lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(NCc2cc(-c3cccc(Cl)c3)cn3ccnc23)cc1
InChIKey: HGOKOYTXAMNFSZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 392.85, ALogP 4.39, HBA 5, HBD 3, PSA 78.66, QED 0.35
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1ccccn1
InChIKey: VFNVLUAKRGFPBL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 148.1 nM (pChEMBL 6.829999923706055)
Descriptors: MW 367.2, ALogP 3.79, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): Fc1ccc(-c2cc(C3CCNCC3)n[nH]2)cc1
InChIKey: PDVBMCJTMRMBAH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 586.7 nM (pChEMBL 6.230000019073486)
Descriptors: MW 245.3, ALogP 2.68, HBA 2, HBD 2, PSA 40.71, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: WPFCVJDCVIKHGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 517.55, ALogP 2.53, HBA 10, HBD 2, PSA 131.04, QED 0.49
Compound (SMILES): Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc(-c4ccccc4)cc3)cc2)c1
InChIKey: SESARYMILZOKRX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 516.69, ALogP 7.24, HBA 2, HBD 1, PSA 49.41, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: KFWWZVVPUJJYJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 543.58, ALogP 3.06, HBA 10, HBD 2, PSA 131.04, QED 0.46
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2cc(S(C)(=O)=O)ccc2CN3)CCNCC1
InChIKey: VEWZICQXCPFQGP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) 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: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 511.7, ALogP 3.77, HBA 9, HBD 3, PSA 113.31, QED 0.48
Compound (SMILES): CC(=O)N1CCC(S(=O)(=O)c2cncnc2Nc2ccc(F)cc2)CC1
InChIKey: HNLYVBVRTVTYTP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 378.43, ALogP 2.14, HBA 6, HBD 1, PSA 92.26, QED 0.88
Compound (SMILES): CCCNC(C)C(=O)Nc1c(C)csc1-c1nc(-c2ccccc2N)no1
InChIKey: RUEBINIIYPEXAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.49, ALogP 3.68, HBA 7, HBD 3, PSA 106.07, QED 0.54
Compound (SMILES): O=c1nc(NCc2ccc(F)c(F)c2)[nH]c2c1CN(Cc1cc(F)cc(F)c1)CC2
InChIKey: ZBTPIRYOVFPCJS-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 418.39, ALogP 3.5, HBA 4, HBD 2, PSA 61.02, QED 0.62
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(N)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: CYKIJEUZNKOODE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 2704 nM (pChEMBL 5.570000171661377)
Descriptors: MW 495.61, ALogP 6.29, HBA 5, HBD 2, PSA 59.75, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)C(C)C)cc1C(=O)NC(C)c1cccc(Cl)n1
InChIKey: ZYZVHLQILPNEMO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14721
Assay: Inhibition of human KV2.1 stably expressed in HEK293 cells by whole cell patch-clamp assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 389.88, ALogP 4.22, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Nc1ncnc2c1c(-c1cc3ccccc3o1)cn2[C@H]1CC[C@@H](N)CC1
InChIKey: VWBFDRIULHQKMP-OKILXGFUSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant incubated for 1 hr by qPCR analysis
Measurement: Kd = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 347.42, ALogP 3.87, HBA 6, HBD 2, PSA 95.89, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(Cl)cc2)cn3C)cc1C
InChIKey: WNSVUOHAKSJQIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 922 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.99, ALogP 6.03, HBA 3, HBD 2, PSA 46.06, QED 0.34
Compound (SMILES): O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn(C5CC5)c4)cc3n2)CC1)c1cc(F)c(O)c(F)c1
InChIKey: YYJSCNPDAGSJKI-CIEDQVTBSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 491.54, ALogP 5.38, HBA 6, HBD 2, PSA 84.97, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)C(CC(=O)O)S/C2=N/N=C/c2c(C)ccc(C(C)C)c2O)cc1
InChIKey: ACTXCQHXPKCRIZ-IMSXMHJPSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal GST-tagged full length human PIM2 (1 to 311 residues) expressed in baculovirus expression system using S6K2 peptide as substrate at 1 uM in presence of ATP by Mobility shift assay
Measurement: IC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 455.54, ALogP 4.15, HBA 7, HBD 2, PSA 111.79, QED 0.48
Compound (SMILES): c1cc(-c2ccc3nc(N4CCCC4)ncc3c2)nc(Nc2ccc(OC3CCNCC3)cc2)n1
InChIKey: KHKLMPXBCFKGAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.58, ALogP 4.56, HBA 8, HBD 2, PSA 88.09, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: GIWRZNCHAHTBHY-SUDHRMLCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 2218 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.4, ALogP 2.49, HBA 5, HBD 1, PSA 77.16, QED 0.37
Compound (SMILES): Cc1cc(C(=O)Nc2cc(NC(=O)c3cc(-n4ccnc4C)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: UGVHUUTVPLIEGT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 483.45, ALogP 5.31, HBA 6, HBD 2, PSA 102.05, QED 0.4
Compound (SMILES): CCOc1cc(Oc2cccc3ccccc23)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: KPIPKZZGGXICIF-NRYDKYLWSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 889.06, ALogP 8.31, HBA 8, HBD 4, PSA 153.32, QED 0.12
Compound (SMILES): C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3[nH]c(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)nc3c2)C1
InChIKey: ZRXOEGMBVWGSAQ-RXEHIIAQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 522.62, ALogP 6.33, HBA 5, HBD 1, PSA 62.63, QED 0.33
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccccc3)O5)cc(C)cc2n1
InChIKey: JVPHYOSQSJXJMN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.01, ALogP 6.27, HBA 9, HBD 1, PSA 104.69, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(-c3cc(OC)ccc3O)[nH]c(=O)c2C#N)cc1
InChIKey: XVVKHIQECKJDHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 by discoverX kinome scan assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.36, ALogP 3.3, HBA 5, HBD 2, PSA 95.34, QED 0.75
Compound (SMILES): Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCOC3CCN(C[C@H]4CC[C@H](n5cc(NC(=O)c6cnn7ccc(N8C[C@H]9C[C@@H]8CO9)nc67)c(C(F)F)n5)CC4)CC3)c21
InChIKey: NQGKNAVUMAHSQN-KDRPOVOJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Binding affinity to GST-tagged/TEV-fused IRAK4 (1 to 460 residues) (unknown origin) extracted from baculovirus expression system incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 865.94, ALogP 3.99, HBA 15, HBD 2, PSA 175.15, QED 0.15
Compound (SMILES): CC(C)[C@H](N)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: YTTYBAWLMIWBTG-OUJBWJOFSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 315.18
Compound (SMILES): COc1ccc2cc(-c3cc(C)cc4nc(OC(F)F)cnc34)oc2c1
InChIKey: PGVAKMHASHOGMZ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.33, ALogP 4.96, HBA 5, HBD 0, PSA 57.38, QED 0.52
Compound (SMILES): COc1ccc(Oc2cnc(N)nc2N)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: QKRWLXJOIQPZGF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 8.29 nM (pChEMBL 8.079999923706055)
Descriptors: MW 376.34, ALogP 4.13, HBA 6, HBD 2, PSA 96.28, QED 0.71
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@](C)(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)NC2CC3CCN2CC3)cc1
InChIKey: WBMPESQFRWFCAQ-IZYDDWPYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 949.45, ALogP 3.84, HBA 10, HBD 7, PSA 245.1, QED 0.1
Compound (SMILES): CN1c2ccc(F)cc2SC1C(=O)Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2
InChIKey: BIGVSWPLPNHKAT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 532.69, ALogP 5.42, HBA 6, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: GUJZSSQTXMYMRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 1027 nM (pChEMBL 5.989999771118164)
Descriptors: MW 446.44, ALogP 1.63, HBA 8, HBD 2, PSA 155, QED 0.41
Compound (SMILES): CC(C)Oc1cccc(-c2cccc(NC(=O)c3ccc4c(n3)CCN(CCO)C4)c2Cl)c1F
InChIKey: JABKBUHYGOIWJH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 83.47 nM (pChEMBL 7.079999923706055)
Descriptors: MW 483.97, ALogP 4.93, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): COc1cc(Nc2cccc(-c3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccn34)n2)cc(OC)c1OC
InChIKey: XZYNLWVPVRQLTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by bioluminescent ADP-Glo assay
Measurement: IC50 = 94.58 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.61, ALogP 5.24, HBA 9, HBD 1, PSA 104.05, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc(C(C3=C(O)CC(C)(C)CC3=O)C3=C(O)CC(C)(C)CC3=O)s2)cc1
InChIKey: WJJMKFOVGXOAFA-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 45980 nM (pChEMBL 4.340000152587891)
Descriptors: MW 480.63, ALogP 6.91, HBA 6, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccccc2)cc1
InChIKey: PXERSONYQKALBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 503.6, ALogP 2.26, HBA 6, HBD 3, PSA 146.87, QED 0.36
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3cccc(F)c3)c2cc1OC1CCOCC1
InChIKey: ZHVASSKARGGGPC-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of human recombinant SOS1
Measurement: IC50 = 42.13 nM (pChEMBL 7.380000114440918)
Descriptors: MW 397.45, ALogP 4.51, HBA 6, HBD 1, PSA 65.5, QED 0.66
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2cnn(C(F)F)c2)c1
InChIKey: POQDQNMVUNOAKO-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.46, ALogP 4.08, HBA 5, HBD 2, PSA 82.17, QED 0.58
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccccc4)cc3F)ncnc2cc1OC
InChIKey: JMVKDDRQAFAHIR-FPYGCLRLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 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 = 2887 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.56, ALogP 6.05, HBA 6, HBD 2, PSA 102.44, QED 0.25
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccn(C)n2)[C@H]2CCN(C)CC23CC3)cc1
InChIKey: LIQILROYDQMRBR-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5-HT2A receptor transfected in Jump-In GripTite HEK293 cell membrane measured after 3 hrs incubation by scintillation proximity assay (SPA)
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 439.6, ALogP 3.65, HBA 5, HBD 1, PSA 62.63, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2sc3nc(-c4ccc(OC)c(OC)c4)cc(-c4ccc(O)c(O)c4)c3c2N)cc1
InChIKey: ALOBSMONMUHARH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]-ATP by hotspot kinase assay
Measurement: IC50 = 9394 nM (pChEMBL 5.03000020980835)
Descriptors: MW 541.63, ALogP 6.46, HBA 8, HBD 4, PSA 126.93, QED 0.17
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCl)C(=C)[C@@H]3C[C@H]12
InChIKey: FWTDDEHIRLOVSM-PPLBCVRQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 352.86, ALogP 3.78, HBA 4, HBD 0, PSA 52.6, QED 0.33
Compound (SMILES): COc1cccc(-c2ccc(CCC(O)(CC(=O)O)C(=O)O)cc2)c1
InChIKey: MAIQNAHCSGZLDB-UHFFFAOYSA-N
Target: Na(+)/citrate cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q86YT5
Assay: Inhibition of human SLC13A5 transfected in HEK293T cells incubated for 30 mins by D4-citrate uptake assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 344.36, ALogP 2.59, HBA 4, HBD 3, PSA 104.06, QED 0.68
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1cccc(F)c1
InChIKey: DHNLTFHXEAEXSF-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (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 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1noc2cc(NC(=O)NCc3ccncc3)ccc12
InChIKey: ZRPMHXNXTALVMB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of N-terminal His-tagged human NAMPT expressed in Escherichia coli BL 21 (DE3) using NAM and PRPP as substrates incubated for 15 mins in presence of ATP by fluorescence based spectrometer analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 367.41, ALogP 3.03, HBA 5, HBD 2, PSA 100.36, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CC(c2nnc([C@H]3C[C@@H](CC(C)C)C3)n2C2CC2)C2CN(C)C2)c(C)c1
InChIKey: YKBZDNZJMPLYKO-SVGJNIJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 463.67, ALogP 5.44, HBA 5, HBD 1, PSA 63.05, QED 0.54
Compound (SMILES): O=C(NC1(C(=O)Nc2cccc(F)c2)CCCCC1)Oc1ccccc1
InChIKey: XEOATYYZSVPKDL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 511.9 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.4, ALogP 4.26, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)c1)N(C)C
InChIKey: KYIKXFFEWNORHF-NRFANRHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 55.99 nM (pChEMBL 7.25)
Descriptors: MW 567.57, ALogP 7.26, HBA 5, HBD 2, PSA 66.49, QED 0.24
Compound (SMILES): CN/N=C/c1coc2cc(OC)ccc2c1=O
InChIKey: UULDZUXCDMSBTM-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 232.24, ALogP 1.35, HBA 5, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4cccnc4)C(=C)[C@@H]3C[C@H]12
InChIKey: ZKIHKOPXMLITBO-NAIAOIPJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 353.42, ALogP 3.47, HBA 5, HBD 0, PSA 65.49, QED 0.46
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(C(F)(F)F)c1
InChIKey: SLQIEWPEIBBNHN-QGZVFWFLSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 390.41, ALogP 4.56, HBA 3, HBD 3, PSA 83.8, QED 0.6
Compound (SMILES): N#Cc1cccc(CN2CCc3[nH]c(NCc4ccc(C(F)(F)F)cc4)nc(=O)c3C2)c1
InChIKey: CDVDZGAORICCKN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.44, ALogP 3.83, HBA 5, HBD 2, PSA 84.81, QED 0.63
Compound (SMILES): C[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccc(F)cc1
InChIKey: BZFGJOXGLVJDDJ-CQSZACIVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (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 = 2.99 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.43, ALogP 5.49, HBA 4, HBD 2, PSA 66.49, QED 0.43
Compound (SMILES): CCCCCCCCOc1cc(O)cc(=O)[nH]1
InChIKey: IRTOAABMYZBGNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 239.31, ALogP 2.82, HBA 3, HBD 2, PSA 62.32, QED 0.69
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(C3CCCCC3)cc12
InChIKey: VVHLHDNVTNXSMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 326.49, ALogP 5.02, HBA 3, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: AXOVUSJXHDTJNO-VUNKPPBISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.49, ALogP 3.49, HBA 6, HBD 2, PSA 103.39, QED 0.68
Compound (SMILES): CC[C@H](CO)Nc1nc(NCCCc2cccc(C)n2)c2ncn(C(C)C)c2n1
InChIKey: IYNJPMYEAQNCBL-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in insect cells incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.53, ALogP 3.34, HBA 8, HBD 3, PSA 100.78, QED 0.45
Compound (SMILES): N#Cc1c[nH]c2cc3cnccc3cc12
InChIKey: UHSYUXJDTQLOMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 193.21, ALogP 2.59, HBA 2, HBD 1, PSA 52.47, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](Cc2cn(C)c4ccccc24)NC(=O)[C@H](C)N(C)C1=O)C(=O)N[C@@H](Cc1cn(C)c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: VXPKMZYPYISAMS-FPUJPARASA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1880.23
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCCN2C=O
InChIKey: FXYUDDIHBPGRDY-XPGKHFPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]methylhistamine dihydrochloride from human Histamine H3 receptor expressed in CHO-K1 cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation analyzer
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.6, ALogP 4.62, HBA 3, HBD 0, PSA 32.78, QED 0.51
Compound (SMILES): CN(C)C1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)n[nH]c3c2)C1
InChIKey: YQPZWFSNHZNAPK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 487.56, ALogP 5.19, HBA 5, HBD 3, PSA 75.87, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(C)c(Nc3ncc4c(n3)n(C3CCOCC3)c(=O)n4C)cn2)cc1OC
InChIKey: JFSUSTOCPPRRBM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.54, ALogP 3.61, HBA 10, HBD 1, PSA 105.32, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4Cl)c3)n2)CC1
InChIKey: QRVJVTAVMDZGBU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 500.93, ALogP 3.84, HBA 7, HBD 1, PSA 93.01, QED 0.57
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(CCO)CC1
InChIKey: ZZGGEBLZXAJFQF-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.56, ALogP 4.09, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1cccnc1
InChIKey: NDQAPBVGLNOQFC-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 by NanoBRET assay
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)N(CC)C(=O)C[C@@H](C(=O)N2CCCCC2)N(C)C(=O)[C@H](C2CCCCC2)N(C)C(=O)C2(CCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCc2ccc(C(F)(F)F)c(Cl)c2)NC(=O)CN(C)C(=O)[C@H](CC2CCCCC2)N(C)C(=O)CN(C)C(=O)CN(C)C1=O
InChIKey: TWBGQRYSEHHEFF-KJVDDUPKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to biotinylated KRAS G12D mutant (unknown origin) incubated for 120 mins by SPR analysis
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1456.24
Compound (SMILES): O=C1CCc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: ZOFXTURXDYIZDD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 6.25 nM (pChEMBL 8.199999809265137)
Descriptors: MW 391.43, ALogP 4.06, HBA 6, HBD 0, PSA 73.04, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1N1CCN(C)CC1)NC(=O)C2=C(C)C
InChIKey: GOZIQLIXIRVFLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.57, ALogP 2.99, HBA 6, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): C=CCn1c(N[C@@H]2C[C@H](c3ccc(OCc4ccccc4)cc3)CN(C)C2)nc2cc[nH]c2c1=O
InChIKey: NBDJDKAXIGWAIM-XZOQPEGZSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Affinity Biochemical interaction: (ITC) EUB0001101b SETDB1
Measurement: Kd = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.59, ALogP 4.39, HBA 6, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): O=C(/C=C/c1cc(O)cc(O)c1)c1ccc(O)c(O)c1
InChIKey: YNZWHUXBMWCNSU-HNQUOIGGSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 364000 nM (pChEMBL 3.440000057220459)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: RJBKHFQYBILJMF-RVSPLBMKSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.22
Compound (SMILES): COc1ccc(COc2ccc(/C=C/C=C3C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: VGUSYHCDOORUQO-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.38, ALogP 2.58, HBA 5, HBD 2, PSA 93.73, QED 0.6
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3[nH]c4ccccc4c23)cc1
InChIKey: VBQHOJPPQHEXHC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.55, ALogP 5.07, HBA 6, HBD 3, PSA 100.52, QED 0.35
Compound (SMILES): Cc1cccc(CN(C(=O)c2ccccc2C)c2ccc(CC(=O)NCc3ccc4c(c3)OCO4)cc2)c1
InChIKey: YSAXJQKLNSSNKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 506.6, ALogP 5.74, HBA 4, HBD 1, PSA 67.87, QED 0.33
Compound (SMILES): CC(C)c1ccccc1OC(=O)NCCc1ccc2ccccc2c1
InChIKey: PCNJGBMWAZRVEA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.43, ALogP 5.29, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1cc(SCC(F)(F)C(F)F)c(OC)cc1CCN.Cl
InChIKey: WHNHKJUUYXAYHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.34, ALogP 3.2, HBA 4, HBD 1, PSA 44.48, QED 0.59
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C#N)cc2)NC1=O
InChIKey: FLUVWHWXURJLOT-NPEUYAIASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 627.83, ALogP 4.79, HBA 5, HBD 4, PSA 140.19, QED 0.21
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2ccccc2OCc2ccc(Cl)c(Cl)c2)c(N)n1
InChIKey: YBAPZJOPFSGUQY-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 449.3, ALogP 3.52, HBA 8, HBD 3, PSA 156.21, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: AEXRHBKKPSUUGG-HMFYYSEISA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1177.46
Compound (SMILES): COc1cccc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)c1
InChIKey: KEHNMEVHIANGLI-LHVBDCGNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 344.2 nM (pChEMBL 6.460000038146973)
Descriptors: MW 578.47, ALogP 3.76, HBA 9, HBD 4, PSA 143.48, QED 0.23
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N
InChIKey: NGUNVBYQGKIOBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.29, ALogP 5.48, HBA 5, HBD 3, PSA 80.04, QED 0.53
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NCC4CCCC4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: LOAHRIPTAZQSQI-PQHGXVRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 554.78, ALogP 6.69, HBA 5, HBD 1, PSA 42.96, QED 0.39
Compound (SMILES): C[C@](O)(CN1CC2CCC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NTFLNERPVAQIGI-MORLXBONSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 110.5 nM (pChEMBL 6.960000038146973)
Descriptors: MW 501.48, ALogP 3.63, HBA 6, HBD 2, PSA 103.39, QED 0.61
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: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 406.43, ALogP 3.96, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIKey: INZZQBRQZLCJQA-MHZLTWQESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 586.74, ALogP 4.44, HBA 6, HBD 2, PSA 103.03, QED 0.38
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)Cc4ccc5ccccc5c4)C(=C)[C@@H]3C[C@H]12
InChIKey: WQRIBDAAVCPHTR-MKUPNNEXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human THP-1 cells assessed as inhibition of nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 40 mins and further stimulated with nigericin for 40 mins by ELISA method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.52, ALogP 5.16, HBA 4, HBD 0, PSA 52.6, QED 0.39
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCN)c2n1
InChIKey: GRHLTGBIOGHCBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.9, ALogP 3.48, HBA 7, HBD 2, PSA 98.72, QED 0.51
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CCOCC1)CCCCCOc1ccccc1CN3
InChIKey: GFGOTJJNMBEDMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells 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 = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 464.61, ALogP 4.66, HBA 8, HBD 1, PSA 76.81, QED 0.6
Compound (SMILES): Cc1cccc([C@H](C)C[C@H](C)CO)c1/C=C/C=C/C(=O)O
InChIKey: QJWQDNUJHNJRJI-YYFFUPGQSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Mus musculus
UniProt: Q04207
Assay: Binding affinity to NF-kappaB p65 in mouse RAW264.7 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 44660 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.39, ALogP 3.77, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): c1cc(-c2ccc3nc(N4CCOCC4)ncc3c2)nc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: OQQVOEIHXDPVKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of STK17A (unknown origin) in presence of ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.57, ALogP 3.08, HBA 9, HBD 2, PSA 91.33, QED 0.46
Compound (SMILES): COc1cc(SCCCCF)c(OC)cc1CCN
InChIKey: BILSBDMCLLFSAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]LSD from human 5-HT2A receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 287.4, ALogP 3.05, HBA 4, HBD 1, PSA 44.48, QED 0.56
Compound (SMILES): Clc1ccc(CCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: ZOMNRMXCKMIXJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.88, ALogP 5.25, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(F)cc2)C(=O)N1
InChIKey: JDJQMEZULRSMHF-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 260.22, ALogP 1.13, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@H]2C1)Oc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: LPMLTTKUOMGTOC-ZFWWWQNUSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 531.92, ALogP 2.51, HBA 8, HBD 1, PSA 109.88, QED 0.54
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: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) by HotSpot assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 528.57, ALogP 3.48, HBA 10, HBD 3, PSA 134.86, QED 0.33
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)NCc2ccc(C(=O)NO)cc2)c2nccn2c1
InChIKey: AITXPHCZKQSXTI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 5.44 nM (pChEMBL 8.260000228881836)
Descriptors: MW 400.44, ALogP 3.36, HBA 5, HBD 3, PSA 95.73, QED 0.35
Compound (SMILES): CC(c1nn(-c2cccnc2)c2cc(Cl)ccc12)n1ncc2c(N)ncnc21
InChIKey: RXPMVBRUZZCEKM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 390.84, ALogP 3.41, HBA 8, HBD 1, PSA 100.33, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(OC)cc4)cc3F)ncnc2cc1OC
InChIKey: OILJEFBGJRVZNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.63, ALogP 6.67, HBA 7, HBD 2, PSA 111.67, QED 0.19
Compound (SMILES): Nc1nc(N)c(C(C[N+](=O)[O-])c2cccc([N+](=O)[O-])c2)c(N)n1
InChIKey: XBQABNOVAOMNEZ-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 319.28, ALogP 0.54, HBA 9, HBD 3, PSA 190.12, QED 0.52
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(Cl)c(Cl)c2)CCCCC1)Oc1ccccc1
InChIKey: DKLHZIQRSGHFBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 1617 nM (pChEMBL 5.789999961853027)
Descriptors: MW 407.3, ALogP 5.42, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C(=O)c1ccco1
InChIKey: XZQGQUXPVUGRQK-LRSOKBAUSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.55, ALogP 5.17, HBA 5, HBD 4, PSA 133.3, QED 0.15