lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]c1ccc2c(N3C[C@@H](C)N4Cc5nc(N6C[C@@H]7C[C@H]6CN7)ccc5[C@H]4C3)ccc(C#N)c2n1
InChIKey: XUVVUMSWVNHLDH-PJNBYRSHSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Inhibition of human TLR9 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.55, ALogP 2.82, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): O=C(CCCCCCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
InChIKey: WRIKHSDOGYQBSJ-KIIKPOHQSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at human glycine receptor subunit alpha-1beta expressed in human tsA201 cells assessed as reduction in glycine-induced response incubated for 30 mins by fluorescence-based FLIPR membrane potential blue assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1259.73
Compound (SMILES): COc1ccc(C(=O)C=CNc2cc(-c3ccccc3)nn2-c2ccccc2)cc1
InChIKey: CUVLPOCXZYLQBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin)
Measurement: IC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 395.46, ALogP 5.36, HBA 5, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): N=C(N)NCCCCC(=O)NC1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RAANBNBBMKHHCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 630.84, ALogP 4.03, HBA 6, HBD 5, PSA 146.89, QED 0.13
Compound (SMILES): CC(C)CCc1cccc(C(=O)Nc2c(O)c3ccc(-c4cccc5ccccc45)cc3oc2=O)c1
InChIKey: XEAULLCUBVRART-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 477.56, ALogP 7.16, HBA 4, HBD 2, PSA 79.54, QED 0.25
Compound (SMILES): Cc1ccn(-c2nc(-c3cc(S(=O)(=O)NCC(C)(C)O)ccc3C)cnc2N)n1
InChIKey: SLRRISSZIWWELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.51, ALogP 1.58, HBA 8, HBD 3, PSA 136.02, QED 0.55
Compound (SMILES): N#Cc1cc(COc2ccc(C(F)(F)F)cc2Cl)cc(C(=O)O)c1
InChIKey: LVVXGZHNCFJNKF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 100 uM of conjugated bilirubin by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.7, ALogP 4.51, HBA 3, HBD 1, PSA 70.32, QED 0.88
Compound (SMILES): Cc1cc(OCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)nc(N2CCN(c3ccccc3)CC2)n1
InChIKey: HCPUUCAURFCUCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 506.59, ALogP 1.92, HBA 10, HBD 1, PSA 132.36, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)N2CC(C(N)=O)Oc3ccccc32)cc1
InChIKey: LNKCWKZBKUCUBC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 311.34, ALogP 2.28, HBA 3, HBD 2, PSA 84.66, QED 0.89
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4ccccc43)C[C@@H]21
InChIKey: DWNULWBSCIJVRK-DNCGZWEUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 393.92, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.66
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(CC4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MFMGCNRBRYJVAT-OYDLWJJNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.72, ALogP 4.69, HBA 7, HBD 3, PSA 78.24, QED 0.51
Compound (SMILES): N[C@H]1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCc2ccccc2)C1
InChIKey: CKUYVNUTAMQXJN-VXESANQCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) assessed as inhibition constant
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 401.46, ALogP 2.55, HBA 4, HBD 2, PSA 67.59, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: XTWBDQYZPFVIHX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs in presence of 5 uM rifampicin by luciferase reporter assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.93, ALogP 4.37, HBA 6, HBD 0, PSA 74.08, QED 0.63
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: TYHPXLGSETWUHC-KQQMQGIYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 795.95, ALogP 3.21, HBA 6, HBD 9, PSA 237.18, QED 0.04
Compound (SMILES): CCCCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: SBHBYDQTIOOFNY-BKUYFWCQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.49, ALogP 5.34, HBA 5, HBD 1, PSA 82.06, QED 0.45
Compound (SMILES): CC(C)c1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XMYROHLCJWMOSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 361.47, ALogP 2.19, HBA 4, HBD 3, PSA 101.29, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-c2cn(C)nc2C)n1
InChIKey: BCKQIDIXDOCRCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human U937 cells assessed as reduction in AKT phosphorylation preincubated for 30 mins followed by MIP1alpha stimulation for 3 mins by fluorescence analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.53, ALogP 1.79, HBA 8, HBD 3, PSA 136.02, QED 0.54
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIKey: FOCXWYINTPLCHG-CYBMUJFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from recombinant human dopamine transporter by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.35, ALogP 2.07, HBA 7, HBD 2, PSA 116.15, QED 0.66
Compound (SMILES): NS(=O)(=O)CC(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NCNRCEJPYGIIKM-QKNQBKEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as suppression of IL17 preincubated for 1 hr followed by CD3 and CD28 stimulation measured after 20 hrs by AlphaLISA method
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 634.57, ALogP 3.91, HBA 5, HBD 2, PSA 123.4, QED 0.37
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccccc23)cc1C1CCCC1
InChIKey: RAWJLYJQCYKFKV-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5S9
Assay: Inhibition of human CAMKK1 using CAMKKtide as substrate assessed as residual activity by [gamma-33P]-ATP assay relative to control
Measurement: IC50 = 5481 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.38, ALogP 4.65, HBA 3, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): CC(O)(c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c1)c1cccc(Br)n1
InChIKey: IZYVMHSGDZFGFW-CQCPRZHPSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution of SUMO2/3 proteins from nucleus to cytosol incubated for 4 hrs by immunofluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 614.5, ALogP 0.92, HBA 12, HBD 5, PSA 197.85, QED 0.17
Compound (SMILES): CN(C)CCCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: KSCYGLQJYYKMIV-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Inhibition of IL-15-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 644.67, ALogP 6.45, HBA 9, HBD 1, PSA 97.94, QED 0.11
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MXJPOFBPCRQRTD-IRTLDGDBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1693.99
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)C(c2ccc(Cl)cc2)C1=O
InChIKey: QYQJYIXAKHPKTG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Cbz-(Ac)Lys-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 20 mins by fluorimetric method
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.83, ALogP 3.52, HBA 4, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2C[C@@H](C)O[C@@H](C)C2)c1
InChIKey: BHKDTJDECRFNNM-KDURUIRLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110beta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.61, ALogP 2.55, HBA 8, HBD 1, PSA 102.88, QED 0.61
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCC2
InChIKey: MDJWPTPEQNDAHE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1a/GluN2A receptor expressed in HEK293 cells assessed as inhibition of glycine/glutamate-induced current measured at -60 mV holding potential by whole-cell patch clamp method
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 277.17, ALogP 3.46, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIKey: VGPGNWPIKCWAKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.44, ALogP 3.63, HBA 7, HBD 2, PSA 106.85, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: CQYMGEZWICPCQG-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: ARJDDVIWZWJQDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 429.52, ALogP 2.15, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: KFKTTWFWSXHPDS-WGFPFELBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 601.93, ALogP 6.07, HBA 3, HBD 3, PSA 72.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: KVNGRUIHOVASGF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 466.59, ALogP 5.85, HBA 4, HBD 0, PSA 38.35, QED 0.31
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: LVDVUOBGQYBTCL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.39, ALogP 4.74, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human PIM1 using ARKRRRHPSGPPTA as substrate measured after 1.5 hrs by ADP hunter plus assay
Measurement: IC50 = 22.27 nM (pChEMBL 7.650000095367432)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VNIRWICCNVEOGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2c2cc(C(=O)O)c(=O)oc12
InChIKey: CMQPAVILLUFNAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: PHDGOHCUXHUAGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.35, ALogP 1.36, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cnccc43)C[C@@H]21
InChIKey: XPWLJXVUAOISOS-WZAZPGKFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIKey: JLHUINFRYGKMQX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 406.49, ALogP 2.42, HBA 8, HBD 1, PSA 101.72, QED 0.69
Compound (SMILES): O=C(O)c1cc2c(ccc3cc(C(=O)O)c(=O)oc32)oc1=O
InChIKey: PLCUPSAHNNURAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as reduction in dynamic mass redistribution response in presence of GPR35 antagonist ML-145 by DMR assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 302.19, ALogP 1.3, HBA 6, HBD 2, PSA 135.02, QED 0.53
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)s1
InChIKey: GZDFPDSMIHMTRU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant human full length CDK1/Cyclin B using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 395.54, ALogP 3.41, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: OWOKTERNACGBKN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal Grp94 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.59, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4Cl)CC3)noc2c1
InChIKey: HBSZYLFXYCHZJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin)
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 472, ALogP 5.86, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: QGVNUYNSVZPTSH-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1591.89
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: FVWUMHZBINFJDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human RXRgamma transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.66, ALogP 5.99, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JUGGQEDMUHVUJO-GFMRDNFCSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 by stopped-flow CO2 hydration assay
Measurement: Ki = 18070 nM (pChEMBL 4.739999771118164)
Descriptors: MW 428.9, ALogP 4.33, HBA 5, HBD 2, PSA 95.83, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOc3cccc2c3)cc1OC
InChIKey: GWXXZRRJFTVQCB-LSFNHRITSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP12 (unknown origin) expressed in Escherichia coli BL21 (DE2) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: GFQDXSUJWFUHQT-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 446.93, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2
InChIKey: OEWUSAJPHBVLOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of full length recombinant GST-tagged human VPS34 expressed in baculovirus expression system using PI/PS as substrate incubated for 60 mins in presence of ATP at Km concentration by luminescence assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 406.51, ALogP 3.94, HBA 5, HBD 1, PSA 54.56, QED 0.56
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: RWSPEIGAKLYTJY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPARgamma expressed in monkey CV1 cells assessed as receptor transactivation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 5.01, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)C1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: LGDCOYCPANTWSM-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of N-terminal GST-tagged human recombinant full length HDAC5 expressed in baculovirus-infected Sf9 cells assessed as reduction in 7-amino-4-methylcoumarin release measured every 5 mins by fluorescence based analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 416.4, ALogP 3.76, HBA 5, HBD 1, PSA 71.26, QED 0.69
Compound (SMILES): Nc1ccc(-c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)cc1
InChIKey: ACTYGNXJGLFMRG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate pretreated for 60 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 456.86, ALogP 6.28, HBA 6, HBD 3, PSA 88.75, QED 0.31
Compound (SMILES): CN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: KTDJRDJKLJSFRX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.49, ALogP 0.04, HBA 10, HBD 1, PSA 132.36, QED 0.58
Compound (SMILES): NCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: IUBUAUMVMHQORA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG stably expressed in HEK293 cell membranes measured after 90 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 315.76, ALogP 2.74, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c(C)[nH]c2ccc(OC)cc12)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FIBXGIRQFZKTBU-BVAGGSTKSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human FLAG-tagged HDAC3 expressed in human HEK293F cells co-expressing His6-tagged SMRT (1 to 899 residues) using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.67, ALogP 5.52, HBA 6, HBD 4, PSA 130.94, QED 0.17
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cn4)n3c2)o1
InChIKey: BFKCQNVNPUJABZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 562.68, ALogP 4.87, HBA 11, HBD 0, PSA 106.3, QED 0.26
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(C#N)cnc43)C[C@@H]21
InChIKey: ODPZRJZWCJGATK-IAZBLINFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.92, ALogP 4.36, HBA 5, HBD 1, PSA 83.6, QED 0.67
Compound (SMILES): COc1ccc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)c(F)c1F
InChIKey: INLXRJLYIMPNFU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of recombinant full length GST-tagged PDE1A (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.56, ALogP 4.71, HBA 5, HBD 0, PSA 48.38, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C)cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DCGIAJAQAHNXRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 536.62, ALogP 1.93, HBA 11, HBD 1, PSA 141.59, QED 0.35
Compound (SMILES): O=C(NCC(F)F)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: JLOWBCPGKBVSGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 450.87, ALogP 5.62, HBA 5, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3ncc(-c4ccc(CN(C)C)cc4)n3c2)o1
InChIKey: CZIXXCVLEHVEBZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged FLT3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 561.69, ALogP 5.47, HBA 10, HBD 0, PSA 93.41, QED 0.24
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1Cl
InChIKey: QCMHYFHXVUODRD-NXNYUAIASA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR-gamma expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): Fc1cc(-c2cncc(C(F)F)c2)cc2c1ncc1nnc(C3CCOCC3)n12
InChIKey: AULMMGPUTSYLNS-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full-length N-terminal FLAG-tagged human ATM expressed in HEK293-6E cells using biotin-PEG2-SVEPPLSQETFSD as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.38, ALogP 4.31, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-n2ncc(-c3ccc(C#N)cc3)c2O)nc1
InChIKey: SSROFKXFIOXOLV-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant full length human N-terminal 6His-tagged PHD3 expressed Escherichia coli using HIF1/C35 complex as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 369.41, ALogP 2.27, HBA 7, HBD 2, PSA 120.9, QED 0.71
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(I)c(F)c4)CC3)c2n1
InChIKey: KLPNELPTKNRMMW-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.39, ALogP 4.18, HBA 5, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): COc1cccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)c1
InChIKey: VVURKQBQHYHEMC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of wild type partial length human ROCK1 (M1 to R415 residues) expressed in mammalian expression system by Euro-fins kinase profiler assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): Cc1cc2nc3n(c(=O)c2cc1NCc1cccc(Br)c1O)CCC3
InChIKey: USWKFGHOSRPPQF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 42) self-induced aggregation measured after 48 hrs by ThT flourescence assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 400.28, ALogP 3.73, HBA 5, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(SC)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: XLHXAKNUXURIJF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 541.46, ALogP 7.21, HBA 7, HBD 2, PSA 85.37, QED 0.18
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: JCOWJJBYVFZCKK-ACTIEUSLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll and rGFP-CAAX assessed as induction of recruitment of Galpha12 to cell membrane using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1635.94
Compound (SMILES): COc1cc2ncnc(-c3c(-c4ccccc4)n(Cc4ccccc4Br)c4ccccc34)c2cc1OCCCN1CCOCC1
InChIKey: WSOJDUFWINGDJI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 (unknown origin) expressed in HEK293T cells assessed as reduction in colchicine IC50 at 2 uM pre-incubated for 4 hrs followed by colchicine addition and measured after 72 hrs by MTT assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 663.62, ALogP 7.84, HBA 7, HBD 0, PSA 61.64, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: BUYGAWGKHIMJKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of full length human CA9 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3175 nM (pChEMBL 5.5)
Descriptors: MW 363.39, ALogP 0.53, HBA 5, HBD 1, PSA 113.92, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)CN(C=O)C2C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZDHFRWUXYBOYAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Scintillation Proximity Assay (SPA: The scintillation proximity assay (SPA) was run in white polystyrene flat-bottom 384-well plates (Greiner, cat. No. 781075). Assays were carried out in 40 i1 reaction volumes. Various concentrations of test ligands in 0.4 microlitres of DMSO were added to assay plates using an acoustic liquid dispenser. 4 nM purified Nâ(HN)6-GST-TCS-hRORÎ³ (258-518) was mixed with 40 micrograms Yttrium oxide (YOx) glutathione SPA imaging beads in assay buffer (20 mM Tris, 150 mM NaCl, 10% Glycerol, 0.25% CHAPS, 1 mM TCEP) prior to adding 30 microlitres to test ligands. Assay plates were incubated for one hour at room temperature before adding 10 microlitres tritiated 2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide to test plates in assay buffer (final concentration, 25 nM). Test plates were incubated for 16 hours and read using a LEADseeker Multimodality imaging instrument.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 525.43, ALogP 2.56, HBA 5, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CN(C)C1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: CRZQSSHPSOLJFR-GJZUVCINSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ZFJFDRSQWHNSSJ-NZKHRDNMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 871.78, ALogP 2.66, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1
InChIKey: KPYGATPBCJCPEJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 enzyme using polydeoxy-inosine polydeoxy-cytosine DNA as substrate incubated for 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 601.71, ALogP 4.43, HBA 11, HBD 4, PSA 146.9, QED 0.15
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccc(C(F)(F)F)cc32)cc1
InChIKey: NLSSVOKSELRTJW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 432.42, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): COc1ccc(-c2n[nH]cc2N2CCNCC2)cc1
InChIKey: LOGYUXUBXWIFBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed as reduction in cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.32, ALogP 1.49, HBA 4, HBD 2, PSA 53.18, QED 0.88
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCN(C)CC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: UGODXHKPBLIJKJ-OYDLWJJNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 510.73, ALogP 4.56, HBA 7, HBD 2, PSA 86.52, QED 0.57
Compound (SMILES): Cn1c(Cc2nn(CCC(=O)O)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: BUJOWFVQKSZAON-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL2-induced STAT3 phosphorylation in human NK92 cells incubated for 30 mins followed by IL-15 stimulation and measured after 1 hr by alphascreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 631.59, ALogP 5.97, HBA 9, HBD 2, PSA 132, QED 0.12
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1
InChIKey: SZEOXTMGYZKQHV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 (AA34 to 660) assessed as cleavage of fluorescent substrate using 390 MMP FRET as substrate incubated for 30 mins by biochemical assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 390.87, ALogP 1.76, HBA 4, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): Fc1ccc(C2(Cn3cncn3)COC(c3ccc(-c4cccc(F)c4)cc3)=N2)cc1
InChIKey: GRRCEUHIAGYRDK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsome incubated for 10 mins in the presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.43, ALogP 4.6, HBA 5, HBD 0, PSA 52.3, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCNC(=N)N)NCCN1CCN(C(=O)CCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JQJQAWUAAMNTIT-DCZAANBCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 888.09, ALogP -0.22, HBA 12, HBD 9, PSA 280.52, QED 0.06
Compound (SMILES): Cn1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: FSELUFUYNUNZKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity towards CDK13 (unknown origin) by Discover X assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.37, ALogP 3.18, HBA 10, HBD 2, PSA 114.6, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BFBROVVYIPVQJI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 674.75, ALogP 6.14, HBA 11, HBD 0, PSA 118.15, QED 0.09
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)COCc2cn(CCOc3ccc(N(Cc4cccc(O)c4Cl)CC4(c5ccccc5F)CCCC4)cc3)nn2)C(C)(C)C)cc1
InChIKey: NXKMNXKOYWLNIY-XRVIMFNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha D538G mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1035.68
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCCCc4cn(Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: BECCUKCZBHNIBT-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 cells assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 615.69, ALogP 6.87, HBA 9, HBD 0, PSA 105.68, QED 0.1
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KMXXQTFGOXONQX-ZBMOXSJNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay relative to control
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 854.79, ALogP 4.2, HBA 6, HBD 6, PSA 185.51, QED 0.06
Compound (SMILES): CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(N)c4)c4c(N)ncnc43)C2)CC1
InChIKey: YFVCYTODGMGPAD-IYBDPMFKSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of CCDC6-RET fusion protein (unknown origin) expressed in human LC-2-ad cells assessed as reduction in cell proliferation incubated for 6 days by d CellTiter Glo assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 439.95, ALogP 2.78, HBA 7, HBD 2, PSA 106.3, QED 0.61
Compound (SMILES): C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccc(cc3)OCCCCCCCC(=O)N3CCC[C@H]3C(=O)N2)CO1
InChIKey: KDMVHKJIOZDWAT-GDDXUJBHSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overexpressing ABCB1 using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 589.73, ALogP 3.52, HBA 6, HBD 2, PSA 117.34, QED 0.5
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: DINHQMAZFSERAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 by stopped-flow CO2 hydration assay
Measurement: Ki = 141.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.42, ALogP 1.11, HBA 8, HBD 2, PSA 145.75, QED 0.61
Compound (SMILES): CSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: AZSLZMAUZIBWOG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 394.52, ALogP 5.33, HBA 5, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): CCc1cc(Nc2nc(NCc3ccc(Cl)cc3OC)nc3cccc(OC)c23)n[nH]1
InChIKey: ACLLLJSNOCYQOJ-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of recombinant human ZIPK (1 to 290 residues) using KKLNRTLSFAEPG substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 438.92, ALogP 4.94, HBA 7, HBD 3, PSA 96.98, QED 0.36
Compound (SMILES): O=C1NCc2c1cc(O[C@@H]1CCN(C(=O)C3CC3)C1)cc2-c1cnc(F)c(O)c1
InChIKey: QYTNVFFEEZRLCW-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by HTRF assay
Measurement: IC50 = 1087 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.41, ALogP 2.23, HBA 5, HBD 2, PSA 91.76, QED 0.77
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: OMSYWTFGLFSMBY-IEZKXTBUSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 513.58, ALogP 4.13, HBA 4, HBD 5, PSA 145.51, QED 0.22
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MSWOWUREQODTRO-LQGLAIQGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 2, PSA 96.17, QED 0.43