lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-COFKYPDJSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Br)cc4)c3n2)cn1)NO
InChIKey: OGYYHOJNSMYMRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 498.39, ALogP 4.58, HBA 8, HBD 3, PSA 109.89, QED 0.17
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: OQZDHHAKMWVOPE-ZDUSSCGKSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 30 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: Kd = 1001 nM (pChEMBL 6)
Descriptors: MW 390.47, ALogP 3.86, HBA 7, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): CC(C)Oc1cc(Nc2cc3nc([C@](C)(O)C4CCN(C)CC4)ccc3cn2)c(F)cn1
InChIKey: WLPDYLPFPWPYBC-XMMPIXPASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.54, ALogP 4.24, HBA 7, HBD 2, PSA 83.4, QED 0.59
Compound (SMILES): O=C1NCC[C@@H]1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ONKQWEKXLJXNFX-LXIYXOSZSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 427.43, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): CC(C)(O)C(C)(C)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: SHLXCOZVEGHVOY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 554.76, ALogP 5.39, HBA 7, HBD 3, PSA 111.63, QED 0.4
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(C3CC3)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: USYCSZOWOYNZTK-RBJSKKJNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 491.64, ALogP 2.88, HBA 6, HBD 2, PSA 90.7, QED 0.69
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: BDQUIIKEEXIONO-FEBSWUBLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): C[C@H](O)CNC(=O)c1ccnc(C(=O)Nc2cccc([C@H](C)Sc3nncn3C)c2)c1
InChIKey: QMCYZLBKKPKDHL-KBPBESRZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.53, ALogP 2.43, HBA 8, HBD 3, PSA 122.03, QED 0.46
Compound (SMILES): COc1cccc(-c2cccc(C(=O)Nc3ccc(CNCCNC(C)=O)cn3)c2Cl)c1
InChIKey: QCTFWJDAMIUYKH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.94, ALogP 3.89, HBA 5, HBD 3, PSA 92.35, QED 0.43
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3cnc(C(C)(C)C)nc3)n2)cn1
InChIKey: DTIZAKWUPGYKSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.62, ALogP 4.91, HBA 8, HBD 2, PSA 110.51, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(OC(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: DLOPCYJUBDAZPE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 509.51, ALogP 5.18, HBA 6, HBD 2, PSA 98.78, QED 0.49
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: ILQFKLAHXRZMIP-NLTKVRBFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1358.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCOC(=O)c3ccccc3)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: LTCYIFYPCMCMPJ-WECGLMLBSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 796.53, ALogP 2.16, HBA 21, HBD 3, PSA 284.52, QED 0.13
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCCc3ccc(Cl)cc3)c2c1
InChIKey: VWJVHUIJHYPWND-LGJNPRDNSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 1661 nM (pChEMBL 5.78000020980835)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 4, PSA 85.29, QED 0.21
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCCC4)cc3)nc12
InChIKey: VATJFNNTPBAGST-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 390.54, ALogP 4.01, HBA 6, HBD 2, PSA 79.96, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc([C@H]2[C@@H]3CN(C(=O)[C@H]4C[C@]5(COC(=O)N5)C4)C[C@@H]32)cc1
InChIKey: VGMGSRITXRXVKF-SGGYOOMGSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL expressed in human HeLa cells assessed as amount of cleaved glycerol measured after 1 hrs by flow through assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 368.48, ALogP 3.04, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: KADCKFGWJPAORO-MXBUBSDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 495.44, ALogP 3.08, HBA 10, HBD 0, PSA 143.51, QED 0.26
Compound (SMILES): CC1CC(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)C1
InChIKey: TWAZOTPRIFBOQV-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.66 nM (pChEMBL 8.180000305175781)
Descriptors: MW 429.52, ALogP 3.24, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(C(F)(F)F)cc2)sc2c1CCCC2
InChIKey: NQFCPRFENTZVDH-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 11920 nM (pChEMBL 4.920000076293945)
Descriptors: MW 428.5, ALogP 5.63, HBA 4, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC1=O
InChIKey: JHXGDXCMDQELJJ-FTWOASMQSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 3583.34
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@@H]1CCNC1=O
InChIKey: LWHBTAZNEXDNMN-GOSISDBHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.4, ALogP 3.05, HBA 2, HBD 3, PSA 73.99, QED 0.63
Compound (SMILES): COc1ccccc1Oc1c(N)nc(-c2ccccc2)nc1OCCO
InChIKey: SYZIOKIKWUSCOE-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Inhibition of DHPS (unknown origin ) incubated for 30 mins by NAD/NADH-Glow assay
Measurement: IC50 = 53650 nM (pChEMBL 4.269999980926514)
Descriptors: MW 353.38, ALogP 2.9, HBA 7, HBD 2, PSA 99.72, QED 0.67
Compound (SMILES): CCc1ccc(N(CC2CCC2)S(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: IOMXQWLFMWBLTD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 483.63, ALogP 5, HBA 5, HBD 0, PSA 72.91, QED 0.55
Compound (SMILES): NCCCCN(C[C@H]1Cc2nccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: UYDSCTCHKJGAFX-XLIONFOSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.51, ALogP 2, HBA 6, HBD 2, PSA 79.96, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(C(=O)Nc3ccc(C(C)C)cc3)CC2)nc1
InChIKey: SOAVAABHFXLULI-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.46, ALogP 3.87, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): C=CC(=O)N1CCN(CCCCCn2nc(-c3ccc4ccccc4c3)c3c(N)ncnc32)CC1
InChIKey: FJACEVXCICGTON-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 (459 to 765 residues) expressed in Escherichia coli BL21 (DE3) by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 469.59, ALogP 3.73, HBA 7, HBD 1, PSA 93.17, QED 0.31
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc3cc(N4CCNCC4)ccc3cn2)c1.Cl
InChIKey: LMUGXZINYAPHTN-GMUIIQOCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 455.57, ALogP 3.37, HBA 7, HBD 2, PSA 87.97, QED 0.46
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIKey: AAYZSUSQZXGOIA-ZDUSSCGKSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.32, ALogP 1.66, HBA 3, HBD 3, PSA 83.8, QED 0.75
Compound (SMILES): O=C(C1CCN(CC(F)(F)F)CC1)N1Cc2cc(F)cnc2Nc2ccc(N3C[C@@H]4C[C@H]3CO4)cc21
InChIKey: COJUCQAWOGIMSE-PMACEKPBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation.
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 505.52, ALogP 4.06, HBA 6, HBD 1, PSA 60.94, QED 0.64
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCOCC1
InChIKey: HPRIRNAOACLZRA-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.59, ALogP 2.93, HBA 7, HBD 1, PSA 81.09, QED 0.52
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cccc(C(F)F)c1
InChIKey: VSYKTPHWMDCFTP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.57, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.57
Compound (SMILES): CCOc1cccc(-c2ccc3c(-c4cccc(OCC)c4)n[nH]c3c2)c1
InChIKey: PVTBUYDJYPXTOI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) (458 to 765 residues) transfected in Escherichia coli BL21(DE3) cells using Tyr04 peptide as substrate incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.44, ALogP 5.69, HBA 3, HBD 1, PSA 47.14, QED 0.48
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc(F)cc2F)n1
InChIKey: UIVQANRRSRFWTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 322.32, ALogP 4, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(C3CCN(C(=O)C4(C)CC4)CC3)ncnc12
InChIKey: IWCLIIZCQIISGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 380.52, ALogP 4.36, HBA 5, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): CC(=O)N1CCC[C@H](N(C)S(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: PCCHODVGQHVBGM-RDGPPVDQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.57, ALogP 2.49, HBA 4, HBD 0, PSA 66.92, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@]3(O)C[C@H]4CC[C@@H](C3)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: RPJLRNYVHLCSPD-SPEOLMPASA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 517.55, ALogP 6.99, HBA 3, HBD 3, PSA 69.56, QED 0.27
Compound (SMILES): COc1ccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc2)cc1
InChIKey: LXDZAXFHGMAABO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 22650 nM (pChEMBL 4.639999866485596)
Descriptors: MW 402.37, ALogP 3.92, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc[nH]n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CZEBEKGIRFFTCC-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.47, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): CC(O)(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccccc1
InChIKey: DTAXDIYQUPUDPL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.52, ALogP 1.51, HBA 6, HBD 1, PSA 96.38, QED 0.7
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ncc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
InChIKey: PRBCOKNVYAGTFE-YBWUJAAGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 425.48, ALogP 4.88, HBA 3, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): O=C(NCCc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1
InChIKey: YATXYMOVNGVBHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 342.75, ALogP 4.72, HBA 1, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(CO)(CO)Nc1ccc(C(=O)Nc2cccc(Br)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: IDSMDTDOYQKUCR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 490.4, ALogP 3.03, HBA 7, HBD 4, PSA 110.61, QED 0.44
Compound (SMILES): Cc1c(F)cccc1Nc1c(Nc2ccc3c(c2O)S(=O)(=O)CCC3)c(=O)c1=O
InChIKey: JLYGCBHAAJYMQU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 416.43, ALogP 2.64, HBA 7, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2
InChIKey: AWVPNUWHMBPXOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human BRD3 domain 1 assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 604.73, ALogP 3.73, HBA 8, HBD 4, PSA 167.13, QED 0.12
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1ccnc2ccccc12
InChIKey: CTPAZDOHWRHEMS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 385.39, ALogP 2.86, HBA 8, HBD 2, PSA 124.75, QED 0.49
Compound (SMILES): N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccc(F)cc1
InChIKey: GAQZQIFBTJYVDM-LBPRGKRZSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 262.29, ALogP 0.73, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(Oc3ccc(O)nc3)c12
InChIKey: KEGUVIWFOUJFET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.94, ALogP 4.81, HBA 8, HBD 3, PSA 142.98, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CN(Cc3ccccc3)CC3CCC3)cc2)cc1
InChIKey: MPWJHTMOWATEBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 490.67, ALogP 5.46, HBA 4, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
InChIKey: AHIZIZVAACFYNM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B-NS3 protease expressed in Escherichia coli assessed as fluorescence emission using Bz-nKRR-AMC as substrate by microplate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.49, ALogP 3.6, HBA 8, HBD 1, PSA 113.51, QED 0.45
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=N)=O)c(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: WZHRCQUROWIKPK-OMCITGBRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 541.76, ALogP 5.15, HBA 6, HBD 2, PSA 103.46, QED 0.51
Compound (SMILES): COc1cc2cc(C#N)ccc2c(OC)c1Oc1cc(NC(C)C)nc(Nc2ccc(C#N)cc2)n1
InChIKey: VZZLARYSCDCAAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorimetric analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.53, ALogP 5.75, HBA 9, HBD 2, PSA 125.11, QED 0.32
Compound (SMILES): CC1=C(C(=O)Nc2nnc(C)s2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: IAIHXGUIBHXWGO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 479.95, ALogP 4.67, HBA 9, HBD 3, PSA 117.33, QED 0.39
Compound (SMILES): O=C(O)Cc1csc2c(Cl)c(O[C@@H]3CCc4nc(C(F)(F)F)ccc43)cc(Cl)c12
InChIKey: ZXMIRKOKMBTOOV-GFCCVEGCSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 462.28, ALogP 6.32, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cc1cnc(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)s1
InChIKey: HQXQGUAHPSERIO-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 330.46, ALogP 2.82, HBA 5, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCCCc2ccccc2)o1
InChIKey: MIBKLSWBYDFURE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 979.8 nM (pChEMBL 6.010000228881836)
Descriptors: MW 375.43, ALogP 3.36, HBA 7, HBD 1, PSA 99.83, QED 0.52
Compound (SMILES): CCn1cc(CNC(=O)C2=C(C)NC(Nc3nc4ccc(F)c(N)c4o3)=N[C@@H]2c2ccc(C)cc2Cl)cn1
InChIKey: IYXWIOZZAOICJH-JOCHJYFZSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 537, ALogP 4.43, HBA 9, HBD 4, PSA 135.39, QED 0.27
Compound (SMILES): O=C(O)Cc1csc2cc(O[C@@H]3COc4ncccc43)cc(Cl)c12
InChIKey: VFUJXCLNTNRZMS-CYBMUJFWSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 361.81, ALogP 4.09, HBA 5, HBD 1, PSA 68.65, QED 0.76
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCCCn2cncc2C)ccc1OCCCCN(C)C
InChIKey: PEUZVWVRNPUKRO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 494.64, ALogP 4.12, HBA 7, HBD 1, PSA 84.75, QED 0.34
Compound (SMILES): COc1ccc(C2CNCCN2C(=O)N2CCC(O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)cc1
InChIKey: DKDOUIBZLMOJRA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 557.7, ALogP 3.68, HBA 7, HBD 2, PSA 99.93, QED 0.5
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)C2(CCCC2)C1
InChIKey: XPTDNDFFPAJFIO-WNEYBHKTSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.7, ALogP 4.71, HBA 7, HBD 1, PSA 93.25, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2CC1CCCCC1
InChIKey: PCANUEBDFNBUDW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 431.46, ALogP 4.86, HBA 3, HBD 2, PSA 66.89, QED 0.61
Compound (SMILES): CC(C)(O)c1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: MSWWPTVTRJTXQS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 608.71, ALogP 3.31, HBA 9, HBD 4, PSA 147.99, QED 0.34
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)O
InChIKey: PKDXPHTYXBJISW-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 343.17, ALogP 2.4, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): CC(=O)N1CC[C@H](Oc2nc(-c3n[nH]c(=O)[nH]3)cc3ccccc23)C1
InChIKey: YFGTVWDQSBQMBM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk (unknown origin) assessed as inhibition of phosphorylation of FAM-labelled peptide substrate
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 339.36, ALogP 1.31, HBA 5, HBD 2, PSA 103.97, QED 0.75
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccncc3)cc2o1
InChIKey: VVEHIHJENABCKF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.25, ALogP 3.79, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): CC(C)n1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Nc2ncnc3c2OC(C)(C)C(=O)N3)cc1
InChIKey: DNLJSDBUTQVJRV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 5.05, HBA 8, HBD 4, PSA 135.09, QED 0.39
Compound (SMILES): O=C(Cc1ccnc(NS(=O)(=O)C2CC2)n1)Nc1ccc(-c2ccccc2)cc1
InChIKey: UATSAZTVLFSZRR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.48, ALogP 3.23, HBA 5, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: NJZWHPATRMRQTH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of rat UT-B expressed in MDCK cells
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 289.25, ALogP 2.4, HBA 5, HBD 2, PSA 114.48, QED 0.66
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2ccnc(C(=O)Nc3cccc([C@H](C)Cc4nncn4C)c3)c2)C1
InChIKey: FGBMWTKHANJZHA-OXQOHEQNSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.24, HBA 7, HBD 2, PSA 105.04, QED 0.58
Compound (SMILES): O=C1CC(C2CCOCC2)Oc2ccc(S(=O)(=O)N3CCCC3c3ccccc3C(F)(F)F)cc21
InChIKey: HKDZXOPSBJJNFX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 509.55, ALogP 4.99, HBA 5, HBD 0, PSA 72.91, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CCO2
InChIKey: QBPZNOSHKRIJPT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.5, ALogP 6.04, HBA 5, HBD 1, PSA 69.68, QED 0.48
Compound (SMILES): CC(C)c1ccc(-c2nc(NC(C)(C)CO)cnc2C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)cc1
InChIKey: BIKOSPQUESHTQG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.7, ALogP 4.78, HBA 7, HBD 4, PSA 133.31, QED 0.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: CJSRVHGHQODFNE-ARSAYLLESA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of TAM-3Y-F2Pmp peptide binding to N-terminal His6-fused STEP32 (282 to 563 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) measured for 30 mins by fluorescence polarization method
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 995.89, ALogP -4.41, HBA 15, HBD 15, PSA 471.7, QED 0.03
Compound (SMILES): CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: NZWNGZWURJFQPT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: HTRF Assay: Each 15 μL HTRF reaction in a 384-well black Proxiplate (Perkin Elmer) contained either 1 nM (data in table 1b) or 10 nM (data in table 1a) Trx-6xHis-BCL6 (in house-produced, human BCL6 BTB domain covering amino-acid sequence 5-129), 300 nM BCOR-AF633 peptide (RSEIISTAPSSWWPGP-Cys-AlexaFluor 633-amide, Cambridge Research Biochemical) and 0.5 (data in table 1b) or 1 nM (data in table 1a) anti-6xHis-Terbium cryptate (CisBio Bioassays, France), in assay buffer (25 mM Hepes pH8, 100 mM NaCl, 0.05% Tween20, 0.5 mM TCEP, 0.05% bovine serum albumin). Test compounds in DMSO or DMSO alone were added to the wells using an ECHO550 acoustic dispenser (Labcyte Inc) to give the appropriate test concentration in 0.7% v/v DMSO final. After 2 hours incubation at room temperature the plate was read on an Envision plate reader (Perkin Elmer) with 337 nm laser excitation, a first emission filter APC 665 nm and a second emission filter Europium 615 nm. The % inhibition at each concentration was calculated by normalising FRET ratio to the appropriate high (DMSO with all reagents) and low (DMSO without BCL6) controls. The compound IC50S were determined using GraphPad Prism 6.0 or Dotmatics (Bishops Storford, UK) software by fitting the normalised data to a sigmoidal four-parameter logistic fit equation.
Measurement: IC50 = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.89, ALogP 4.17, HBA 8, HBD 2, PSA 108.52, QED 0.46
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1C[C@@H](CO)OCC12CC2
InChIKey: QFOMIVFCBXUTRU-BXWFABGCSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 470.49, ALogP 4.5, HBA 3, HBD 2, PSA 65.56, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCC3[C@H](C(=O)NC5C)C3(F)F)n(C)c12
InChIKey: XVDOJGKFRPGAMA-XOAKMBAOSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of human PAD4 using BAEE as substrate incubated for 30 mins by spectrophotometric based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 645.75, ALogP 5.18, HBA 8, HBD 2, PSA 120.3, QED 0.32
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(CF)C3)cc2F)N1CC(C)(C)F
InChIKey: PQLNPBZOUBHAHI-SGANQWHYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 459.53, ALogP 5.94, HBA 2, HBD 1, PSA 22.27, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GWTQSFFWGPPQBL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 475.91, ALogP 5.65, HBA 6, HBD 3, PSA 91.55, QED 0.35
Compound (SMILES): Cc1cc(Nc2cc(-c3cnn(C)c3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)C)cc4)cc3)n2)[nH]n1
InChIKey: PUXKUKAJNLBSKU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 322.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 521.63, ALogP 5.7, HBA 8, HBD 4, PSA 125.44, QED 0.2
Compound (SMILES): CC(C)Oc1cccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
InChIKey: LJJWRMILVQWBQQ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 3.61, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1cccc(OCCN2CCCC2)c1)c1ccccc1
InChIKey: IDHYJIFZJCQEHU-DQSJHHFOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled-ligand from ERalpha (unknown origin) by competitive binding assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 413.56, ALogP 6.24, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC3=C(CN(C(=O)[C@@H](O)c4ccccc4)C3)C2)cc1O
InChIKey: OGTUUUFZGHMJRE-FQEVSTJZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 430.48, ALogP 1.28, HBA 6, HBD 2, PSA 107.38, QED 0.69
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(-c3nc(NC(P(=O)(O)O)P(=O)(O)O)c4ccsc4n3)c2)cc1F
InChIKey: VYQUUJZSZVRUJN-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 604.47, ALogP 3.36, HBA 9, HBD 6, PSA 208.27, QED 0.15
Compound (SMILES): CCCC(CCC)COc1cc([C@H](O)CCN)ccc1F
InChIKey: WDYVEMOTVIKKNU-MRXNPFEDSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.41, ALogP 3.8, HBA 3, HBD 2, PSA 55.48, QED 0.69
Compound (SMILES): CC(=O)NC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1ccc2c(c1)NCCO2
InChIKey: XLNXRCSKFXOQAR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.6, ALogP 1.28, HBA 8, HBD 2, PSA 126.51, QED 0.54
Compound (SMILES): COc1ccc(CNc2nc(SCc3ccc(C(=O)Nc4ccc(F)cc4N)cc3)nn3cccc23)cc1
InChIKey: OHXFPFILJOIWSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.61, ALogP 5.62, HBA 8, HBD 3, PSA 106.57, QED 0.17
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H]4[C@@H](O)[C@@H]4C3)ccn2)c1
InChIKey: VKVZNWRRTOXNBA-JNEVIBOXSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 446.51, ALogP 1.87, HBA 7, HBD 2, PSA 113.24, QED 0.6
Compound (SMILES): COc1ccccc1-c1cncc2c1CN(c1ccccc1)C2=O
InChIKey: GIFOMSPYZPAVIT-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 316.36, ALogP 3.92, HBA 3, HBD 0, PSA 42.43, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cnccc3o2)N1
InChIKey: WGRISCQWNVXZSC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 517.93, ALogP 4.3, HBA 9, HBD 4, PSA 154.63, QED 0.3
Compound (SMILES): CCNc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: WXNCNCFSSXIITM-CYBMUJFWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 444.46, ALogP 4.17, HBA 6, HBD 1, PSA 75.94, QED 0.62