lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(N2CCOCC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: HGSJQOUQNLIDFP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 589.64, ALogP 5.01, HBA 11, HBD 2, PSA 115.66, QED 0.32
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: RVQUYXMISPBXLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of N-terminal GST-tagged recombinant human Tyro-3 (455 to end residues) extracted from baculovirus infected Sf9 cells preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 478.51, ALogP 1.95, HBA 11, HBD 3, PSA 157.45, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: QLOAPWNDBQNOBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 463.52, ALogP 3.84, HBA 6, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCCNc3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
InChIKey: XZXVXFMVRHAVKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 731.74, ALogP 1.5, HBA 11, HBD 6, PSA 213.37, QED 0.07
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: RWKBNYWTCZHCLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: Inhibition of mouse TRPC4 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1
InChIKey: YLBWAIKWYYLMEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 73.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.6, QED 0.53
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alphaVbeta5 (unknown origin)
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: VXEJIMFZIVVCFP-SFTDATJTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.64, ALogP 3.68, HBA 9, HBD 4, PSA 119.48, QED 0.24
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: YGLDWIKNZPNJIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)ccc2N1
InChIKey: PAFWZJVUQHRYPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.48, ALogP 3.69, HBA 5, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: PGUXQLFNCJISAG-JKIUYZKVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.06, ALogP 5.71, HBA 6, HBD 3, PSA 73.31, QED 0.5
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Cl)cc3C=C2)n1
InChIKey: AJOMSZYPGQITBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor LBD (unknown origin) assessed as dissociation constant by biolayer interferometry assay
Measurement: Kd = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 361.81, ALogP 3.25, HBA 6, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: KNYRCRXBFODRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of GAT211 ligand by HitHunter assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues)(unknown origin)
Measurement: IC50 = 2919 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1
InChIKey: OKKVMFLCHNASBK-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 572.6, ALogP 3.89, HBA 10, HBD 1, PSA 128.66, QED 0.26
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Activation of SHP1-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DBQROYZGDIJRCV-BZSNNMDCSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) assessed as inhibition constant using Boc-RRVR-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 594.72, ALogP -1.02, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
InChIKey: XPSGMFRLHAIXFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin) using Fluorescein-Poly GT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 566.5, ALogP 3.61, HBA 8, HBD 3, PSA 138.68, QED 0.32
Compound (SMILES): COc1cccc2c(N3CCC(O)(CNS(N)(=O)=O)CC3)ncnc12
InChIKey: QPFLEGISFDUSPW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 8.5 measured after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 367.43, ALogP -0.24, HBA 7, HBD 3, PSA 130.67, QED 0.66
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HRVKBBLPMYHCJH-IRJOAOCJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 735.01, ALogP 3.45, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-c5cocn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: OLXWHWPKDFEMIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): COCCN(C)c1nc(NC2CC3(CCC3)C2)cc(C(=O)NC[C@@H](O)[C@H]2Cc3ccc(OCc4ocnc4C)cc3CN2)n1
InChIKey: JGBUAUXUJJUJJM-AHKZPQOWSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of apo-PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 605.74, ALogP 2.98, HBA 11, HBD 4, PSA 146.9, QED 0.23
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OCC2
InChIKey: HZFMSKOTGZJHIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 296.13
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: YVACCDYMBYQRTM-SZMVWBNQSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (unknown origin) assessed as inhibition constant using Boc-RRVR-AMC as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 631.76, ALogP -0.86, HBA 9, HBD 10, PSA 284.15, QED 0.04
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): COc1cc(N2CCN(C)CC2)c2cc1Nc1ncc(C)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCn1cc-2cn1
InChIKey: PQDFZBCELUQPNT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant C-terminal His-tagged/N-terminal GST-tagged human EGFR T790M/C797S/L858R mutant (668 to 1210 residues) extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 602.68, ALogP 4.93, HBA 11, HBD 2, PSA 109.67, QED 0.31
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: AQCNVIXFRGDMLU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 2.42, HBA 6, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@](F)(CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: RMLFIIGMSOBEKI-GIGWZHCTSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 505.64, ALogP 4.85, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: KIIGDNWZTVZXFA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(F)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IBOGKTVZIITHPR-DCHHJFKFSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 461.5, ALogP 2.11, HBA 7, HBD 3, PSA 133.96, QED 0.47
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)COCCOCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: VOBFDSPBCKLUGR-DUAPLDJVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 885.06, ALogP 3.08, HBA 12, HBD 7, PSA 229.42, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12
InChIKey: FNYLZUQZXVWJEH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of wild type PDGFRA (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 471.52, ALogP 4.97, HBA 5, HBD 2, PSA 88.39, QED 0.29
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(S(N)(=O)=O)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UXTLAIXVRLJNNO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 542.6, ALogP 2.49, HBA 8, HBD 4, PSA 188.5, QED 0.28
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: PCKJZJLZQFTBIW-GVYQIEHESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 749.02, ALogP 1.68, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): COc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1OC.Cl
InChIKey: RGSZJZQHMPRFND-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 338.39, ALogP 4, HBA 7, HBD 1, PSA 69.16, QED 0.61
Compound (SMILES): CCOc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: BKDQRSMIHIMMTG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.45, ALogP 3.92, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: CFQWSOFQOWFAKZ-CVFPRUKOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1
InChIKey: DTQKEWPWQCXAKY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 523.53, ALogP 4.78, HBA 8, HBD 2, PSA 137.39, QED 0.29
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: GNBHVWORCADBIZ-QWLNCYMBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 783.08, ALogP 3.54, HBA 7, HBD 6, PSA 161.16, QED 0.09
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: FXGIIZPDMPWOLZ-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 375.36, ALogP 0.61, HBA 8, HBD 3, PSA 130.75, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(-n3cc(NC(=O)Nc4cccc5ccccc45)cn3)c2)cc1
InChIKey: CKSBKUCHENWJCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Time dependent inhibition of JNK1 (unknown origin) using sulfonamido-oxine fluorophore as substrate preincubated for 60 mins in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.56, ALogP 6.05, HBA 5, HBD 4, PSA 117.15, QED 0.2
Compound (SMILES): CNC(=O)c1cnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: XRANKYHFKDBBKP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 pseudokinase domain (unknown origin) by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 485.55, ALogP 3.81, HBA 9, HBD 3, PSA 115.22, QED 0.4
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2ccccn2)c1=O)C(=O)O
InChIKey: CMXGTCKSVWEJBN-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.39, ALogP 1.32, HBA 7, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2[N+](=O)[O-])c(=O)c1
InChIKey: BBJJKQRUPLAUHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(C6CC(F)(F)C6)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: SVEGIYLJVZUYOB-DEOSSOPVSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at N-terminal HA-tagged human GIPR expressed in CHO cells co-transfected with pcDNA3.0 assessed as effect on cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 619.64, ALogP 5.83, HBA 8, HBD 1, PSA 102.6, QED 0.24
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(O)c3)c2cc1OC.Cl
InChIKey: YEVSFTFLOXKPIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR (unknown origin) using PGT as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 331.76, ALogP 3.75, HBA 6, HBD 2, PSA 76.5, QED 0.76
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OCC2COC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: JUMXBRHFDXULAH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD2 (unknown origin) incubated for 15 mins in presence of Kac peptide followed by incubation with GST-Tb and SA-d2 working solution for 60 mins by HTRF assay
Measurement: IC50 = 1042 nM (pChEMBL 5.980000019073486)
Descriptors: MW 407.45, ALogP 3.81, HBA 6, HBD 1, PSA 77.85, QED 0.54
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: CHHWWKMJOARNHH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to human KIT by KINOMEscan assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 432.41, ALogP 2.7, HBA 7, HBD 1, PSA 99.16, QED 0.68
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: TUFHFNQQSCIPKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of GAT211 ligand by HitHunter assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 858.93, ALogP 9.64, HBA 7, HBD 3, PSA 126.7, QED 0.06
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GSVNMIDBHNQQHA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues)(unknown origin)
Measurement: IC50 = 3498 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.86, ALogP 4.32, HBA 5, HBD 1, PSA 69.54, QED 0.56
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1
InChIKey: CFKDUEIETGGIRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR d746-750/C797A mutant using poly[Glu:Tyr] (4:1) as substrate incubated for 120 mins in presence of [gamma33P]-ATP by Radiometric hotspot kinase assay
Measurement: IC50 = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 656.61, ALogP 5.82, HBA 9, HBD 2, PSA 85.86, QED 0.29
Compound (SMILES): O=c1c(NCCc2cccc(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: SMNYRHJGQPPNBC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.23, ALogP 3.99, HBA 4, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCn1nc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1C
InChIKey: RNCRRFDHODBLRY-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.39, ALogP 1.84, HBA 5, HBD 2, PSA 93.09, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)c2nn(CC(=O)Nc3ccccc3OC)c3ccccc23)c1
InChIKey: RJTWJUVAOSCIAG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 430.46, ALogP 3.94, HBA 6, HBD 2, PSA 94.48, QED 0.46
Compound (SMILES): CSCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: VRSBVOMZFKGBGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14986
Assay: Inhibition of PIP5K1B (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.38, ALogP 2.92, HBA 4, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIKey: BPOKMWDYEYURFB-JAHAZDFLSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Reversible mixed type inhibition of porcine liver carboxylesterase using 4-nitrophenylacetate as substrate assessed as inhibition constant of non-competitive component by Lineweaver-Burk plot analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 424.22, ALogP 3.88, HBA 4, HBD 2, PSA 78.76, QED 0.3
Compound (SMILES): NS(=O)(=O)c1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: ZAVNTTMYVOAAMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human CA XIV assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.27, ALogP 1.84, HBA 5, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N
InChIKey: AVDOTNJRJLVJBV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 528.62, ALogP 4.44, HBA 9, HBD 0, PSA 95.99, QED 0.32
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: BHEYGEFDTNPBCS-IRJOAOCJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 758.99, ALogP 2.73, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): CC(C)(NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O)C(=O)O
InChIKey: ZSGOHVBQHOCPMG-UHFFFAOYSA-N
Target: Bifunctional peptidase and arginyl-hydroxylase JMJD5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N371
Assay: Inhibition of N-terminal His6-thioredoxin-tagged full-length recombinant human JMJD5 (1 to 416 residues) extracted from Escherichia coli BL21(DE3) using RSP6/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 403.42, ALogP 1.39, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): O=C1CCN(c2cc(C(=O)N3CCC(CC4CCN(c5ccc(-c6cnc7[nH]cc(-c8cnn(CC(F)(F)F)c8)c7n6)cn5)CC4)CC3)ccc2Cl)C(=O)N1
InChIKey: NQZCBDOOYGTFSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 775.24, ALogP 6.7, HBA 9, HBD 2, PSA 145.24, QED 0.18
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@H]1CCCOc2cnccc21
InChIKey: QGNONZIYXCSRLT-WCQYABFASA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Binding affinity to human SARM1 assessed as dissociation constant by SPR analysis
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.33, ALogP 1.97, HBA 4, HBD 1, PSA 63.69, QED 0.9
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: KURUKMUQAKCFAT-FSEITFBQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 789.02, ALogP 2.09, HBA 8, HBD 7, PSA 181.39, QED 0.07
Compound (SMILES): CNC(=O)C1CN(C(=O)c2onc3ccccc23)CC12CCN(C(=O)c1noc3ccccc13)CC2
InChIKey: ARWDQXDFSDCWFF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 487.52, ALogP 2.71, HBA 7, HBD 1, PSA 121.78, QED 0.47
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)c(F)c1
InChIKey: RWKBNYWTCZHCLH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1
InChIKey: YLBWAIKWYYLMEE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 2.8, HBA 5, HBD 1, PSA 79.6, QED 0.53
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Binding affinity to Integrin alphaVbeta8 (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Cl)cc3C=C2)n1
InChIKey: AJOMSZYPGQITBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor (unknown origin) by PolarScreen competitive assay
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 361.81, ALogP 3.25, HBA 6, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (679 to 1087 residues)(unknown origin)
Measurement: IC50 = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): CCN(CC)CCOC(=O)c1ccc(NC(=O)c2cc3cccc(Br)c3oc2=O)cc1
InChIKey: WXVACZHCOHFYOB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Activation of SHP2-PTP domain (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.35, ALogP 4.31, HBA 6, HBD 1, PSA 88.85, QED 0.38
Compound (SMILES): CS(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
InChIKey: DBQROYZGDIJRCV-BZSNNMDCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of recombinant human C-terminal 10 his-tagged FXa extracted from baculovirus infected in Sf9 cells assessed as inhibition constant using Mca-RPKPVE-Nval-WRK(Dnp)-NH2 as substrate incubated for 1 hr by fluorescence based analysis
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 594.72, ALogP -1.02, HBA 9, HBD 7, PSA 239.32, QED 0.05
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-APWZRJJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from recombinant human mu opioid receptor expressed in CHO-K1 cells at 0.3 to 3 uM incubated for 1 hr
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): Cc1cc(=O)n(-c2cc(F)ccc2F)nc1C(=O)Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1
InChIKey: XPSGMFRLHAIXFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin) using Fluorescein-Poly GT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 566.5, ALogP 3.61, HBA 8, HBD 3, PSA 138.68, QED 0.32
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2CCCCCCC(=O)NO
InChIKey: KQUPVOIQHRYRGI-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.83, HBA 5, HBD 3, PSA 104.07, QED 0.22
Compound (SMILES): C[C@H]1CNC(=N)N1CCN(CCN1C[C@H](CCO)N(CCCC2CCCCC2)C1=N)CCN1C[C@H](Cc2c[nH]cn2)N(CCc2ccc(F)cc2)C1=N
InChIKey: HRVKBBLPMYHCJH-IRJOAOCJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 735.01, ALogP 3.45, HBA 6, HBD 6, PSA 151.93, QED 0.12
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccc(-c5cocn5)cc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: OLXWHWPKDFEMIC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 497.47, ALogP 4.35, HBA 8, HBD 0, PSA 102.83, QED 0.33
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: QSZACRZLMAQFAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production incubated for 90 mins in presence of CP55940 ligand by HitHunter assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 816.84, ALogP 8.47, HBA 7, HBD 3, PSA 126.7, QED 0.09
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4c(c3)OCCO4)[nH]2)cc1
InChIKey: AQCNVIXFRGDMLU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 2.42, HBA 6, HBD 4, PSA 117.37, QED 0.32
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2ccccn2)c2ccccc21)Nc1cc(Cl)ccc1Cl
InChIKey: YPOJWPNGCQTGEF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 440.29, ALogP 4.63, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cnc(-c3cccc4ccccc34)[nH]2)cc1
InChIKey: KIIGDNWZTVZXFA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 4.99, HBA 4, HBD 4, PSA 112.9, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12
InChIKey: FNYLZUQZXVWJEH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.52, ALogP 4.97, HBA 5, HBD 2, PSA 88.39, QED 0.29
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1C(=O)NC1CC1
InChIKey: YUDDIKHEFKCRJW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 425.49, ALogP 4.87, HBA 4, HBD 3, PSA 88.05, QED 0.43
Compound (SMILES): CC(C(=O)Nc1ccccc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: FHBDNRPQXMMFRD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in pheophorbide A fluorescence intensity using pheophorbide as tracer preincubated for 30 mins followed by pheophorbide addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 384.44, ALogP 4.49, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccc(Cl)c(Cl)c3)c3ccccc23)cc1
InChIKey: ZMNLHQNOCRIFOX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in dog MDCK-II-BCRP cells assessed as increase in Hoechst 33342 fluorescence intensity using Hoechst 33342 as tracer preincubated for 30 mins followed by Hoechst 33342 addition and measured after 120 mins by fluorescence based analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 474.37, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.44
Compound (SMILES): Cc1c(N)cccc1-c1cn(CCCCCCC(=O)NO)c2ccc(C#N)cc12
InChIKey: LNLXAUFPSKCDLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 390.49, ALogP 4.53, HBA 5, HBD 3, PSA 104.07, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: PCKJZJLZQFTBIW-GVYQIEHESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 749.02, ALogP 1.68, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: CFQWSOFQOWFAKZ-CVFPRUKOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 751.01, ALogP 2.78, HBA 7, HBD 6, PSA 152.71, QED 0.11