lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCCCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cccc1c2
InChIKey: JGSRURALHADGHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 479.63, ALogP 7.11, HBA 5, HBD 1, PSA 63.05, QED 0.3
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc([C@](C)(O)CCO)cc3)cn12
InChIKey: SSRCPYMXFHISQW-GOSISDBHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) using biotinylated NAD and NAD as substrate assessed as inhibition of auto-PARsylation incubated for 150 mins by TR-FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 312.37, ALogP 2.19, HBA 4, HBD 3, PSA 77.73, QED 0.69
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: NWYMNUYUDBBQTQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 471.99, ALogP 5.71, HBA 4, HBD 1, PSA 66.81, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4ccccc4)c(C)s3)cs2)cc(OC)c1
InChIKey: KRDRSHGJSDNOHL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 912.58 nM (pChEMBL 6.039999961853027)
Descriptors: MW 409.54, ALogP 6, HBA 7, HBD 1, PSA 56.27, QED 0.42
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccc(F)cc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: VDPQATJURMCMDU-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.49, ALogP 4.66, HBA 6, HBD 2, PSA 113.92, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)cc1)NO
InChIKey: DOKZSZOGYUKABQ-KPKJPENVSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 536.54, ALogP 3.3, HBA 6, HBD 3, PSA 124.2, QED 0.21
Compound (SMILES): CC(C)=CCc1ccc(O)c([C@@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
InChIKey: JIIKZACQDAPJRU-QHCPKHFHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of african green monkey SOAT1 expressed in CHO cells assessed as reduction cholesteryl ester synthesis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.46, ALogP 4.08, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): CCOC(=O)CCCc1ccc(N/C=N/O)cc1
InChIKey: HJEKWTVRPSQJRV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 using Luciferin CEE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 2.4, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): CCS[C@H]1CC[C@@H](N(C)CC(=O)Nc2ccc(C)c(C)c2)C1
InChIKey: GBDWBLMTSCWWNJ-SJORKVTESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from D4 (unknown origin) receptor expressed in HEK293T cells assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.5, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: OJIHELHNRHXZIF-HTXNQAPBSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 911.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 405.44, ALogP 1.2, HBA 7, HBD 2, PSA 142.37, QED 0.26
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)S
InChIKey: IMIDYBQMXWFUIG-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.49, ALogP 2.98, HBA 5, HBD 3, PSA 84.23, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(CC(=O)OCCOc2cc(/C=C\c3cc(OC)c(OC)c(OC)c3)ccc2OC)cc1)c1ccc(OC)cc1
InChIKey: DMYVJNQAJVBXBM-KHPPLWFESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorometric assay
Measurement: IC50 = 22370 nM (pChEMBL 4.650000095367432)
Descriptors: MW 749.79, ALogP 8.44, HBA 12, HBD 1, PSA 129.24, QED 0.04
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCCCCCCCCCN(C)Cc1cccc(O)c1
InChIKey: QMEQQKSEEYBQTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 76520 nM (pChEMBL 4.119999885559082)
Descriptors: MW 478.68, ALogP 7.2, HBA 5, HBD 1, PSA 54.7, QED 0.16
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)CC2)c1
InChIKey: PIFQMAQSAUVRLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 449.5, ALogP 4.57, HBA 5, HBD 1, PSA 56.67, QED 0.62
Compound (SMILES): O=C(N1CCN2CCC1CC2)n1nc(-c2ccc(F)cc2)c2c1COCC2
InChIKey: CDUXPGVKEOGWKB-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition of GCS in mouse fibroblast
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.43, ALogP 2.51, HBA 5, HBD 0, PSA 50.6, QED 0.77
Compound (SMILES): Cc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: KQERORPUPHLRGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 405.52, ALogP 2.05, HBA 7, HBD 1, PSA 97.19, QED 0.84
Compound (SMILES): O=C1C[C@@H](Cc2cnc[nH]2)CO1
InChIKey: URBYRAOLXWIITQ-ZCFIWIBFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Partial agonist activity at C-terminal NanoLuc tagged human muscarinic M3 receptor expressed in HEK293T cells using furimazine as substrate assessed as receptor activation preincubated with substrate for 1 min followed by compound addition and measured for 6 mins 27 sec by NanoBRET assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 166.18, ALogP 0.52, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): CC1Cc2ccccc2N1C(=O)NCCCCN(C)[C@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: CXVWRWOFYFBNKU-OZBJMMHXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2 receptor assessed as increase in cAMP accumulation
Measurement: EC50 = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 433.56, ALogP 3.13, HBA 4, HBD 2, PSA 73.37, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1
InChIKey: TYTLARZOLKJSJU-JTHBVZDNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 428.54, ALogP 4.3, HBA 4, HBD 4, PSA 110.24, QED 0.4
Compound (SMILES): CC[C@@H]1CN(Cc2cc(C)cc(CC(=O)O)c2)CCN1c1nc2ccc(C(F)(F)F)cc2s1
InChIKey: ZBKXSRSXIGZPCY-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 477.55, ALogP 5.35, HBA 5, HBD 1, PSA 56.67, QED 0.52
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIKey: URUYNFLFXWMQIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 368.46, ALogP 3.13, HBA 6, HBD 0, PSA 62.47, QED 0.7
Compound (SMILES): Nc1ncc(-c2cc(N3CCC(F)(F)C3)nc(N3C[C@H]4C[C@@H]3CO4)n2)nc1OC(F)F
InChIKey: AVWDJSXSWJBVBP-NXEZZACHSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of human DLK expressed in HEK cells assessed as reduction in phospho-c-Jun level preincubated for 45 mins followed by doxycycline stimulation and measured after 24 hrs by MSD ELISA
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): CCCCc1ccc(C(=O)N2CCCc3cc(NS(=O)(=O)c4cc(Cl)c(C)cc4OC)ccc32)cc1
InChIKey: VDESPFDDJVHUND-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.09, ALogP 6.39, HBA 4, HBD 1, PSA 75.71, QED 0.37
Compound (SMILES): CC(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: LSKCLOVTKNMGQQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin aminoluciferin as substrate incubated for 25 mins by luminescence based assay
Measurement: IC50 > 22500 nM (pChEMBL 4.6479997634887695)
Descriptors: MW 403.46, ALogP 2.67, HBA 7, HBD 2, PSA 127.12, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C(C)(C)C)c3)c2C)c1
InChIKey: PCYGLTBEVVCTSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cccc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: FXYNHVQSAANDCY-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human SST1 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.51, ALogP 5.21, HBA 5, HBD 2, PSA 86.17, QED 0.46
Compound (SMILES): CN(CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-CNNODRBYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: OSUMYBVHUTVIMZ-UIICDIJFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK1/2 phosphorylation level incubated for 2 hrs by MSD assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 615.66, ALogP 5.52, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
InChIKey: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulator activity at GluN2B NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.66, ALogP 2.98, HBA 5, HBD 0, PSA 63.61, QED 0.82
Compound (SMILES): COc1cc(F)c([C@@H]2CN(CC3CC3)C(=O)[C@H]2NC(=O)NC2(c3cccc(C)n3)CC2)c(F)c1
InChIKey: DAYFGKINFDGJBM-JTSKRJEESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.52, ALogP 3.37, HBA 4, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): Cc1nc2cc(NC(=O)c3cc4sc(N5CCC(C(=O)N(C)C)CC5)nc4s3)ccc2o1
InChIKey: AIMDOKRPWXBXFC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 469.59, ALogP 4.36, HBA 8, HBD 1, PSA 91.57, QED 0.48
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CC(C)(C)CC3
InChIKey: NJZNNXDITCGBSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 410.54, ALogP 4.07, HBA 6, HBD 0, PSA 62.47, QED 0.64
Compound (SMILES): C=CC(=O)N1CCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1c(OCCCF)cc2F
InChIKey: FYOKMYZVCLTWDU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 531.61, ALogP 6.81, HBA 6, HBD 1, PSA 72.28, QED 0.23
Compound (SMILES): Cc1ccc(Sc2cc(C(=O)N3Cc4ccccc4C3)ccc2O)cc1C
InChIKey: AXEQZLWHIYQNKM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 375.49, ALogP 5.32, HBA 3, HBD 1, PSA 40.54, QED 0.67
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: LJQVZLFSJBQAQB-ROUUACIJSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 514.54, ALogP 4.3, HBA 7, HBD 2, PSA 92.27, QED 0.4
Compound (SMILES): COCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: PPWSKWDOMYLZPK-VEIFNGETSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity against recombinant human adrenergic alpha1A receptor expressed in Rat1 cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 468.99, ALogP 2.87, HBA 6, HBD 1, PSA 76.46, QED 0.52
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: BBPNHCYTOLQTJQ-ZNOUKXQUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.71, ALogP 6.26, HBA 3, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1
InChIKey: BJZUEYWNYFPRSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 412.47, ALogP 3.68, HBA 5, HBD 1, PSA 88.85, QED 0.69
Compound (SMILES): CC[C@](C)(O)C#Cc1cc2c(cn1)cnn2-c1ccnc(N)n1
InChIKey: WZLQQYUWMGFXDE-INIZCTEOSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of TTBK2 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 308.35, ALogP 1.31, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: SPEYZCWXIXFLRS-FIXZTSJVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 2146.54
Compound (SMILES): COc1cc(C(=O)[N-]S(=O)(=O)c2ccc(-n3nc(C(F)(F)F)cc3-c3ccc(C)cc3)cc2)ccc1[O-].[Na+].[Na+]
InChIKey: NQHQSRIKOQLGPT-UHFFFAOYSA-L
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 531.51, ALogP 4.7, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): CN(C)CC1CN(C(=O)Cc2cc(F)c(F)cc2F)CCC1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2C2(CCCCC2)C1C
InChIKey: LOEKKSRIIAJKNW-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Antagonist activity at human FSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 424.97, ALogP 5.87, HBA 2, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cc1onc(-c2ccccc2)c1/C=C/c1ccc(CNC(=O)C(C)(C)S)cc1
InChIKey: IQEYSQCGFQVIBG-BUHFOSPRSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant HDAC3/NCOR2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.52, ALogP 5.15, HBA 4, HBD 2, PSA 55.13, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: IAXCNIQXUZSRMN-XVNBXDOJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Competitive inhibition of recombinant human MAO-A using tyramine hydrochloride as substrate by Ampliflu red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 284.29, ALogP 3.49, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3F)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FFCNMKMMYJYENY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 416.44, ALogP 5.21, HBA 4, HBD 3, PSA 82.28, QED 0.37
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](C)C2)c1
InChIKey: HVXGLCUTIOCPRK-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NCc2ccccc2)C1
InChIKey: QEYPINFPGIXPDO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 532.52, ALogP 3.35, HBA 5, HBD 1, PSA 59.13, QED 0.57
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): Clc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: GUGCCAUPCRJXRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.01, ALogP 6.17, HBA 7, HBD 1, PSA 50.28, QED 0.39
Compound (SMILES): O=C(Nc1cnccc1OCCO)c1ccnc(NC(=O)C2CC2)c1
InChIKey: NOZZORCJVZKEHP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 342.36, ALogP 1.45, HBA 6, HBD 3, PSA 113.44, QED 0.7
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c2)[C@@H](O)[C@H]1O
InChIKey: LANDRQOXIPAOFZ-SWQDORGXSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full-length human DNMT2 expressed in bacteria assessed as apparent dissociation constant by ITC method
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.93, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.25
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@H](CCCCN)NC(C)=O
InChIKey: VQPPYGLVVXVNPW-IBGZPJMESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of SIRT6 (unknown origin) deacetylase activity assessed as demyristoylation
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 355.57, ALogP 3.66, HBA 3, HBD 3, PSA 84.22, QED 0.35
Compound (SMILES): COc1ccc(C#Cc2cccc3cc(C(C)Nc4ncnc5[nH]cnc45)n(-c4ccccc4)c(=O)c23)cc1
InChIKey: GKTONYLGKRMRDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Antagonist activity at PI3Kbeta (unknown origin) using PIP2 as substrate in presence of ATP incubated for 30 to 60 mins by ADP-glo based luminescence assay
Measurement: IC50 = 109.23 nM (pChEMBL 6.960000038146973)
Descriptors: MW 512.57, ALogP 5.24, HBA 7, HBD 2, PSA 97.72, QED 0.31
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5ccsc5c4)nn32)CC1
InChIKey: GOLVRUHMODBSGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 63.3 nM (pChEMBL 7.199999809265137)
Descriptors: MW 465.58, ALogP 3.65, HBA 7, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CCNc1cc(Nc2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2OC)nc2[nH]cc(C(F)(F)F)c12
InChIKey: FKRHOHUJMCOWDZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 71.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 546.59, ALogP 4.7, HBA 7, HBD 3, PSA 94.75, QED 0.4
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]cc(C#N)c3c21
InChIKey: PFZVRMSUBHGEID-DOMZBBRYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 346.39, ALogP 2.71, HBA 5, HBD 1, PSA 101.5, QED 0.77
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: ONDHMIHMLOLKDQ-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 345.83, ALogP 2.72, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): O=C1C(Nc2cccc(OC(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: JAGCQTZNUQROMH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.46, ALogP 4.41, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): CNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CEJCUDWNNDQGSJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 423.52, ALogP 4.18, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc([N+](=O)[O-])cc4)n3)cc2C(F)(F)F)CC1
InChIKey: PCZLHHXHFHLORK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Binding affinity to Mycobacterium tuberculosis recombinant N-terminal His-tagged PknB (1 to 331 residues) expressed in Escherichia coli DH5alpha cells by microscale thermophoresis analysis
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Br)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: KQHFLVUZTSDWHK-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Binding affinity to full-length human DNMT2 expressed in bacteria assessed as apparent dissociation constant by ITC method
Measurement: Kd = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 631.42, ALogP -0.81, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nc(=O)[nH]o3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: SQJLSONUOZSTDQ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 532.6, ALogP 6.95, HBA 5, HBD 3, PSA 109.25, QED 0.23
Compound (SMILES): CCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: XCYWVZRLAGYWAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.52, ALogP 3.04, HBA 8, HBD 1, PSA 142.07, QED 0.5
Compound (SMILES): Nc1cc(F)cc(-c2ccc(O)c(C(=O)C3CCc4ccccc43)c2)c1O
InChIKey: VSEVSZZZZPLJHX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Inhibition of CypB (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 363.39, ALogP 4.4, HBA 4, HBD 3, PSA 83.55, QED 0.37
Compound (SMILES): O=C1CN(Cc2ccc(C(=O)NO)cc2)C(=O)[C@@H](Cc2ccccc2)N1
InChIKey: YLHXBAYJVIMROT-MRXNPFEDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Fluor de lys as substrate by fluorescence based analysis
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.38, ALogP 0.88, HBA 4, HBD 3, PSA 98.74, QED 0.55
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cn3ccc4ccccc43)CC2CN(C)C)c1
InChIKey: PESYYVDGTBMCFO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 4055 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.54, ALogP 2.95, HBA 5, HBD 1, PSA 57.94, QED 0.66
Compound (SMILES): O=C(NNCCCC1CCCC1)c1ccc(Br)cc1
InChIKey: SYMKTBFFFIYEDY-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: HDAC Inhibition: These SAR data indicate that a tripartite structure of this scaffold with a central C(O)NHNH unit flanked by a phenyl group and a short aliphatic chain increases HDAC inhibition. As for the phenyl group, the presence of a relatively bulky substituent at the para position relative to the carbonyl group also affords potent HDAC inhibitors.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.25, ALogP 3.65, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2cccc(Br)c2)c2ccccc2)cc1
InChIKey: GKDSLRGHAAFGPK-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 468.31, ALogP 3.68, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)c1c(Oc2ccc(CN)cc2Cl)ccc2c1B(O)OC2
InChIKey: ZIIWGJMMDJWIKB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Competition Binding Assay: Phosphorylation of activity of ROCK1 and ROCK2 and those of other kinases, AKT1, GRK2, PKA, PKCa and RSK1 were performed by Reaction Biology (Malvern, Pa.) (Ma et al., 2008) The ROCK1 enzyme tested was GST[1-535] ROCK1 (Genbank, NP 005397), ROCK2 was GST[5-554] (Genbank, 3327051). For the kinase assay buffers contained 20 mM Hepes, 10 mM MgCl2, 2 mM DTT, 0.02 mg/mL BSA, 0.1% DMSO, 1 mM EGTA, 0.02% Brij-35, 10 uM ATP, [γP33]-ATP and for ROCK enzymes, 20 uM long S6-peptide (32 amino acids length). Appropriate substrates and activation was applied for the other kinases tested. Each enzyme was preincubated with test compound for 15 min., and the reaction started by addition of ATP. Samples were incubated at room temperature for 120 min, and applied to P81 ion exchange paper and washed extensively; the radioactive content of the filters were determined.
Measurement: IC50 = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 331.61
Compound (SMILES): CN(CC[C@@H]1CC[C@@H](CNC(=O)c2cc3ccccc3[nH]2)C1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: UWXLBLFCZDJRKI-NNMXDRDESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 471.61, ALogP 3.9, HBA 4, HBD 3, PSA 85.92, QED 0.38
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(N[C@H](CC)C(N)=O)c2C#N)cc1
InChIKey: OZMTYRUNCOMFJT-JOCHJYFZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.53, ALogP 4.91, HBA 6, HBD 2, PSA 113.92, QED 0.39
Compound (SMILES): CC(C)n1nc(N2CCOCC2)c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc21
InChIKey: XXHWNVXLWADDQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/del (746 to 750 residues) mutant autophosphorylation in human PC-9/ER1 cells harboring harboring EGFR T790M/del (746 to 750 residues) mutant preincubated for 60 mins followed by EGF stimulation and measured after 8 mins by SULFO-TAG based electrochemiluminescent assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.6, ALogP 2.59, HBA 12, HBD 1, PSA 132.95, QED 0.4
Compound (SMILES): COCCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: AKUMOHXAIHNVPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.52, ALogP 2.27, HBA 9, HBD 1, PSA 151.3, QED 0.35
Compound (SMILES): Cc1cc2c(nc(O[C@@H](C)[C@@H]3CCCN3C)c3nnn([C@H]4CCN(C(=O)/C=C/CF)[C@H](CC#N)C4)c32)c(F)c1-c1ccc2cnn(C)c2c1
InChIKey: UQWDQBZPKOQVRO-WXBOBLNNSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIA PaCa-2 cells assessed as reduction in whole blood pERK level incubated for 4 hrs by HTRF assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 667.76, ALogP 5.81, HBA 10, HBD 0, PSA 117.99, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: NRUWIFGSWLNHJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 441.46, ALogP 3.6, HBA 4, HBD 1, PSA 92.83, QED 0.67
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(c2ccc3c(c2)CCCN3C(=O)c2ccco2)S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: BRQAUVNHEXRFHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 572.62, ALogP 4.2, HBA 8, HBD 0, PSA 152.55, QED 0.33
Compound (SMILES): Cc1cn(-c2ccccc2)c2ccc(C(=O)NS(C)(=O)=O)cc12
InChIKey: FIXIITTZIGLTCR-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.39, ALogP 2.63, HBA 4, HBD 1, PSA 68.17, QED 0.8
Compound (SMILES): CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccc(F)cc3C2)ccc1O
InChIKey: CRJBRLBNXARYEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to HSP90alpha (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.5, ALogP 4.92, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc3n(c2=O)C[C@@H]2C[C@H]3CN(C(=O)c3ccc4ccccc4c3)C2)c1
InChIKey: GHTLFIBIXBWORE-YKSBVNFPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5i subunit using Suc-LLVY-AMC as substrate measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 22120 nM (pChEMBL 4.659999847412109)
Descriptors: MW 503.56, ALogP 4.78, HBA 5, HBD 2, PSA 107.23, QED 0.42
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XZCZVUKTNGBHOF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 394.38, ALogP 4.02, HBA 4, HBD 2, PSA 83.98, QED 0.68
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3OC)cc2)nc2cnccc12)C(N)=O
InChIKey: BKGMBRCBFNCTSH-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 437.5, ALogP 4.52, HBA 6, HBD 2, PSA 113.92, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21
InChIKey: WUSXPLYESFHLLY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 502.49, ALogP 5.01, HBA 5, HBD 1, PSA 53.4, QED 0.49
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(COC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: MMUOGZOUFNQXMP-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 945.66, ALogP 13.28, HBA 5, HBD 2, PSA 76.92, QED 0.05
Compound (SMILES): CC(C)(C)c1coc(CSc2cnc(NC(=O)C3CCNCC3)s2)n1
InChIKey: OCBFHTQGXPIABP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 380.54, ALogP 3.66, HBA 7, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): C#Cc1cc(Nc2ccccc2C(=O)O)cc(C(F)(F)F)c1
InChIKey: ADYZEYUMYXAEPW-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human alpha2C receptor stably expressed in HEK293T cells by Cheng-Prusoff equation analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.25, ALogP 4.13, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Nc1nc(Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)cc(-c2ccncc2)n1
InChIKey: ROKSJUNBGLFTGV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam metabolism
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 413.42, ALogP 4.67, HBA 7, HBD 3, PSA 114.63, QED 0.38
Compound (SMILES): CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIKey: VLCXJLKMJMKPJC-ZHACJKMWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 360.44, ALogP 2.07, HBA 4, HBD 2, PSA 86.71, QED 0.45
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIKey: FCORXOBTLFNQOU-HEVIKAOCSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 639.8, ALogP 3.83, HBA 8, HBD 2, PSA 118.37, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIKey: KPWWFNXRLAAREN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity BRD3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 435.45, ALogP 4.14, HBA 6, HBD 0, PSA 58.28, QED 0.6
Compound (SMILES): Nc1cccc(F)c1CN(CCC1CCS(=O)(=O)CC1)C(=O)c1cc(C(F)(F)F)n[nH]1
InChIKey: GASMZUDGPKMAEI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: ED50 = 30.13 nM (pChEMBL 7.519999980926514)
Descriptors: MW 462.47, ALogP 3.01, HBA 5, HBD 2, PSA 109.15, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(NC(=O)[C@@H](NC(=O)c2ccc3ccccc3c2)c2ccccc2)cc1
InChIKey: VKUKPEYLIALRQI-QHCPKHFHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic as substrate measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 439.47, ALogP 4.07, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): N#Cc1nc2c(nc1N1CCC(F)(F)CC1)-c1ccccc1C2=O
InChIKey: AECQDHMORDWPQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of human USP8 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.8, HBA 5, HBD 0, PSA 69.88, QED 0.69
Compound (SMILES): CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C2=C(c3c(O)ccc(CC=C(C)C)c3O)c3c(O)cc(C)cc3C2=O)c1O
InChIKey: ZEQJCGYKVUDWOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of african green monkey SOAT1 expressed in CHO cells assessed as reduction cholesteryl ester synthesis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 646.74, ALogP 7.94, HBA 8, HBD 6, PSA 155.52, QED 0.08
Compound (SMILES): CN1CCC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: SOMJBTLSGVNNKT-PHFAPCFBSA-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 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 430.68, ALogP 5.11, HBA 4, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccncc1
InChIKey: HYCLNJBVFZEQPD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: VMLGIOLTESMMRK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.3, ALogP 1.78, HBA 5, HBD 3, PSA 104.21, QED 0.8