPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 449.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 605.76, ALogP 5.41, HBA 8, HBD 2, PSA 114.67, QED 0.28
Compound (SMILES): CN(Cc1ccncc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: FDGRCZWNUUYVET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO A expressed in baculovirus infected in BTI insect cells by spectrofluorimetric method
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): CN(C)C(=O)CC1CCCc2c(-c3ccc(C(F)(F)F)cc3F)cncc21
InChIKey: RWFYRJMWERRVLB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: G402-Based Assay : G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 μg/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 380.38, ALogP 4.8, HBA 2, HBD 0, PSA 33.2, QED 0.72
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)ccc12
InChIKey: DKYWWOQISXGQEI-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 = 236.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 457.29, ALogP 3.07, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: LEIOJTYVBRZCNZ-HWKANZROSA-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 = 669.9 nM (pChEMBL 6.170000076293945)
Descriptors: MW 532.55, ALogP 6.18, HBA 6, HBD 2, PSA 102.44, QED 0.24
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(NC[C@H](O)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: JGPBLWPUPCMPDV-QFIPXVFZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 319.3 nM (pChEMBL 6.5)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): Cc1ccc(-c2noc(-c3c(-c4c(Cl)cccc4Cl)noc3C)n2)cn1
InChIKey: HTAVRAQSXWUUDZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells assessed as kinetic dissociation constant by NanoBRET assay
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.23, ALogP 5.38, HBA 6, HBD 0, PSA 77.84, QED 0.47
Compound (SMILES): CCCCN(C)CCN(CC)C(=O)CNCc1cc(C(=O)O)ccn1
InChIKey: ZVDVVBQKFXBYJN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin) incubated for 2 hrs by Alphascreen assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 350.46, ALogP 1.45, HBA 5, HBD 2, PSA 85.77, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3ccccc3)c3ccccc23)cc1
InChIKey: PRXNRACMZDLLAZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 1110.7 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.35, ALogP 4.09, HBA 4, HBD 1, PSA 72.19, QED 0.61
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ncc12
InChIKey: KIGXQRBUVDDSPP-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Activation of GCN2 in HEK293 cells transfected with ATF4 response element preincubated for 30 mins followed by halofuginone addition and measured after 6 hrs by One-Glo reagent based plate reader assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): Cl.O=C(CCc1ccoc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BWSMYZAYKUBSGS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 7912 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.54, ALogP 4.95, HBA 3, HBD 0, PSA 36.69, QED 0.53
Compound (SMILES): CN1CCN(C(C(=O)NCCc2ccc(F)cc2)c2ccc(C#N)cc2)CC1
InChIKey: FQSQAWIKJDXQAM-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31596
Assay: Positive allosteric modulation of EAAT2 in Sprague-Dawley rat microglial cells assessed as increase in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by microplate scintillation counter analysis
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 380.47, ALogP 2.34, HBA 4, HBD 1, PSA 59.37, QED 0.84
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)cc12
InChIKey: KBRVIVSDRMRBCO-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 421.55, ALogP 3.32, HBA 6, HBD 1, PSA 66.51, QED 0.66
Compound (SMILES): O=S(=O)(c1cncnc1Nc1ccc(F)cc1)C1CCNCC1
InChIKey: ZZLSCDBHGGZPTI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 336.39, ALogP 1.89, HBA 6, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: PEOIILLHWKEGJY-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 = 272.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 532.57, ALogP 5.89, HBA 7, HBD 2, PSA 111.67, QED 0.25
Compound (SMILES): C[C@H]1CN(C2CCN(c3nccs3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: AYGLGLRGHDAXGU-KXBFYZLASA-N
Target: Chitinase-3-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15782
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L2 expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 391.97, ALogP 4.1, HBA 5, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: ZGMXUPVWRQVUKG-ONTXGEKHSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat wild type alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current at 1:1 ratio of protein by two electrode voltage-clamp assay
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 2441.76
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc5c4C(=O)CCN5)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: ZKGZTDISFHHJHP-DFXFOWLGSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 5895 nM (pChEMBL 5.230000019073486)
Descriptors: MW 513.4, ALogP 2.52, HBA 9, HBD 5, PSA 146.28, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1
InChIKey: CXLUKIBRYMSSPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) by phosphosen-csox based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 437.84, ALogP 5.01, HBA 8, HBD 1, PSA 112.3, QED 0.25
Compound (SMILES): CCN(CC)CCN(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: QGHJWYKLICRVHS-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 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 370.38, ALogP 3.17, HBA 5, HBD 0, PSA 62.47, QED 0.75
Compound (SMILES): COC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)n3cncn3)CC2)cc1
InChIKey: UNSALLVDCOJKRG-FGZHOGPDSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 477.5, ALogP 3, HBA 7, HBD 0, PSA 97.63, QED 0.42
Compound (SMILES): CN(c1cccc(Br)c1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: SBVUQIIFLJHGBC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Partial agonist activity at recombinant human RXR gamma LBD (233 to 463 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 386.63, ALogP 3.51, HBA 5, HBD 1, PSA 75.55, QED 0.77
Compound (SMILES): Cn1cnnc1[C@]1(c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC6(CC6)C5)cn4c3=O)c2)C[C@H](C)C1
InChIKey: RWFOTIRQBYEIRV-GCSLNTQSSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) measured for 1 hr by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 536.6, ALogP 4.94, HBA 7, HBD 0, PSA 60.36, QED 0.36
Compound (SMILES): Cc1ccc(-n2cncc2-c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: OTIGKMXGJJEDJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by ITC method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 308.38, ALogP 4.38, HBA 4, HBD 2, PSA 58.28, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NCc1cccc(OC(F)F)c1
InChIKey: VOMZCFQLLQIYQU-UHFFFAOYSA-N
Target: Voltage-gated potassium channel KCNC1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48547
Assay: Inhibition of KV3.1 (unknown origin) by whole cell patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.43, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.65
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc2ccccc2c1
InChIKey: KDHDWHVUYMQAPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 491.55, ALogP 3.25, HBA 8, HBD 3, PSA 159.06, QED 0.27
Compound (SMILES): C/C(=N\N=c1/[nH]c2cc(F)c(F)cc2n1C)c1ncccn1
InChIKey: ZACMILMSJGPVPZ-DNTJNYDQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in HEK293 cells by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.29, ALogP 1.9, HBA 5, HBD 1, PSA 71.22, QED 0.58
Compound (SMILES): CC(C)c1ccc(F)c2[nH]c(C(=O)N3C[C@H]4[C@@H]([C@H]3C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C4(C)C)cc12
InChIKey: QRTUECBYTYJXHL-ANMXJASRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.58, ALogP 2.74, HBA 4, HBD 3, PSA 111.37, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: ZFDSPLZBDBDHGL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293-A cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.47, ALogP 0.63, HBA 7, HBD 1, PSA 112.57, QED 0.76
Compound (SMILES): Cc1nn(CC2CC2)c(C)c1-c1cncc(-c2ccnc3nc[nH]c23)c1
InChIKey: AGXHDPYHRCHDBA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.42, ALogP 3.91, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C1\Nc2ccccc2\C1=N/OCCCNC(=O)CCn1cc(COc2ccc(N(C(=O)CCl)C(C(=O)NCCc3ccccc3)c3cccs3)cc2Cl)nn1
InChIKey: ZFOXIJRTZOAGDX-KIVOXPNPSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/CyclinD3 (unknown origin) preincubated for 15 mins followed by substrate and ATP addition incubated for 10 mins by ADP-glo luminescent assay
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 962.92, ALogP 7.36, HBA 13, HBD 4, PSA 190.4, QED 0.03
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2N2CCC(F)(F)CC2)c1
InChIKey: HZKZEACHUUZJGQ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of Nav1.2 (unknown origin)
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.42, ALogP 3.24, HBA 5, HBD 2, PSA 105.39, QED 0.68
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(C)cc6)c(=O)c45)cc3F)c2cc1OC
InChIKey: WVZITNHVVJPXCI-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 = 449.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 549.56, ALogP 6.53, HBA 8, HBD 2, PSA 111.25, QED 0.23
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(OCc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: CZXISHABQWWHLH-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Covalent inhibition of Staphylococcus aureus sortase A N24 deletion mutant assessed as inactivation constant incubated for 60 mins
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 366.35, ALogP 2.71, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): C[C@@H](n1ncc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cnnn1)c1ccc(F)cc1F
InChIKey: CYAUKDBAQCFXHR-NSPYISDASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 432.82, ALogP 2.46, HBA 8, HBD 1, PSA 98.72, QED 0.52
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cn(CCCCCF)c2ccccc12)[C@H](C)O
InChIKey: DWONOJIJAQHCPC-SUMWQHHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 364.42, ALogP 2.43, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)COc2ccc3ccc(=O)oc3c2)cc1
InChIKey: HEUYOCWZUGZHBD-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 = 385.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 388.4, ALogP 1.14, HBA 6, HBD 2, PSA 128.7, QED 0.61