lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: WVTOUIFLKZJSCS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 502.62, ALogP 3.11, HBA 10, HBD 2, PSA 104.34, QED 0.4
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c4ccc(O)c(O)c4)C3)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: PRTKPYKFOUWGGI-DZESLHPLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin)
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1087.26
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccccc2N2C[C@H]3C[C@@H]2CN3)n1
InChIKey: YBFGXPBFJMPQKO-HUUCEWRRSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.46, ALogP 3.09, HBA 6, HBD 2, PSA 79.38, QED 0.66
Compound (SMILES): CS(=O)(=O)n1c(COCc2ccccc2)c(C(=O)O)c2ccccc21
InChIKey: QFZLNBDVDWTDPH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 359.4, ALogP 2.86, HBA 5, HBD 1, PSA 85.6, QED 0.73
Compound (SMILES): Fc1ccc(-c2csc(-c3csc(Nc4ccc(N5CCOCC5)cc4)n3)n2)cc1
InChIKey: WQSJSSATIQYNDV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 168.8 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cc2)CC1)c1ccccc1
InChIKey: UMSFQBOKDFFFTQ-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 338.45, ALogP 3.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): COc1cccc(F)c1-c1cc2c(-c3cnn(C)c3)n[nH]c2cn1
InChIKey: SNEVELHKRKAROD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 phosphorylation incubated for 1 hr by HTRF assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 323.33, ALogP 3.17, HBA 5, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): Cc1nn(C)cc1-c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1Cl
InChIKey: GEQMDKKVXALFFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.89, ALogP 1.67, HBA 7, HBD 1, PSA 93.01, QED 0.86
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc5ccccc5c4)n3)cc2C(F)(F)F)CC1
InChIKey: OMKAVXZZBVVUSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 463.51, ALogP 5.81, HBA 5, HBD 1, PSA 44.29, QED 0.41
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(Br)cc(C(C)(C)C)c3)c2C)c1
InChIKey: YKWPEMPWASAAMT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 473.37, ALogP 4.91, HBA 6, HBD 1, PSA 78.27, QED 0.57
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIKey: BCVMEJPYJNFSMU-WUFINQPMSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human KLK1 using H-DVal-Leu-Arg-AFC as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.67, ALogP 3.03, HBA 5, HBD 4, PSA 122.55, QED 0.26
Compound (SMILES): COc1cccc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)c1
InChIKey: RGKSOFASRNLNSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 443.47, ALogP 4.67, HBA 6, HBD 1, PSA 53.52, QED 0.62
Compound (SMILES): COc1c2occc2c(OC)c2c(C)c(/C(=N/c3cc(N4CCNCC4)nc(N4CCNCC4)n3)N3CCNCC3)oc12
InChIKey: KHMFOKHBPZDFJU-BNIPGBBVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 589.7, ALogP 2.1, HBA 12, HBD 3, PSA 128.69, QED 0.23
Compound (SMILES): CCCCNc1cc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc(C(C)(C)C)c1
InChIKey: CFPIFZDXIODBDX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.6, ALogP 5.35, HBA 7, HBD 2, PSA 90.3, QED 0.41
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2ccc(C)cc2C)cc1Cl
InChIKey: UFRALLBVADGIFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 378.86, ALogP 5.44, HBA 5, HBD 1, PSA 51.97, QED 0.51
Compound (SMILES): CCCN1C[C@H](c2ccc(N)nc2)OC[C@@H]1C
InChIKey: DFTCYTDJDXZFSK-CMPLNLGQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 235.33, ALogP 1.84, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)C(C)C
InChIKey: TWERYIRYQUQGEN-JGPWNBCBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Competitive binding affinity to full length wild type MLL (unknown origin)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2134.46
Compound (SMILES): Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
InChIKey: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of KDM4E (unknown origin ) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 268.28, ALogP 2.41, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)Cn2nnnc2N1C
InChIKey: BMPACYNXUBMMCR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 472.51, ALogP 1.81, HBA 10, HBD 2, PSA 129.98, QED 0.46
Compound (SMILES): CN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCCCCCN3CCC(OC(=O)Nc4ccc(F)cc4-c4ccc(F)c(Cl)c4)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIKey: GZIIELZICVUEPK-UHFFFAOYSA-O
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 931.63, ALogP 13.04, HBA 5, HBD 2, PSA 76.92, QED 0.06
Compound (SMILES): O=C(NNC(=S)NCc1ccccc1)c1ccc(C2=CN3c4ccccc4NC3S2)nc1
InChIKey: VAMXMRODJWSPJH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 460.59, ALogP 3.65, HBA 6, HBD 4, PSA 81.32, QED 0.35
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: DVTKJUFCVZBHFQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 698.92, ALogP 6.62, HBA 7, HBD 2, PSA 102.18, QED 0.09
Compound (SMILES): COc1ccc2oc(/C=C/c3ccc(Cl)cc3)cc(=O)c2c1
InChIKey: NORJAEUYEYIVMK-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate preincubated for 10 mins followed by enzyme addition and measured after 20 mins by fluorescent microplate reader analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.75, ALogP 4.63, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)CC2CC2)c1)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: LMDFAGJISJLIBJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 544.46, ALogP 5.95, HBA 8, HBD 1, PSA 119.27, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccn([C@@H](CC2CCCCC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC2CC2)c1=O
InChIKey: JYNPCEUBSGNIIR-VJBMBRPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS-CoV-1 MPro
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 585.7, ALogP 2.57, HBA 8, HBD 4, PSA 164.7, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)C[Se]c2ccccc2)cc1
InChIKey: RSDVRTVGDAKOCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 397.36
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(C4CCOCC4)CC3)o2)c2ccccc21
InChIKey: KHBGKYWBBOIOEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Cell-Based Assay: A stable CHO cell line expressing recombinant human 5-HT4 receptor and pCRE-Luc reporter system was used for cell-based assay. The assay offers a non-radioactive based approach to determine binding of a compound to GPCRs. In this specific assay, the level of intracellular cyclic AMP which is modulated by activation or inhibition of the receptor is measured. The recombinant cells harbor luciferase reporter gene under the control of cAMP response element.The above cells were grown in 96 well clear bottom white plates in Hams F12 medium containing 10% fetal bovine serum (FBS). Prior to the addition of compounds or standard agonist, cells were serum starved overnight. Increasing concentrations of test compounds were added in OptiMEM medium to the cells. The incubation was continued at 37° C. in CO2 incubator for 4 hours. Medium was removed and cells were washed with phosphate buffered saline.
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 395.51, ALogP 4.03, HBA 7, HBD 0, PSA 69.21, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)c4ccc(OC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: JAZBNZMFCHRNQP-CZEFNJPISA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 638.68, ALogP 4.87, HBA 8, HBD 4, PSA 185.4, QED 0.14
Compound (SMILES): Cc1cn(-c2cncc(F)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: JFYPAAXJUZZTLT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.41, ALogP 2.7, HBA 5, HBD 1, PSA 81.06, QED 0.76
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C#N)cc4)n3)cc2C(F)(F)F)CC1
InChIKey: RZVZIIULURBNHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.46, ALogP 4.53, HBA 6, HBD 1, PSA 68.08, QED 0.65
Compound (SMILES): Cc1nnc(/N=C2\NC(=O)/C(=C/c3ccc(F)cc3)S2)s1
InChIKey: WZERRYHDALMEMG-POHAHGRESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 320.37, ALogP 2.88, HBA 6, HBD 1, PSA 67.24, QED 0.86
Compound (SMILES): COc1cccc(C2(O)CCN(CCc3cccc(C(F)(F)F)c3)CC2CN(C)C)c1
InChIKey: NHJMZEDSLDMMAV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 2227 nM (pChEMBL 5.650000095367432)
Descriptors: MW 436.52, ALogP 4.03, HBA 4, HBD 1, PSA 35.94, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(Cl)ccc2O)cc2nnc(Nc3ccc(S(=O)(=O)N(C)CCN4CCCC4)cc3)nc12
InChIKey: HIERBQRLJVMINP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to Abl-T315I mutant (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 553.09, ALogP 4.82, HBA 8, HBD 2, PSA 111.55, QED 0.32
Compound (SMILES): Cc1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: LHZYUKNGOZKHBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 296.33, ALogP 2.39, HBA 4, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: YUPFREUXJQYMPE-GMDQBBKYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human Y1R expressed in myo-[2-3H]-inositol labelled African green monkey COS7 cells coexpressing chimeric Galphadelta6qi4myr protein assessed as accumulation of [2-3H]-IP after 1 hr by scintillation counting analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 5108.73
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)(F)C3)n2)nc1OC(F)F
InChIKey: UOWUCCPLVGOHMV-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 441.39, ALogP 1.94, HBA 9, HBD 1, PSA 102.52, QED 0.7
Compound (SMILES): Cc1nn(C)c2ccc(N(Cc3cccnc3)C(=O)NCCCn3cncc3C)cc12
InChIKey: VOABSUIATFUZCK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 3.59, HBA 6, HBD 1, PSA 80.87, QED 0.47
Compound (SMILES): O=C(Nc1cnccc1C(O)C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: WNHWUUHIAMMLPH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.33, ALogP 2.67, HBA 5, HBD 3, PSA 104.21, QED 0.74
Compound (SMILES): Oc1cccc(OCCNCC2COCC(c3ccccc3)(c3ccccc3)O2)c1
InChIKey: KJHPDBTYGMOOOR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to D3R (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 405.49, ALogP 3.72, HBA 5, HBD 2, PSA 59.95, QED 0.56
Compound (SMILES): C=CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PCEUZTXHEHDNGN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 337.42, ALogP 3.72, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4[nH]c(=O)ccc43)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: UXUMSDHCPJHVFP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 415.2, ALogP 1.73, HBA 7, HBD 2, PSA 129.33, QED 0.52
Compound (SMILES): COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)[C@H](C)C2)c(Cl)cn1
InChIKey: DVBKNRBBPCQEMF-HVTCLMGNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542, ALogP 5.52, HBA 6, HBD 1, PSA 75.13, QED 0.49
Compound (SMILES): NC[C@]1(c2ccsc2)[C@@H]2CCN(c3cnc4c(-c5cccnc5C(F)(F)F)n[nH]c4n3)C[C@@H]21
InChIKey: UMXCSQLOVDOKCZ-WIEQDCTASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 5561 nM (pChEMBL 5.25)
Descriptors: MW 471.51, ALogP 3.85, HBA 7, HBD 2, PSA 96.61, QED 0.47
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(C)c3F)cc2)nc2cnccc12)C(N)=O
InChIKey: HZXKZCKONTXGPN-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 assessed as reduction in PI4,5P2 production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.49, ALogP 4.96, HBA 5, HBD 2, PSA 104.69, QED 0.44
Compound (SMILES): Cc1cccc2c1C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1onc(C)c1-2
InChIKey: OUXBNZXYJPAAPJ-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.85, ALogP 4.38, HBA 4, HBD 1, PSA 81.48, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3cc4ccccc4cc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: XVWIKDNFQMOLIX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human HER2 incubated for 1 hrs in presence of ATP by ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 530.63, ALogP 4.23, HBA 7, HBD 2, PSA 124.15, QED 0.19
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)n(-c5cccc(OC(F)(F)F)c5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: QLHZJXOMHSBCGL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 620.64, ALogP 4.59, HBA 11, HBD 2, PSA 113.57, QED 0.27
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1cccc(F)c1.O=C(O)C(F)(F)F
InChIKey: DFCGYFFLSKVLGG-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 267.26, ALogP 0.22, HBA 3, HBD 5, PSA 106.11, QED 0.4
Compound (SMILES): CC(C)c1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
InChIKey: WFZUDDFKDDQSCZ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 578.54, ALogP 3.45, HBA 10, HBD 1, PSA 113.16, QED 0.42
Compound (SMILES): O=C(N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: RIWRWPXUDHZKIO-WOZUAGRISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Binding affinity to rat kidney neutral endopeptidase
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 438.55, ALogP 2.78, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(-c3ccccc3)c2c1
InChIKey: CCYNVPNGFPWNHB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): CCCc1nc2c(NC(=O)CN=[N+]=[N-])nc3ccccc3c2s1
InChIKey: HUZXKLUTGNICEM-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.39, ALogP 4.05, HBA 5, HBD 1, PSA 103.64, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(Cc2cnn(-c3ccc(Cl)cc3)c2)CC1
InChIKey: KKWPMHXVKZSRAO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 348.83, ALogP 2.8, HBA 5, HBD 0, PSA 50.6, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(C(N)=O)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: IRANDDJFXGLTGA-MZPPDMDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at recombinant human histamine H3 receptor expressed in CHO-K1 cells preincubated for 10 mins followed by [35S]GTPgammaS addition and measured after 60 mins by TopCount NXT based scintillation analysis
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 493.74, ALogP 4.97, HBA 4, HBD 1, PSA 58.8, QED 0.54
Compound (SMILES): O=C(c1ccccn1)C1(N2CCN(Cc3ccccc3)CC2)CCOC2(CCCC2)C1
InChIKey: JLTMZEOBDISWQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 419.57, ALogP 3.94, HBA 5, HBD 0, PSA 45.67, QED 0.69
Compound (SMILES): CCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: WEPKCQSZSQJWQX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 311.38, ALogP 3.17, HBA 3, HBD 2, PSA 60.77, QED 0.92
Compound (SMILES): Cc1cccc(CN2c3ccccc3N(C(N)=O)CC2(C)C)c1
InChIKey: MMVYFVRBQFGKSJ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 309.41, ALogP 3.68, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4F)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: NLZJCCMSFAXLTF-IDPPSCOXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 606.83, ALogP 5.98, HBA 6, HBD 2, PSA 66.07, QED 0.4
Compound (SMILES): CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)oc2cnccc12)c1ccccc1.[Na+]
InChIKey: JWKAPGHOCMHUHF-UHFFFAOYSA-M
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at human LPA3 receptor
Measurement: EC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 518.57, ALogP 7.59, HBA 5, HBD 2, PSA 101.66, QED 0.23
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CN3CC(=O)N4C(Cc5c([nH]c6ccccc56)C4c4ccc5c(c4)OCO5)C3=O)CC2)nc1
InChIKey: CRSBSMPJTDXFRZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 609.64, ALogP 2.41, HBA 9, HBD 3, PSA 153.22, QED 0.23
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccccc2OC)c1
InChIKey: FJNYTYLIQLWGIO-UKTHLTGXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin)
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 448.47, ALogP 4.84, HBA 7, HBD 0, PSA 80.29, QED 0.2
Compound (SMILES): COc1ccccc1C(=O)N1Cc2ccc(N3C(=O)c4ccccc4C3=O)cc2CC1=O
InChIKey: YXGNCQQSGCFRBR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 426.43, ALogP 3.22, HBA 5, HBD 0, PSA 83.99, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc([N+](=O)[O-])cc3)CC2c2cccs2)cc1
InChIKey: UKQYGYMAKLUMDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 342.07 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.5, ALogP 3.66, HBA 7, HBD 1, PSA 118.9, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1
InChIKey: WEHBYMAQEWSDGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 479.39, ALogP 4.35, HBA 7, HBD 3, PSA 85, QED 0.39
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)c1ccncn1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: RVXNAVUGRIWGGT-LUNVYATGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 628.54, ALogP 6.88, HBA 7, HBD 2, PSA 108.52, QED 0.2
Compound (SMILES): Cc1cccnc1NC(=O)c1cc(C(=O)NCc2ccc(F)c(F)c2)c(F)cc1Cl
InChIKey: TXNHFYXITMTYBZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 433.82, ALogP 4.64, HBA 3, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): CC(C)CCC(=O)NCCCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1COCCN1c1ncc(Cl)c(n1)N3
InChIKey: VNXJYWPLEPTIHF-JOCHJYFZSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain measured by cell reporter assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 587.12, ALogP 3.71, HBA 9, HBD 2, PSA 118.15, QED 0.47
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cccc(N4CCCC4=O)c3C)n2)cc1Cl
InChIKey: IUYYQOGRDVLKKQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 14410 nM (pChEMBL 4.840000152587891)
Descriptors: MW 438.92, ALogP 4.17, HBA 7, HBD 2, PSA 106.26, QED 0.59
Compound (SMILES): Cc1nc2c3c(c(-c4[nH]c5sc([C@@H]6C[C@@H]7C[C@H]6CN7CC(N)=O)c(C)c5c4C(C)C)cn2n1)CCC3
InChIKey: FZXSUZKTUBBSLN-ABSDTBQOSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in human PBMC cells preincubated for 1 hr followed by GS-986 stimulation measured after 6 hrs by electrochemiluminescence immunoassay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 502.69, ALogP 4.83, HBA 6, HBD 2, PSA 92.31, QED 0.41
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)Nc3ccc4ccn(CCCCN5CCC6(CC5)OCc5ccccc56)c4c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
InChIKey: YAMCSSMXRPDPSN-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 841.18, ALogP 11.94, HBA 5, HBD 1, PSA 52.75, QED 0.06
Compound (SMILES): Cc1ncncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BRXOVKZXDYJVLY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2741 nM (pChEMBL 5.559999942779541)
Descriptors: MW 305.32, ALogP 3.33, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCCN4CCC(C)CC4)cc3o2)cc1
InChIKey: PZLKJPRPEJQHPN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: IC50 = 24.66 nM (pChEMBL 7.610000133514404)
Descriptors: MW 393.48, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.61
Compound (SMILES): CNc1nccc(Sc2cnc3[nH]c(N4CCC5(CC4)Cc4ccccc4[C@H]5N)nc3n2)c1Cl
InChIKey: LIRDXRZDIYCZRT-LJQANCHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 493.04, ALogP 4.44, HBA 8, HBD 3, PSA 108.64, QED 0.38
Compound (SMILES): COCCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IRYFCQQMVGZJKY-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/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 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 449.58, ALogP 1.93, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(C#N)c(Cc3ccc(CN4CCCC4)nc3)c2n1
InChIKey: QRQZSHLNAMNPHW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: In Vitro Receptor Binding Activity Screening Assay: Reagents:HEK-blue hTLR7 cell and HEK-blue hTLR8 cell (available from InvivoGen)DMEM mediumheat inactivated fetal bovine serumAnti Mycoplasma reagent Normocin bleomycinblasticidinScheme:1. Preparation of 96-well compound plate:The compounds were gradient diluted with DMSO in 3-fold using liquid work station POD starting at a concentration of 10 mmol/L and 10 points were diluted (2nd column to 11th column, and each point was duplicated). At 12th column, 1 μL of 5 mg/mL positive compound R848 was added as positive control; and at 1st column, 1 μL of DMSO was added as negative control. Each well contained 1 μL of DMSO.2. The cells in culture flask were collected and the cell density was diluted to 250,000 cells/mL.3. 200 μL (50,000 cells/well) of cell suspension was added into prepared compound plate and the final concentration of DMSO in each well was 0.5%.4. The culture plates containing cells and the compounds were incubated in CO2 incubator for 24 h at 37° C., 5% CO2.5. After 24 h incubation, 20 μL of supernatant was removed from each well to a 96-well transparent assay plate. To each well of the assay plate was added 180 μL of Quanti-Blue reagent and the plate was incubated in an incubator at 37° C., 5% CO2 for 1 h.6. After 1 h, the content of alkaline phosphatase in 20 μL of supernatant was determined using Microplate Reader OD650.7. EC50 of each compound was obtained with Prism software.
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 405.51, ALogP 3.17, HBA 7, HBD 2, PSA 116.74, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)cc1
InChIKey: SOEZKAJIVFMPBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 412.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.5, ALogP 3.7, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): Cc1cc(OCC(=O)Nc2nonc2-c2ccc(OC(C)C)c(C)c2)ccc1Cl
InChIKey: FMHPXLPHLXOYEJ-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.88, ALogP 4.81, HBA 6, HBD 1, PSA 86.48, QED 0.6
Compound (SMILES): CC(C)n1c2c(=O)c(-c3ccco3)cc(=O)c2c2c(=O)c3ccccc3c21
InChIKey: KKYKGKXRPBJJKE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of CDC25C (unknown origin)
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 357.37, ALogP 3.74, HBA 5, HBD 0, PSA 69.28, QED 0.48
Compound (SMILES): COCC(NC(=O)C1CCCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: IOBIVCQADWGXOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 447.52, ALogP 2.69, HBA 8, HBD 2, PSA 136.35, QED 0.45
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2c(c1)CN1CCc3c([nH]c4ccccc34)C1=N2
InChIKey: LWYDBOHLFCMJNH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 413.53, ALogP 4.04, HBA 4, HBD 2, PSA 63.73, QED 0.68
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccc(OC)c2OC)c1C
InChIKey: JYGKDQDWJBURDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 466.58, ALogP 5.32, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C(C)C)c(OC)c4)nn32)CC1
InChIKey: XQMGYYWEPWXCJB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (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 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 3.57, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1
InChIKey: IBAUSYCHSXHDOA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 323.33, ALogP 3.2, HBA 5, HBD 3, PSA 92.93, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: AFOOJOPNWNFHQB-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 400.43, ALogP 3.81, HBA 4, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccc(F)c5)CC4)c3)n2)cn1
InChIKey: RRSJHXGJAMBCDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): Fc1ccccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: UEGZOSRRXGAAJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 109.54 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.55, ALogP 5.65, HBA 7, HBD 1, PSA 50.28, QED 0.44
Compound (SMILES): CC1(C)COCCN1c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KBVGRKCRBVWRQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): CCn1ncc2cc(-c3nc(NCc4cccc(F)c4)[nH]c3-c3cccc(C)n3)ccc21
InChIKey: APYPVBDMPHIBGW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 by NanoBERT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.5, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.37
Compound (SMILES): COc1ccnc(Nc2n[nH]c(N)c2C#N)c1
InChIKey: LGYGNOQKNCICNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 230.23, ALogP 1.01, HBA 6, HBD 3, PSA 112.64, QED 0.72
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2nn3c(-c4ccc(C#N)cc4)cnc3s2)cc1
InChIKey: DXBQRCVASKKRRR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 33.44 nM (pChEMBL 7.480000019073486)
Descriptors: MW 416.51, ALogP 3.29, HBA 7, HBD 1, PSA 86.32, QED 0.52
Compound (SMILES): Cc1cc(-c2c3c(nc(C4CCCC4)c2-c2nnn[nH]2)CCC(C)C3)ccn1
InChIKey: LSPFDXQDUWKIKF-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 374.49, ALogP 4.41, HBA 5, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: MACFXELYCBWKGT-VFTFQOQOSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 636.47, ALogP -0.28, HBA 18, HBD 11, PSA 310.66, QED 0.09
Compound (SMILES): CC1(C)NC(=O)N(C[C@H](CS(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)N(O)C(=O)O)C1=O
InChIKey: FABJDGVMFIEUIN-OAHLLOKOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) by fluorimetric assay
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 545.49, ALogP 3.09, HBA 7, HBD 3, PSA 153.55, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: JBPRHOFASBBREV-WASYMBJWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 581.8, ALogP 7, HBA 5, HBD 1, PSA 63.16, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3c(C)cc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: XNVVTSSPSNFSCT-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Z'LYTE assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 468.56, ALogP 4.83, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)sc1nc(C)nc(N3CCN(C(=O)c4ccco4)CC3)c12
InChIKey: IWADAVHHSVNXCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 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 392.48, ALogP 4.02, HBA 6, HBD 0, PSA 62.47, QED 0.52
Compound (SMILES): COCC(C)(C)CN1CCC(c2nnc(-c3nn(C(C)C)c4ccccc34)o2)CC1.O=C(O)C(=O)O
InChIKey: QWUKMXHEAVYKBX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells at holding potential of -80 mV by whole cell patch clamp assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.55, ALogP 4.52, HBA 7, HBD 0, PSA 69.21, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)n2)nc1OC(F)F
InChIKey: FSNRHEHUJCWRAQ-UWVGGRQHSA-N
Target: Mitogen-activated protein kinase kinase kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O43283
Assay: Inhibition of recombinant N-terminal GST-tagged human LZK (9 to 114 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 376.37, ALogP 1.97, HBA 8, HBD 1, PSA 99.28, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: UJXRCAJMTHSUMP-DMRUZIJISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 2215.49