lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(O)cc3)cc12
InChIKey: DTKVEGSQVRWLEQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 330.39, ALogP 3.97, HBA 4, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC(C)C)c23)c1
InChIKey: JKLQKNRCQWCSJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 398.47, ALogP 5.5, HBA 5, HBD 2, PSA 80.05, QED 0.42
Compound (SMILES): O=C(NCC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1ccc2c(ccn2Cc2ccc(C(=O)NO)c(F)c2)c1
InChIKey: XBNPUOXMQUEWOS-DMHOEKEMSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full-length human HDAC2 using FITC-H3K27(Ac)-NH2 as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 475.56, ALogP 4.89, HBA 4, HBD 3, PSA 83.36, QED 0.35
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCOCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: PXOAPOFERXXQCH-KSVNGYGVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.46, ALogP -0.67, HBA 11, HBD 4, PSA 162.57, QED 0.41
Compound (SMILES): Cc1ccccc1Nc1ncc(C(=O)NCc2ccnn2C)cc1NC(=O)c1csc2ccccc12
InChIKey: ZPMGPADNQISUKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.6, ALogP 5.26, HBA 7, HBD 3, PSA 100.94, QED 0.29
Compound (SMILES): CCN(CC)CCN(CC(=O)Nc1ccccc1C)Cc1ccc2ccccc2c1
InChIKey: GGTMEVKAHJJUQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.57, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.52
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccc(S(N)(=O)=O)cc3)c2)cc(OC)c1OC
InChIKey: CZZVNDSYRYZFJU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): O=C1NC(NCC(O)C2CCCCC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: AOGIFFVMTGMFBP-NVNXTCNLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.48, ALogP 2.65, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): CC1(C)CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)CO1
InChIKey: DJHMDVUOYUYLOJ-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.45, ALogP 2.67, HBA 6, HBD 2, PSA 75.61, QED 0.81
Compound (SMILES): CN(C)CCNC(=O)Nc1ccc(-c2ccc3ncn(-c4ccc5c(c4)N(S(C)(=O)=O)CC5)c3c2)cc1
InChIKey: PWMTXDVKVLHBAV-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM kinase in human A549 cells in presence of etoposide by ICW assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 518.64, ALogP 3.7, HBA 6, HBD 2, PSA 99.57, QED 0.39
Compound (SMILES): CN(C(=O)c1csc2ncnc(Nc3ccc(S(C)(=O)=O)cc3)c12)c1ccccc1
InChIKey: MERCLFUKKWQNFD-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of GST-fused human recombinant chimeric PI5P4Kgamma+ harboring PI5P4Kalpha-like mutations expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.53, ALogP 4.12, HBA 7, HBD 1, PSA 92.26, QED 0.5
Compound (SMILES): N#CC(C#N)=C/C=C/C=C/c1cn(Cc2ccccc2)c2ccccc12
InChIKey: UDZQLDSLTPDOSW-MGAJPLNCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Competitive binding affinity to amyloid beta (1 to 42) (unknown origin) assessed as inhibition constant incubated for 0.5 hrs by ThT-based fluorescence microplate reader analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 335.41, ALogP 5.23, HBA 3, HBD 0, PSA 52.51, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC1=O
InChIKey: ZSCNQCDRMWDXLB-CRFLNCJASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 3422.93
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(C#N)cc1
InChIKey: OJDPMUKHSHJUMB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 311.35, ALogP 4.22, HBA 2, HBD 1, PSA 44.02, QED 0.89
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N2)NC1=O
InChIKey: ICCAEUZPYASGSV-HKZOMLJHSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2/beta4 nAChR expressed in Stage V-VI Xenopus laevis Oocytes assessed as inhibition of acetylcholine-induced current in presence of acetylcholine by electrophysiological recording
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1487.69
Compound (SMILES): CCN(CCc1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: UQBTVCUCOTWWFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 375.51, ALogP 5.34, HBA 3, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CN2CCc3cccnc32)cc1
InChIKey: NOERBRZISCPNSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 269.3, ALogP 1.76, HBA 4, HBD 2, PSA 65.46, QED 0.66
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CC1
InChIKey: NKIVCYDZYCBMLF-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.47, ALogP 1.92, HBA 8, HBD 1, PSA 89.98, QED 0.57
Compound (SMILES): O=C(NS(=O)(=O)c1sc(Cl)cc1Cc1ccccc1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: DSTGSRGXHNQVSI-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 591.93, ALogP 7.69, HBA 5, HBD 2, PSA 88.26, QED 0.2
Compound (SMILES): O=c1[nH]nc(NC2CCCC2)c2nnn(Cc3cccs3)c12
InChIKey: RATZCLQARSHGQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine receptor A1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.39, ALogP 1.98, HBA 7, HBD 2, PSA 88.49, QED 0.77
Compound (SMILES): C[C@@H](CN1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1)Nc1ncnc2c(C(F)(F)F)cccc12
InChIKey: FFXVYNXWCRVPHE-AWEZNQCLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 548.42, ALogP 4.76, HBA 6, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: AOQZOGKNUADFRH-CBLJQSSYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.44, ALogP 1.92, HBA 9, HBD 3, PSA 118.46, QED 0.44
Compound (SMILES): CC1(C)CCCC(O)(C(F)(F)F)C1Cc1ccc(F)cc1F
InChIKey: FLNSDZHQQBHXMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.32, ALogP 4.63, HBA 1, HBD 1, PSA 20.23, QED 0.79
Compound (SMILES): Cl.Clc1cccc(Cn2ccc3c(NC[C@@H]4CCNC4)nc4ccccc4c32)c1
InChIKey: TYNDCLYNVBQDIY-UNTBIKODSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using 10-acetyl-3,7-dihydroxyphenoxazine and p-tyramine as substrate incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.92, ALogP 4.91, HBA 4, HBD 2, PSA 41.88, QED 0.51
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1
InChIKey: IOBYKZACPKXEGW-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Stabilization of SMURF1 (unknown origin) assessed as decrease in auto-ubiquitination by measuring increase in protein level by cell-based assay
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.86, ALogP 4.49, HBA 6, HBD 1, PSA 82.06, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: BTVPMDAMCUGYJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) incubated for 1 hr in presence of ATP by envision multilabel reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.69, ALogP 5.12, HBA 9, HBD 2, PSA 147.99, QED 0.2
Compound (SMILES): Cl.NC(Cc1ccc(=O)n(O)c1)C(=O)O
InChIKey: JBRVHKSSAOHJOY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Streptomyces antibioticus
UniProt: P07524
Assay: Competitive inhibition of Streptomyces antibioticus tyrosinase using L-DOPA as substrate by Michelis-Menten based analysis
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 198.18, ALogP -0.96, HBA 5, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): C=CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SWGVTBPHHVUUGH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 395.89, ALogP 4.86, HBA 3, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: OEKPQJDPZAKXBX-LJQIRTBHSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 19988 nM (pChEMBL 4.699999809265137)
Descriptors: MW 599.53, ALogP 6.1, HBA 5, HBD 4, PSA 105.48, QED 0.27
Compound (SMILES): [2H]C([2H])([2H])CC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1nccc2c1N(C)Cc1nn(C)nc1-2
InChIKey: RAGWFCJNLPTZOE-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in HEK-Blue alpha/beta cells pretreated for 60 mins followed by IFN-alpha stimulation for 16 to 18 hrs by Quanti-Blue based SEAP assay
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 432.49, ALogP 2.91, HBA 9, HBD 2, PSA 117.93, QED 0.57
Compound (SMILES): COc1ccc2sc3c(N)ccc(NCC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1
InChIKey: CFBPNQLXDNLVNE-HRAATJIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 437.61, ALogP 5.07, HBA 6, HBD 2, PSA 67.59, QED 0.43
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(C)cccc1CC
InChIKey: KIZPLXGAMAENEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.31, ALogP 2.67, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](Nc2c(Br)cnc3[nH]c(-c4cc(C)n(-c5cccc(NC(=O)CN6CCOCC6)c5C)c4C)nc23)C1
InChIKey: DGCJRTJNRKOKQT-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 699.68, ALogP 4.21, HBA 9, HBD 3, PSA 137.48, QED 0.24
Compound (SMILES): CSc1ccc(CNC(=O)C2CCCN(c3ncnc4nn(-c5ccc(C)c(F)c5)cc34)C2)cc1
InChIKey: BVMLQGGCAZPZLK-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Displacement of FP-probe ZN-2-102 from C-terminal His6-tagged wild type human NAMPT rear channel assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 490.61, ALogP 4.52, HBA 7, HBD 1, PSA 75.94, QED 0.4
Compound (SMILES): O=C(/C=C/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: UIWIMNHAQONJLY-KBXRYBNXSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and SAM as cofactor preincubated for 20 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 309.36, ALogP 3.03, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): Cc1nnsc1C(=O)Nc1nc2c(s1)Cc1ccccc1-2
InChIKey: DXPKAQYNJDJHRO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 314.4, ALogP 3.13, HBA 6, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2c(O)ccc3c(C)cc(=O)oc23)cc1OC
InChIKey: GNIWPSFDONHOFG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.35, ALogP 3.08, HBA 6, HBD 2, PSA 98, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccccn3)C2)c1
InChIKey: GOWQSNLJQVTEQN-CYBMUJFWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 361.43, ALogP 1.13, HBA 5, HBD 3, PSA 117.42, QED 0.75
Compound (SMILES): O=C1Nc2ccc(OCc3cc(F)cc(F)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: ZDMGHXFENBXZKE-NVMNQCDNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.34, ALogP 4.36, HBA 2, HBD 2, PSA 54.12, QED 0.69
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(C(=O)Nc3nc(-c4cccc(F)c4)cs3)cc2)c1
InChIKey: VUAMLKVINZWIJR-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Competitive inhibition of PHGDH (unknown origin) assessed as inhibition constant using NAD+ as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.56, ALogP 5.2, HBA 6, HBD 2, PSA 105.23, QED 0.34
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4cccnc4)cc23)c1
InChIKey: IQKPWLCHWJCSLF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 329.41, ALogP 3.96, HBA 4, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)c5)cc24)CCCCCC3)C1
InChIKey: CZOPGAJLLJTGOM-BOXHHOBZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 455.61, ALogP 4.84, HBA 5, HBD 2, PSA 84.14, QED 0.59
Compound (SMILES): O=C(c1ccc(OCc2noc(-c3ccc(Cl)cc3)n2)cc1)N1CCC[C@@H]1CO
InChIKey: QXORWILICKOUNI-QGZVFWFLSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.86, ALogP 3.57, HBA 6, HBD 1, PSA 88.69, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H]([C@@](C)(O)CNCCCCc2ccccc2)[C@H](O)C1
InChIKey: UGJMLKYDYHMDDP-AFYVEPGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from rat liver membrane sigma 2 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 319.49, ALogP 3.15, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccc(Br)cc23)=C1c1ccc(F)cc1
InChIKey: JTSSETZHOUFALL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase activity assessed as fluorescence using H-Gln-AMC substrate
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: QZHAFOIXACHKEM-OAHLLOKOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.5, ALogP 3.16, HBA 7, HBD 2, PSA 122.39, QED 0.6
Compound (SMILES): C#CCNc1cc(C)cc2c(=O)cc(-c3ccc(OCCOCCNCc4ccc(C5(C(F)(F)F)N=N5)cc4)cc3)oc12
InChIKey: RZTAHPQKFPPUOL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 590.6, ALogP 6.18, HBA 8, HBD 2, PSA 97.45, QED 0.14
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5ccc(Cl)cc5)nn5ccccc45)n3)C2)cc1
InChIKey: BITKACVYPQACTC-LKMOGQEYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): Cn1ncc2c(Nc3cc(F)c(Cl)c(F)c3)nc(NCC3(N)CC3)nc21
InChIKey: NRHPZFOURDPRJE-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.8, ALogP 2.94, HBA 7, HBD 3, PSA 93.68, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3nccc(-c4c(-c5cccc(Cl)c5)nn5ccccc45)n3)C2)cc1
InChIKey: NBGQUDQYBPKDMG-FJEQHEBYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN
InChIKey: OQKLRGDRJSNFLO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.19, ALogP 0.46, HBA 5, HBD 2, PSA 90.65, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3cc(OC)cc(OC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: NFQRBKCNXHWIMO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP-70 (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.97, ALogP 3.98, HBA 9, HBD 4, PSA 144.9, QED 0.23
Compound (SMILES): Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: ITRSAKQMVNTXMV-SANMLTNESA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-treated mouse BMDM cells assessed as inhibition of ATP-stimulated IL-1beta release incubated for 30 mins followed by ATP stimulation for 1 hr by ELISA method
Measurement: IC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.63, ALogP 4, HBA 4, HBD 2, PSA 92.5, QED 0.54
Compound (SMILES): C[C@](O)(Cn1cnc2cccc(C(F)(F)F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ISMMJGKANCRQFV-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from GST-tagged wild type AR ligand binding domain (unknown origin) incubated for 16 hrs by scintillation counting analysis
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.35, ALogP 4.34, HBA 5, HBD 2, PSA 90.94, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(C)c1
InChIKey: QHHJVRVVKHXIQY-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 396.47, ALogP 4.06, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(C(F)(F)F)c1
InChIKey: FNCZNBFHDTVDGL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 859 nM (pChEMBL 6.070000171661377)
Descriptors: MW 601.59, ALogP 4.26, HBA 9, HBD 3, PSA 155.39, QED 0.22
Compound (SMILES): N#CCN1CCC(Nc2c(-c3cn[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: IFZIDOOTOOOOGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 2.641 nM (pChEMBL 8.579999923706055)
Descriptors: MW 321.39, ALogP 2.35, HBA 5, HBD 3, PSA 96.42, QED 0.64
Compound (SMILES): N#Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: DHWJPMDGGNEXEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.46, ALogP 2.44, HBA 7, HBD 2, PSA 117.12, QED 0.35
Compound (SMILES): CNCc1ccc(-c2ccc3c(c2)C(Nc2ccc(Cl)cc2)CCc2nnc(C)n2-3)cc1
InChIKey: QAJYVPITEZYTSC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD2 (306 to 417 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 47.24 nM (pChEMBL 7.329999923706055)
Descriptors: MW 443.98, ALogP 5.71, HBA 5, HBD 2, PSA 54.77, QED 0.41
Compound (SMILES): O=C(NS(=O)(=O)c1ccc2oc(=O)ccc2c1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2[nH]1
InChIKey: HSNYJVWJXYJXIF-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 529.36, ALogP 5.49, HBA 6, HBD 2, PSA 118.47, QED 0.29
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4Cc3ccc4ccccc4c3)nc2c1F
InChIKey: QCCYZRZYNDFSMI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin) using Light-TopoIla(Thr1342) peptide as substrate incubated for 10 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.55, ALogP 4.63, HBA 8, HBD 2, PSA 96.78, QED 0.33
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3ccccc13)CCCC2)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: DYPQVAPMKJBJTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 516.66, ALogP 5.5, HBA 4, HBD 2, PSA 74.33, QED 0.37
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2sc3cc(OS(N)(=O)=O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: VMIIEGLGCRYZHZ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human JEG-3 cells assessed as inhibition of estrone E1 formation using [3H]estrone sulfate as substrate incubated for 20 hrs in presence of E1S by scintillation spectrometry
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 631.75, ALogP 3.83, HBA 10, HBD 2, PSA 168.32, QED 0.23
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(Cl)c2)o1
InChIKey: IRDDQZMEAHKUPW-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 577.05, ALogP 4.73, HBA 10, HBD 3, PSA 155.12, QED 0.19
Compound (SMILES): O=C(O)C(=O)Nc1cc(C(=O)O)cc(NC(=O)C(=O)O)c1Cl
InChIKey: OOWWJCLBCNHJNS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16 assessed as increase in calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 330.64, ALogP 0.08, HBA 5, HBD 5, PSA 170.1, QED 0.48
Compound (SMILES): CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C
InChIKey: YVNDTEMZANHIKA-FYQPLNBISA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition of 6-His tagged XPNPEP1 (unknown origin) expressed in Escherichia coli Rosetta DE3 cells using H-Lys(abz)-Pro-Pro-pNA as substrate incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 440.63, ALogP 1.4, HBA 5, HBD 4, PSA 124.76, QED 0.37
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)cc3)nc(NCC3COCCN3)nc21
InChIKey: FZWHZUGUIMDYJW-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 407.4, ALogP 2.53, HBA 8, HBD 3, PSA 88.92, QED 0.6
Compound (SMILES): Cn1c(=O)ccn(Cc2cc(-c3cccc(O)c3)no2)c1=O
InChIKey: INTGHOCPAVEIFI-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 299.29, ALogP 0.96, HBA 7, HBD 1, PSA 90.26, QED 0.78
Compound (SMILES): COc1cccc(CC2NC(=O)[C@H](Cc3ccccc3)NC2=O)c1I
InChIKey: CBPCKBLFPYPVCV-MLCCFXAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 450.28, ALogP 2.07, HBA 3, HBD 2, PSA 67.43, QED 0.69
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2c(F)cc(C3=CCCC3)cc2F)[C@H]1NC(C)=O
InChIKey: YRHANNPLVBOPRL-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of Influenza A virus A/Babo1/36/2005 (H3N2) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 476.56, ALogP 4.48, HBA 4, HBD 3, PSA 87.66, QED 0.46
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: QNLVFVLVQKMNTB-SANMLTNESA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 589.74, ALogP 5.22, HBA 8, HBD 0, PSA 90.52, QED 0.27
Compound (SMILES): N#Cc1ccc2c(c1)CC[C@@H]2Oc1ccc2[nH]nc(-c3cnco3)c2c1
InChIKey: IHNLOAINBLZPTI-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of phosphorylated human LRRK2 G2019S mutant at S935 in human HEK293 cells incubated for 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 342.36, ALogP 4.16, HBA 5, HBD 1, PSA 87.73, QED 0.6
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1Cl)[C@@]1(O)CCC(O)c2ncccc21
InChIKey: ZMFZFIORXKOOJR-LRHAYUFXSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor transfected in HEK293 cells by calcium influx assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 400.78, ALogP 3.09, HBA 4, HBD 3, PSA 82.45, QED 0.74
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ccccn1)c1nnc(C)n1-2
InChIKey: IQSNRFQUNLCFPX-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 491.02, ALogP 4.9, HBA 7, HBD 1, PSA 85.06, QED 0.43
Compound (SMILES): COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1
InChIKey: DAWLRKYDSIQUEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 425.83 nM (pChEMBL 6.369999885559082)
Descriptors: MW 469.61, ALogP 4.75, HBA 5, HBD 1, PSA 53.52, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(COc2cccc3c2CCC3)cc1
InChIKey: MRWXKUFBADADDP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human GAL4-fused RXRbeta LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.34, ALogP 3.38, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1cc(CNC2CCOCC2)ccc1Cn1ncc2nc(N)nc(N[C@H](CCO)C(C)C)c21
InChIKey: MKQUQQKSWSJZFY-HXUWFJFHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at mouse TLR7 by SEAP reporter gene based assay
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 483.62, ALogP 2.55, HBA 10, HBD 4, PSA 132.37, QED 0.32
Compound (SMILES): O=C1C(c2ccc(O)c(O)c2)=c2c(c3c(n2CCc2ccc(O)c(O)c2)=C(c2ccc(O)c(O)c2)C(=O)c2c-3ccc(O)c2O)-c2cc(O)c(O)cc21
InChIKey: JXUQHCAPTKLAIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal full length human recombinant CDK5/p25 expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by kinase-glo luminescent assay
Measurement: IC50 < 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 713.65, ALogP 3.91, HBA 13, HBD 10, PSA 241.37, QED 0.11
Compound (SMILES): O=C(Nc1cccc(-n2cc(CN3CCN(CCO)CC3)nn2)c1)c1cc(F)cc(F)c1
InChIKey: HVJJVFGMNLSTHA-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 442.47, ALogP 1.91, HBA 7, HBD 2, PSA 86.52, QED 0.58
Compound (SMILES): O=C(NCC(F)(F)F)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: ZHUQGPIHRXRJDS-KCHLEUMXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 643.71, ALogP 3.09, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: VMIAJUSLERTGHJ-BQGZYMRUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human SUP-T1 cells assessed as inhibition of CXCL12-induced ERK phosphorylation preincubated with 15 mins followed by CXCL12 stimulation and measured after 12 mins by flow cytometry analysis
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1475.85
Compound (SMILES): Cc1c(COc2cc(OCc3ccnc(C#N)c3)c(CN(C)[C@H](CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: ZBTVXQAOXPCCIW-GDLZYMKVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of [89Zr]Zr-atezolizumab binding from human PD-L1 transfected in CHO cells preincubated for 30 mins followed by [89Zr]Zr-atezolizumab addition measured after 60 mins by Wizard2 gamma counter analysis
Measurement: Ki ~ 700 nM (pChEMBL 6.15500020980835)
Descriptors: MW 630.1, ALogP 5.39, HBA 9, HBD 2, PSA 134.37, QED 0.21
Compound (SMILES): C=C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)O
InChIKey: IXQLOGVMJSMLIS-KRCLQQRCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Activation of GST-tagged FXR LBD (unknown origin) using biotinylated Src-1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 420.59, ALogP 3.61, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(OC)cc(OC)c2)c(C(F)(F)F)c1
InChIKey: QYDNPMPQJBLJAY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 17.32 nM (pChEMBL 7.760000228881836)
Descriptors: MW 368.35, ALogP 4.97, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(C(=O)Nc2ccccc2)cc1.[I-]
InChIKey: GMHKAKYVYDLMSS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-Bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membrane assessed as inhibition constant by direct gamma counting method
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.48, ALogP 4.19, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1cc(N)nc(CCc2cc(CCN)cc(F)c2F)c1.Cl.Cl
InChIKey: ZKHCWVBBBKRPFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 291.35, ALogP 2.54, HBA 3, HBD 2, PSA 64.93, QED 0.89
Compound (SMILES): C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCC)CC1
InChIKey: KVOZGEJRFWGHFZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 535.04, ALogP 6.26, HBA 5, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2Cl)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: VFWPTBLHVAKSDF-HNZCNSHZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 645.03, ALogP 7.95, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): CCNc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-n4cccn4)c4c(N)ncnc43)C[C@@H]2O)c1
InChIKey: LYDQTUUSTQHNQQ-LESCRADOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 449.48, ALogP 1.31, HBA 11, HBD 4, PSA 158.03, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(=O)c2ccccc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: MZCSZKUGSZYGBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 599.12, ALogP 4.94, HBA 4, HBD 2, PSA 129.58, QED 0.25
Compound (SMILES): Cc1cnc(OCc2cn(-c3ccnc(C)c3)nn2)nc1
InChIKey: ZDNSEOYRLXQGFM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.31, ALogP 1.65, HBA 7, HBD 0, PSA 78.61, QED 0.72
Compound (SMILES): C=CS(=O)(=O)Nc1ccc(Nc2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cc1N(C)C
InChIKey: PEMAQIOMBHRWQK-AVRWGWEMSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 583.69, ALogP 5.46, HBA 9, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): CN(C)C(=O)C(CCN[C@@H]1C[C@H]1c1ccc(F)cc1)(c1ccccc1)c1ccccc1
InChIKey: HXJZOQIIPSJTIK-LOSJGSFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.54, ALogP 4.74, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2NC(=O)c2nnn[nH]2)cc1
InChIKey: BYUSYTMYELKFDP-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by LC-MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.47, ALogP 4.5, HBA 6, HBD 3, PSA 125.65, QED 0.31
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(=O)[nH]c2cc(C(N)=O)ccc21
InChIKey: UBMBLUWDCOEQPJ-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 571.6, ALogP 1.92, HBA 10, HBD 4, PSA 197.94, QED 0.18
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCN(c5ccccc5)CC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KSYRPYAWNHUPGY-IMIIHFCZSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.58, ALogP 0.82, HBA 11, HBD 4, PSA 156.58, QED 0.3