lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1.O=C(O)C(F)(F)F
InChIKey: VDCVXOSANJZRMT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 264.26, ALogP 0.15, HBA 4, HBD 3, PSA 103.86, QED 0.48
Compound (SMILES): Cc1cc2c(NC(=O)c3ccco3)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCC2
InChIKey: MPKKRMWUTVZBSM-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 57.3 nM (pChEMBL 7.239999771118164)
Descriptors: MW 507.36
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(Cc4ccccc4)c3n2)cc1
InChIKey: KWZMLARYZJWIGD-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.54, ALogP 7.28, HBA 7, HBD 1, PSA 72.28, QED 0.17
Compound (SMILES): C[C@H](c1ccc2ccc(O[C@H]3CC[C@@H](C)CC3)c(C(F)(F)F)c2c1)N1C2CCCC1CC(C(=O)O)C2
InChIKey: CERDYVGRKLJTIJ-OTDPMDFUSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX assessed as reduction in LPA formation using FS-3 as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 503.61, ALogP 7.59, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: DGVPNVQBSCWKJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 552.61, ALogP 4.86, HBA 8, HBD 2, PSA 117.06, QED 0.31
Compound (SMILES): CC(C)CSc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: HQCRVOONNUHMMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 385.44, ALogP 4.2, HBA 6, HBD 3, PSA 99.77, QED 0.45
Compound (SMILES): CNC(=O)N1N=C(c2ccc(N3CCN(C(=O)COCCOCCOCC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIKey: GPLNUDIJFMSVJZ-DVRVPOOOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 BD1 using biotin-labelled histone H4 acetylated peptide as substrate by TR-FRET assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 896.95, ALogP 1.78, HBA 14, HBD 3, PSA 227.05, QED 0.14
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCC(=O)N[C@H](C(=O)N4C[C@@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: IOOKGNDXFBQOTQ-UHAJSSBPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1077.76
Compound (SMILES): NC(=O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: GFJOQNDSJLCSNM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 292.34, ALogP 3.43, HBA 3, HBD 1, PSA 69.12, QED 0.78
Compound (SMILES): CN1CCC(Nc2cccc3c(S(=O)(=O)NCc4ccccc4)cccc23)CC1.Cl.Cl
InChIKey: VZENSMFUIBEPBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human N-terminal GST-tagged NSD2 CD (941 to 1240 residues) expressed in Escherichia coli using SAM as substrate in presence of nucleosomes by AlphaLISA method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.56, ALogP 3.82, HBA 4, HBD 2, PSA 61.44, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc(F)ccc3N3CCCCC3)nn2)cc1
InChIKey: ZYGMFESEKAHWKF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO assessed as reduction in 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 426.52, ALogP 4.38, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3cccnc3)ccc12
InChIKey: ISSCVJXUEYJCQT-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(C)c(=O)n([C@H]3CC[C@@H](NC(=O)C4CCCCC4)CC3)c2n1
InChIKey: NWQHBBXHIBVFNN-WMPKNSHKSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 587.77, ALogP 4.78, HBA 9, HBD 2, PSA 104.62, QED 0.41
Compound (SMILES): O=C(O)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
InChIKey: WGPBWBNVJMUVEK-YDRMRZIKSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 0.66, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): CC(=O)Nc1ccccc1CN1CC(C(N)=O)Oc2ccccc21
InChIKey: LXUFHOXOQHQDGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 2, PSA 84.66, QED 0.9
Compound (SMILES): Cc1cc(OCCCn2c(C)c(S(=O)(=O)c3c(C)cccc3C)c(C)c2C(=O)O)cc(C)c1Cl
InChIKey: NVXMVIBIEYXCDC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak BH3 peptide binding to GST-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 30 mins fluorescence polarization-based competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.05, ALogP 5.99, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1NCCc2ccc(Cl)cc21
InChIKey: LXRZVMYMQHNYJB-FAZIRXHDSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.12, ALogP 2.74, HBA 10, HBD 4, PSA 156.53, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccco2)NC1=O
InChIKey: ITGOUUNHNXGJLC-CDSGRBAMSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1531.85
Compound (SMILES): CN1CCN(c2ccc(-c3c(C#N)c(-c4ccc(Cl)cc4)nc4c3c(-c3ccccc3)nn4-c3ccccc3)cc2)CC1
InChIKey: PEELSLWFKNGGKU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 581.12, ALogP 7.7, HBA 6, HBD 0, PSA 60.98, QED 0.21
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(N3CC(C)OC(C)C3)cn2)cc(Cl)n1
InChIKey: LLHISOBLTLRHPB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 433.94, ALogP 3.77, HBA 6, HBD 2, PSA 88.61, QED 0.67
Compound (SMILES): NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIKey: SPGJMJNSJIJNQA-YTTGMZPUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 571.63, ALogP 6.27, HBA 5, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3C(F)(F)F)c(=O)oc2c1
InChIKey: GJJDFOZJWCAKIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 460.54, ALogP 7.66, HBA 3, HBD 0, PSA 39.44, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NC(=O)c6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VLQHYJWBHGEYBX-IDIMHKJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell membrane measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 576.74, ALogP 6.34, HBA 5, HBD 1, PSA 60.03, QED 0.36
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(Nc1ccc(F)cc1)c1ccc(=O)[nH]c1C2
InChIKey: KQXAFCPVGLGDAE-GEACRMADSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as a substrate incubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.41, ALogP 4.29, HBA 2, HBD 2, PSA 44.89, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3C[C@@H](O)C[C@@H]32)cc([C@@H](C)c2ccccc2)n1
InChIKey: SBICOINJVJVSIX-DDGCZPKESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.46, ALogP 2.09, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C(=O)CCN3CCCC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: YINIQNXRRAYBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 659.69, ALogP 4.06, HBA 10, HBD 1, PSA 131.66, QED 0.28
Compound (SMILES): NCCCCC1(C(=O)O)CN(Cc2ccccc2Br)CCP1(=O)O
InChIKey: UTNAZQAXWAOANT-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.26, ALogP 2.49, HBA 4, HBD 3, PSA 103.86, QED 0.46
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5CCSCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(C(F)(F)F)cc2)C1
InChIKey: ZLDFSVNTSFBKGJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 919.06, ALogP 9.71, HBA 11, HBD 2, PSA 160, QED 0.09
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)c1
InChIKey: HPOOLCARYVSGMV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 457.56, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCC(=O)CCOc3cccc2c3)cc1OC
InChIKey: VHPLQZSHAKNOLI-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 757.92, ALogP 7.8, HBA 10, HBD 0, PSA 119.06, QED 0.21
Compound (SMILES): NC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3ccc4[nH]ncc4c23)C1
InChIKey: QEDKUBSJJVMHTD-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 372.35, ALogP 3.34, HBA 4, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): COCc1cc2ccc(OC)c(-c3nn4cc(C)nc4s3)c2o1
InChIKey: PVKLWPAHWFXWHD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 3.67, HBA 7, HBD 0, PSA 61.79, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCCN3CCC(C(=O)NO)CC3)cc2)ncc1Cl
InChIKey: INKXJEPQZWCHCF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 44.96 nM (pChEMBL 7.349999904632568)
Descriptors: MW 554.05, ALogP 3.96, HBA 9, HBD 5, PSA 140.74, QED 0.14
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NCC(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: COHDKWGFXGVKNA-FWGANANOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 464.65, ALogP 5.73, HBA 3, HBD 3, PSA 44.29, QED 0.25
Compound (SMILES): Cc1cccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIKey: GOVVUUHTNKUJMG-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 361.4, ALogP 4.52, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1c(F)cc(F)cc1F
InChIKey: FPZABPYPGBBXMC-BAQGIRSFSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL-3 (unknown origin) using DiFMUP as substrate incubated for 1 hr
Measurement: IC50 = 23980 nM (pChEMBL 4.619999885559082)
Descriptors: MW 275.28, ALogP 2.59, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): N[C@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: VSQILWJHLPJYGP-CYBMUJFWSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 373.8, ALogP 2.59, HBA 7, HBD 2, PSA 116.15, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(F)(F)F
InChIKey: FTHPOJHPVQWXLJ-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 511.51, ALogP 5.62, HBA 3, HBD 1, PSA 31.5, QED 0.42
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OC(=O)N(C)Cc1ccc(Br)cc1
InChIKey: BPMDMDROJOGDRW-IZZNHLLZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 540.54, ALogP 8.53, HBA 3, HBD 1, PSA 49.77, QED 0.26
Compound (SMILES): Cn1ncc(Nc2ccc3c(c2)CCCC3)c(Cl)c1=O
InChIKey: GWCQBRMBTHMFHB-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 289.77, ALogP 3.06, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)cc4)CC3)c2n1
InChIKey: KFEYIAJIUJJIRU-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 455.4, ALogP 4.2, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): NC(=O)c1ccn(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1
InChIKey: WLMKFPQYBKHCOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 366.4, ALogP 2.43, HBA 6, HBD 2, PSA 98.72, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1)OC(Cn1ccnc1)c1ccccc1
InChIKey: FSUHJNDEKITYFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19A measured every 1 min for 60 mins by flourimetric assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 321.38, ALogP 3.55, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): COC(=O)CCCC(=O)NCC#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2
InChIKey: LGZRVHUEGXVFER-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 426.35, ALogP 2.44, HBA 6, HBD 1, PSA 107.77, QED 0.32
Compound (SMILES): CC1(O)CC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN=C(NCc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)C1
InChIKey: MUUOPTHUDTVILX-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 584.57, ALogP 3.26, HBA 8, HBD 2, PSA 102.65, QED 0.54
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
InChIKey: FEAZPCVGCIRWDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 706.81, ALogP 3.8, HBA 12, HBD 2, PSA 159.35, QED 0.25
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)Nc1ccccc1
InChIKey: JAGDPXWZXXDZGP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 332.43, ALogP 2.1, HBA 4, HBD 4, PSA 118.42, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)C(C)C)cc1
InChIKey: KFYBFZOHHDWAIN-LBNVMWSVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 556.68, ALogP 3.23, HBA 7, HBD 4, PSA 136.4, QED 0.24
Compound (SMILES): CN1CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(CC5=C(c6ccc(C(F)(F)F)cc6)CC(C)(C)CC5)CC4)cc3Oc3cnc4[nH]ccc4c3)cc2[N+](=O)[O-])C1
InChIKey: KNGQPRZPODEMOV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bak derived peptide from Bcl-2 (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 901.02, ALogP 8.55, HBA 11, HBD 3, PSA 166.04, QED 0.08
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCCNC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: AKRYVKJLBSLBGE-ZSQFBXSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 585.69, ALogP 4.05, HBA 6, HBD 3, PSA 107.97, QED 0.35
Compound (SMILES): O=C(O)c1cccc(COc2ccc(N3CCCC3)cc2Cl)c1F
InChIKey: YPTXMCPTDXWPLW-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.79, ALogP 4.36, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(=O)NCCNC(=O)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: OIKBKULARQOYGP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 486.47, ALogP 3.79, HBA 4, HBD 2, PSA 74.33, QED 0.3
Compound (SMILES): CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)CC1
InChIKey: YAPQDMXJCANAIK-OXGCXKMZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 608.74, ALogP 3.89, HBA 6, HBD 2, PSA 108.05, QED 0.3
Compound (SMILES): CN(/N=N\c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C(=O)OCCl
InChIKey: CEJANPMZSKHVCI-VHXPQNKSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 405.25, ALogP 5.29, HBA 7, HBD 1, PSA 92.07, QED 0.35
Compound (SMILES): COc1cccc(C2C3=C(CCCC3=O)NC3=C2C(=O)c2ccccc23)c1
InChIKey: AZAOPXCUWDXTQL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1nccc(N2CCc3nc(C4(C(=O)Nc5ccc(F)cc5)CCC4)ccc32)n1
InChIKey: QEAFNDOFUYUDGR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.46, ALogP 4.07, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1C(=O)C=CC2=O
InChIKey: KHSWWYJBYWBWTJ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase 1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.25, ALogP 0.96, HBA 5, HBD 0, PSA 77.51, QED 0.73
Compound (SMILES): Cc1nc2ccc(NCc3ccccn3)cc2n2c(-c3ccccc3Cl)nnc12
InChIKey: FQQHVQLGJMBSEI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.87, ALogP 4.91, HBA 6, HBD 1, PSA 68, QED 0.46
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1nc(C(C)(C)C)c(Cl)s1
InChIKey: AVFORASMUUZGJJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 498.06, ALogP 4.96, HBA 9, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2[C@@H]3COC[C@@H]32)cc2c1OC[C@H]2c1cccnc1
InChIKey: HLACTVZVPBDWMU-WNRNVDISSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.42, ALogP 1.34, HBA 5, HBD 2, PSA 89.55, QED 0.84
Compound (SMILES): CNc1ncc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cc1C(=O)NC(C)C
InChIKey: RLQQJEXTCSZPIW-JOCHJYFZSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.5, ALogP 4.19, HBA 5, HBD 4, PSA 103.35, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CCCC2CC(C3(C(=O)Nc4ccc(F)cc4)CCC3)CCC21
InChIKey: IPYHWCJQELDJKC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells assessed as production of N-formylkynurenine using tryptophan as substrate in presence of inactivated fetal bovine serum
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 398.52, ALogP 4.75, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CC(C)(F)c1ncncc1CNc1cc(N[C@H]2CC[C@@H](O)CC2)c(C#N)cn1
InChIKey: OBGSXFHKYFQXJY-IYBDPMFKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 384.46, ALogP 3.28, HBA 7, HBD 3, PSA 106.75, QED 0.7
Compound (SMILES): Clc1ccc(-c2ccnc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIKey: KMYYXKGVJUPIAY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) after 10 mins by ADP-Glo reagent based assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 381.87, ALogP 6.41, HBA 3, HBD 0, PSA 30.71, QED 0.36
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cccc(F)c1F
InChIKey: LJGCZBAONSUGFQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: IDDGWFOBQGQBGJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 595.79, ALogP 5.19, HBA 5, HBD 2, PSA 88.75, QED 0.34
Compound (SMILES): CCNC(=O)c1ccnc(-c2ccn(C)n2)c1
InChIKey: XMHVRWFGWABZOQ-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.27, ALogP 1.23, HBA 4, HBD 1, PSA 59.81, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2ncccc2c1)N1CCOCC1
InChIKey: MLTJNKDLZHQZEK-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.4, ALogP 3.17, HBA 4, HBD 0, PSA 55.32, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccccc1-c1n[nH]c2cc(F)ccc12
InChIKey: DVSRGZQCWCHXFX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 283.31, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC4(C=C(c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4)CC3)ccc2n1
InChIKey: GVLBROJHBALOBD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR expressed in HEK293 cells incubated for overnight by Steady-Glo luciferase reporter gene based luminescence assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 547.44, ALogP 7.24, HBA 6, HBD 1, PSA 92.35, QED 0.28
Compound (SMILES): O=S1(=O)CCC(O)(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: VTOPUMYXPVWTOE-WMTXJRDZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 661.63, ALogP 5, HBA 6, HBD 2, PSA 100.54, QED 0.27
Compound (SMILES): CC(C)COc1ccc(-c2nccc(N)n2)cc1C#N
InChIKey: XDYCHAUHQDFWSB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 15 mins followed by substrate addition measured for every 30 sec by spectrophotometric analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 268.32, ALogP 2.63, HBA 5, HBD 1, PSA 84.82, QED 0.92
Compound (SMILES): CCOCOCc1ccc(-c2cncc(Cl)c2N2CCC3(CCNC3=O)CC2)o1
InChIKey: MUALTPHNMQEWKP-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.91, ALogP 3.61, HBA 6, HBD 1, PSA 76.83, QED 0.55
Compound (SMILES): O=C1NCCc2ccccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIKey: UWDICFMFWRZUKD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 431.47, ALogP 2.01, HBA 6, HBD 2, PSA 78.32, QED 0.76
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2ccc(C)cc2)o1
InChIKey: YRLWWURTTRTHMO-XIRDDKMYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 384.48, ALogP 3.13, HBA 4, HBD 3, PSA 91.57, QED 0.74
Compound (SMILES): COCc1cc2cc(/C(=N\O)Nc3cccc(Br)c3)ccc2o1
InChIKey: OITQVRCGHNZYSR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.22, ALogP 4.59, HBA 4, HBD 2, PSA 66.99, QED 0.3
Compound (SMILES): COc1ccc(C)cc1-n1cc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)nn1
InChIKey: NOBJPNQIXTZNJE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.49, ALogP 3.71, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: XKVOPAYQJWAHSZ-AFEGWXKPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.1427 nM (pChEMBL 9.850000381469727)
Descriptors: MW 858.08, ALogP 3.97, HBA 10, HBD 8, PSA 275.86, QED 0.04
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)c(C)c1S(=O)(=O)NCCc1ccccn1
InChIKey: VZJKHODKRVLNEB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 510.4, ALogP 2.72, HBA 7, HBD 2, PSA 123.05, QED 0.48
Compound (SMILES): COC(=O)C(C)(C)NC(=O)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: TWKLLEJUDFEZGR-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of wild type ERAP1 (unknown origin) using L-Rho-Succ-FKARKF as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by flourescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.81, ALogP 4.57, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): Nc1c(-c2c[nH]c3ccccc23)ccc2[nH]nnc12
InChIKey: XCKZNNNHJDXOHT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 249.28, ALogP 2.69, HBA 3, HBD 3, PSA 83.38, QED 0.45
Compound (SMILES): Cc1cn(C2CCN(Cc3cccc(Oc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)CC2)c(=O)[nH]c1=O
InChIKey: BLDIUVTWIXKUGA-UHFFFAOYSA-N
Target: Thymidylate kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WKE1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv TMPK expressed in Escherichia coli by coupled enzyme based spectrophotometric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.47, ALogP 5.51, HBA 5, HBD 1, PSA 67.33, QED 0.44
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCOC)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: PGWDDLZRCWTWAG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 536.1, ALogP 6.09, HBA 6, HBD 1, PSA 73.22, QED 0.26
Compound (SMILES): Cn1cc(-c2cnccc2Oc2ccc(NC(=O)c3cn(CC4CCOCC4)c(=O)n(-c4ccc(F)cc4)c3=O)cc2)cn1
InChIKey: DNERESFDWYSUCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using poly [Glu, Tyr] 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 596.62, ALogP 4.41, HBA 10, HBD 1, PSA 122.27, QED 0.28
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OCCF)ccn2)n1
InChIKey: BCMGBWXJNCBZBN-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 249.24, ALogP 1.61, HBA 5, HBD 0, PSA 57.01, QED 0.77
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1-c1ccncc1
InChIKey: WZZXQASMLXPKFY-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into template
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 559.67, ALogP 5.66, HBA 8, HBD 2, PSA 130.05, QED 0.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1cccc2ccccc12
InChIKey: MJNWJDDFFBWWKV-OFCXANMWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 667.87, ALogP 3.66, HBA 8, HBD 7, PSA 182.88, QED 0.1
Compound (SMILES): CCCNC(=O)c1cc(C(=O)NC)nn1[C@@H](C)c1ccccc1
InChIKey: SCGIYFPOPCABIL-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 314.39, ALogP 1.99, HBA 4, HBD 2, PSA 76.02, QED 0.86
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(C4CCN(C)CC4)n3c2)o1
InChIKey: IIMADOKMWMOETN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLAG-tagged MER (unknown origin) transfected in Cos-7cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 524.67, ALogP 5.16, HBA 9, HBD 0, PSA 80.52, QED 0.3
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)NC)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: DFCFIPOTHJCHHE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 571.78, ALogP 6.55, HBA 6, HBD 2, PSA 100.88, QED 0.12
Compound (SMILES): CN(C)Cc1ccc2c(c1)CN(c1cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c13)C2=O
InChIKey: DQRVZIFGESNLBU-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.53, ALogP 3.23, HBA 7, HBD 2, PSA 103.45, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: XVAHAWKTBLWERX-OEMINAGZSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to P38alpha MAPK (unknown origin) using Smad3 as substrate incubated for 1 hr in presence of ATP by ELISA based competitive binding potency assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 2543.15
Compound (SMILES): Nc1nc(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(-c2cccc(F)c2)s1
InChIKey: MRJSNOKUSBFGMJ-UHFFFAOYSA-N
Target: Calmodulin-sensitive adenylate cyclase (SINGLE PROTEIN), Bacillus anthracis
UniProt: P40136
Assay: Inhibition of Bacillus anthracis edema factor by cell free assay
Measurement: IC50 = 1335 nM (pChEMBL 5.880000114440918)
Descriptors: MW 492.25, ALogP 2.46, HBA 9, HBD 5, PSA 198.73, QED 0.24
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc(C(=O)N4CCC(N)C4)cc3)c2c1
InChIKey: AACMTGFJUPSOMN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 386.46, ALogP 2.33, HBA 6, HBD 2, PSA 107.93, QED 0.7
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cccc(C(=O)N[C@@H](C)C(=O)O)c2)c1=O
InChIKey: LHENOCMIWLEWDM-QFBILLFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by fluorescence based microplate reader assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 467.53, ALogP 0.21, HBA 8, HBD 3, PSA 139.66, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cc(CCN(C(=O)OC(C)(C)C)C2CC(C)(C)C2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: OARNAYFMWARBRB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 734.72, ALogP 9.77, HBA 8, HBD 2, PSA 114.91, QED 0.15
Compound (SMILES): CC(=O)N1CC2CC(C1)N2c1ccc2c(c1)CCN(S(=O)(=O)N(C)Cc1c(F)cccc1Cl)C2
InChIKey: UTHOUZCUAODABO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.03, ALogP 3.02, HBA 4, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): CCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
InChIKey: WVMDBISTNBNDSL-GAHAIKQWSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol measured by spectrometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4