lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccc(/N=c2\[nH]c(=O)n(C[C@H](O)CO)c(=O)n2Cc2ccc(Cl)cc2)cc1Cl
InChIKey: YRGHQEUUFNBPHY-KRWDZBQOSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 495.36, ALogP 2.07, HBA 8, HBD 3, PSA 121.84, QED 0.44
Compound (SMILES): CC(C)Sc1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: XEFLYXHQEVYYEH-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 491.66, ALogP 4.33, HBA 5, HBD 1, PSA 69.72, QED 0.48
Compound (SMILES): Cc1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: FTNDRPWYMUJHIP-BKMJKUGQSA-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 465.6, ALogP 2.32, HBA 6, HBD 2, PSA 90.7, QED 0.73
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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NCC(=O)O
InChIKey: ZDZBUKLRTPHIJF-ZLZHCUFTSA-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1314.31
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3cccnc3CC[C@H]2C2CC2)C1=O
InChIKey: QHEXIHFMBFZCSJ-WXVAWEFUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.56, ALogP 2.71, HBA 6, HBD 2, PSA 120.94, QED 0.66
Compound (SMILES): C=C(c1ccccc1)[C@H]1CN2C(=O)c3ncccc3[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CN1
InChIKey: PEZYVERQODPIGD-LGVFNWMJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.51, ALogP 3.46, HBA 6, HBD 1, PSA 72.92, QED 0.65
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6cccnc6)CC5)cc4)CC3)c2c1
InChIKey: HZDZFKPGNSHRDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 574.77, ALogP 6.06, HBA 6, HBD 1, PSA 79.26, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CCC(F)(F)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: VMBDYJYYWFAIPR-XZKYERAWSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.59, ALogP 1.17, HBA 7, HBD 5, PSA 171.13, QED 0.25
Compound (SMILES): O=C(c1ccc(Nc2ncc(F)c(-c3ccc4ncc(N5CCOCC5)nc4c3)n2)nc1)N1CCNCC1
InChIKey: HHUITPYJTITMMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 515.55, ALogP 2.25, HBA 10, HBD 2, PSA 121.29, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1/C=C/c1ccc(F)cc1)c1ccccn1
InChIKey: CHEXDCNCMSHLOQ-DHZHZOJOSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to recombinant human alpha-syn aggregates assessed as dissociation constant by SPR analysis
Measurement: Kd = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 318.35, ALogP 4.64, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc6cnccn56)CC4)ccc3C2=O)C(=O)N1
InChIKey: IWUZLDBCMHDKSS-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 458.52, ALogP 1.87, HBA 7, HBD 1, PSA 99.91, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)Nc1ccc(Cl)cc1
InChIKey: LHHKPDLNTFWNNJ-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 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 353.65, ALogP 4.47, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1cc2ccc3c4cc(OC)c(OC)cc4c(=O)n(CCN(C)C)c3c2cc1OC
InChIKey: ZYAKTTFWPUIVGH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-Cy5-GATCTAAAAGACTT-pY-3' as substrate measured after 15 mins by gel based fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 436.51, ALogP 3.9, HBA 7, HBD 0, PSA 62.16, QED 0.41
Compound (SMILES): Cc1cc(CCn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: VVMVYBJXHHXSSH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.46, ALogP 4.15, HBA 6, HBD 1, PSA 86.35, QED 0.57
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCCC1CCO
InChIKey: WLZYWUPXUKGRHX-IWZNKUOBSA-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 456.51, ALogP 5.51, HBA 2, HBD 2, PSA 56.33, QED 0.53
Compound (SMILES): Cc1ccccc1C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ITZTUWADDZCIAR-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1520.79
Compound (SMILES): Cc1c(C(=O)NCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: VVIUBWSIGSHNCP-QNEJGDQOSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 481.6, ALogP 6.37, HBA 6, HBD 2, PSA 91.87, QED 0.19
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCC(CO)(CO)CC1
InChIKey: MWXHOTKBVUVUML-QAQDUYKDSA-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 472.51, ALogP 4.34, HBA 3, HBD 3, PSA 76.56, QED 0.52
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c1
InChIKey: UWZIRWYWTXUUPP-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 402.5, ALogP 3.77, HBA 6, HBD 2, PSA 80.65, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1N1Cc2nn(C(CO)c3cccc(Cl)c3)c(C)c2C1
InChIKey: MSDCROCFUJGBCQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 464.96, ALogP 3.52, HBA 9, HBD 2, PSA 96.92, QED 0.45
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(OCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: GBAYBCPJSLOJHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 279.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.5, ALogP 3.23, HBA 11, HBD 3, PSA 164.41, QED 0.28
Compound (SMILES): C[C@H]1NC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2NC1=O
InChIKey: GEOKFUUKVIUZBC-NXEZZACHSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 368.37, ALogP 2.11, HBA 6, HBD 3, PSA 100.42, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: AOMXASJNOXDGQS-MHORFTMASA-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.55, ALogP 2.15, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): COc1cccc(/C=C/c2n[nH]c(=O)o2)c1
InChIKey: UJEQUBXUOJCFKP-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 218.21, ALogP 1.54, HBA 4, HBD 1, PSA 68.12, QED 0.85
Compound (SMILES): COc1cc(OC)cc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)c1
InChIKey: BIOGSGLOVMYWDH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 407.49, ALogP 3.01, HBA 7, HBD 3, PSA 109.78, QED 0.3
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: FRDJADFXTPFQQV-MZNJEOGPSA-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 495.52, ALogP 4.16, HBA 5, HBD 1, PSA 75.43, QED 0.63
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc(Cl)c1OC(C)(C)C(=O)O
InChIKey: HYKCTJDLYFUROT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 485.85, ALogP 4.18, HBA 7, HBD 1, PSA 95.58, QED 0.54
Compound (SMILES): CON(C)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)[C@@H](C)C2
InChIKey: HMAVCPDTRDJXEL-JTQLQIEISA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.83, ALogP 2.68, HBA 4, HBD 2, PSA 90.56, QED 0.8
Compound (SMILES): COC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccc(F)cc1
InChIKey: QAYNRSVXRSVFGO-CEUCYRDJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using L-[3H]-arginine as substrate incubated for 1 hr
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 345.35, ALogP 2.88, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1
InChIKey: YTDWCUZDAXLKFU-JOCHJYFZSA-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 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 485.6, ALogP 4.16, HBA 9, HBD 2, PSA 115.44, QED 0.41
Compound (SMILES): Cc1cccc(Oc2ncnc3sc(C)c(C)c23)c1
InChIKey: QAFIREFGLBGURD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.36, ALogP 4.41, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): O=C(Nc1ccc(CN2CCCC[C@H]2C(=O)O)cn1)c1cccc(-c2ccccc2)c1Cl
InChIKey: YSGUQVLDKGJGJZ-NRFANRHFSA-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 449.94, ALogP 5.09, HBA 4, HBD 2, PSA 82.53, QED 0.55
Compound (SMILES): O=S(=O)(Oc1ccc(/C=N/N=c2\scc(-c3ccccc3)n2-c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: HNBHTMGDVLPSOT-HSTUYHSTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 653.55, ALogP 7.27, HBA 7, HBD 0, PSA 73.02, QED 0.08
Compound (SMILES): Cc1nc2c(o1)CCN(Cc1cc3c(c(C(F)(F)F)c1)CN(c1cccc(C4(Cc5nncn5C)COC4)c1)C3=O)C2
InChIKey: UVHJIIKXCMQVMV-UHFFFAOYSA-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 578.6, ALogP 4.36, HBA 8, HBD 0, PSA 89.52, QED 0.34
Compound (SMILES): CC12CC(CNCc3cc4ccc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: WJGMDDNKXWCYNS-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.54, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.41
Compound (SMILES): COC(=O)c1cc(-c2ncco2)c(C(F)(F)F)cc1N
InChIKey: WURZQJWELZMFAQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 286.21, ALogP 2.73, HBA 5, HBD 1, PSA 78.35, QED 0.68
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2(OC)CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: HWMVEUVCYTZXSW-YSJNHPSYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 682.9, ALogP 4.85, HBA 8, HBD 1, PSA 91.42, QED 0.34
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3ccc(OCC(=O)NCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)cc(C(F)(F)F)c12
InChIKey: CDYHQHRWIHCHDC-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Inhibition of recombinant FOXM1-DBD (unknown origin) binding to DNA measured after 30 mins by biochemical EMSA assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 891.86, ALogP 5, HBA 13, HBD 5, PSA 220.38, QED 0.05
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(N2CCO[C@H](C)C2)n1
InChIKey: PHZLGIXHMWRJAC-HXUWFJFHSA-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 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 543.69, ALogP 2.98, HBA 8, HBD 3, PSA 124.1, QED 0.46
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: JVCGZJNJDNGNAJ-UFYCRDLUSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 557.95, ALogP 2.57, HBA 6, HBD 4, PSA 133.83, QED 0.34
Compound (SMILES): CN1CC(CNC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1=O
InChIKey: PQXNAYYSXVODQT-QBIRGWOPSA-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 455.48, ALogP 4.34, HBA 2, HBD 2, PSA 65.2, QED 0.6
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: LKMNVWCDUCOIDP-AULYBMBSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 11.66 nM (pChEMBL 7.929999828338623)
Descriptors: MW 395.39, ALogP 3.05, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): Cc1c(Nc2nc3c(s2)CCCC3=O)cc(Cl)cc1OC1CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)CC1
InChIKey: OGODHXWGKYDWLS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 533 nM (pChEMBL 6.269999980926514)
Descriptors: MW 583.98, ALogP 6.87, HBA 6, HBD 1, PSA 71.53, QED 0.38
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2[nH]nc(C(=O)N3CCCCO3)c2C1
InChIKey: GHSREVLALNONGY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.84, ALogP 2.82, HBA 4, HBD 2, PSA 90.56, QED 0.83
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LRSUGMPLWWDHBW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 914.12, ALogP 5.67, HBA 11, HBD 3, PSA 173.69, QED 0.09
Compound (SMILES): O=C(NC1(CCO)CC1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: UQNXJXQRBQPUFC-SHTZXODSSA-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 0.53
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCNC(=O)CCc2nc3cc(OC)ccc3[nH]2)cc1)c1ccccc1
InChIKey: KZEBVSZDNUJETP-HFVQNJLVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 614.75, ALogP 6.52, HBA 5, HBD 4, PSA 116.34, QED 0.07
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: HSRTVRBOFWARDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 319.39, ALogP 2, HBA 3, HBD 2, PSA 92.5, QED 0.9
Compound (SMILES): O=C1CCCc2nn(CC(=O)N3CCN(c4ccccc4)CC3)cc21
InChIKey: KWEFOVWAUUWLMN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 338.41, ALogP 1.75, HBA 5, HBD 0, PSA 58.44, QED 0.86
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
InChIKey: LFRZWTUDQUJIOZ-ZWKOTPCHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 catalytic domain using FRET substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.26, ALogP 4.7, HBA 5, HBD 2, PSA 89.6, QED 0.62
Compound (SMILES): CN(CC1CC1)C(=O)c1ccc(OCc2cncc(-n3cc(-c4ccn(C)n4)c4c(N)ncnc43)c2)cc1N
InChIKey: FYIWWRRUYQCKGQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 523.6, ALogP 3.44, HBA 10, HBD 2, PSA 143, QED 0.29
Compound (SMILES): CN1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1
InChIKey: ONQKCUDWLUMARG-GMCHKSTQSA-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 541.7, ALogP 4.02, HBA 6, HBD 1, PSA 81.91, QED 0.54
Compound (SMILES): NC(=O)c1c(F)ccc(OCCCc2cccc(C(F)(F)F)c2)c1F
InChIKey: LEHJEUGFXWKVLT-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Bacillus subtilis
UniProt: A5Z1V5
Assay: Binding affinity to Bacillus subtilis FtsZ polymer assessed as dissociation constant by fluorescence anisotropy analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 359.29, ALogP 4.09, HBA 2, HBD 1, PSA 52.32, QED 0.62
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCNCC5)cn4)ncc3F)cc2nc1C
InChIKey: PVZHWRGPKVCTLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP 3.03, HBA 8, HBD 2, PSA 108.82, QED 0.48
Compound (SMILES): COc1ccc(F)cc1-n1[se]c2ccccc2c1=O
InChIKey: DULMUIKFSYXIGY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: SGKSNHUSKUVYHG-CAMZNCDDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1215.47
Compound (SMILES): CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
InChIKey: GCEDZTWELCPACO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 496.48, ALogP 5.58, HBA 3, HBD 0, PSA 26.79, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCC(C)NC(=O)c2cccc(C)c2)c1
InChIKey: DGUKYJGWBQBUSU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 600.74, ALogP 5.4, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(OC5CNC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MDZOQHGMTRUIGB-UHFFFAOYSA-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 499.49, ALogP 2.86, HBA 7, HBD 1, PSA 81.51, QED 0.56
Compound (SMILES): O=C1c2nc3cccc(Br)c3n2CCN1Cc1ccc(Cl)cc1
InChIKey: MNMMYRNEABEESW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.67, ALogP 4.11, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccccc2)[C@H]2C=C[C@@H]1C2
InChIKey: ZDIREJTXQKRZCD-CYMHYUIHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 494.6, ALogP 4.21, HBA 6, HBD 3, PSA 113.24, QED 0.42
Compound (SMILES): CNC(=O)C1CCN(c2cncnc2-c2ccccc2)CC1
InChIKey: WIDCTNNNDVXEQY-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 296.37, ALogP 2.11, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: WJKOUNAYGALBAZ-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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 544.72, ALogP 3.68, HBA 8, HBD 4, PSA 136.55, QED 0.4
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC[C@H](N(C)C)C3)ccn2)c1
InChIKey: QCYDGILMROAWBK-JXFKEZNVSA-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 479.61, ALogP 3.09, HBA 8, HBD 1, PSA 96.25, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](C(=O)Nc2ccc3c(c2)/C(=C/c2cnc[nH]2)C(=O)N3)c2ccccc2)c(=O)n1Cc1ccc(F)c(F)c1
InChIKey: KHPDVVDNRUBARQ-YJWYJIRDSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of recombinant full length human His-tagged PDK1 expressed in Baculovirus expression system in presence of ATP measured by Bradford protein assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 620.62, ALogP 4.81, HBA 6, HBD 4, PSA 137.98, QED 0.18
Compound (SMILES): CC(Sc1nncn1C)c1ccc(OC(F)(F)F)c(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VCLFWUDARKICCN-UHFFFAOYSA-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 491.42, ALogP 5.23, HBA 7, HBD 1, PSA 81.93, QED 0.38
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(Cl)o1
InChIKey: MCMURQKKFWHHRJ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 363.27, ALogP 2.57, HBA 4, HBD 0, PSA 53.76, QED 0.77
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CN1CCN(C)c2c(Cl)cc(-c3c(C)noc3C)c(Cl)c2C1=O
InChIKey: JBZAFOCDCPBKSF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 491.38, ALogP 4.36, HBA 6, HBD 1, PSA 91.67, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)C(F)(F)F)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WWABVGLZRBMACQ-AEDCBLDQSA-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 485.43, ALogP 4.97, HBA 2, HBD 4, PSA 77.15, QED 0.37
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5=CCOC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: BMFMXOIIRGJBAY-UHFFFAOYSA-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 496.49, ALogP 3.92, HBA 6, HBD 0, PSA 69.48, QED 0.54
Compound (SMILES): COc1cc([C@H]2c3ncccc3C(=O)N3C=CN(C(C)=O)C[C@H]23)cc2c1OCO2
InChIKey: SCAMUIOJOQXVJF-CRAIPNDOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.4, ALogP 2.11, HBA 6, HBD 0, PSA 81.2, QED 0.78
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)CCc3ccc(F)cc3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: YJTBAGGDIGVQNF-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.68, ALogP 4.51, HBA 5, HBD 1, PSA 82.85, QED 0.46
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: NSCDNKHORDISMT-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 493.93, ALogP 4.06, HBA 8, HBD 3, PSA 109.37, QED 0.39
Compound (SMILES): O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3ncc(Cl)cc3Cl)ncc2c1)N1CCC(n2cccn2)CC1
InChIKey: GTXCPHXJQZUDIP-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11 assessed as inhibition of factor 12a mediated activation using z-GPR-AFC measured after 60 mins by fluorescence assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 593.52, ALogP 5.82, HBA 7, HBD 0, PSA 93.45, QED 0.28
Compound (SMILES): CC[C@@H](C)C(=O)N1CCC(O)(Cn2cc(C(=O)N(C)C)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: KCLCRDVIHOZLRB-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 493.65, ALogP 3.79, HBA 5, HBD 1, PSA 82.85, QED 0.66
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)O)cc3C(F)(F)F)C2=O)c1
InChIKey: AHFOFYPKUCDNTP-GFCCVEGCSA-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 444.41, ALogP 4.04, HBA 5, HBD 1, PSA 88.32, QED 0.64
Compound (SMILES): COc1cccc(-c2cccc(N3CC(N4CCN(c5ncccn5)CC4)CC3=O)c2)c1
InChIKey: DPIHFXDKLYEYQP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 429.52, ALogP 3.08, HBA 6, HBD 0, PSA 61.8, QED 0.62
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)n2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: WKSWITOUPJYOBQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): CNc1cccc(C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccc(C)cc2)c1
InChIKey: NNZOPUIQGUQZOZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.42, ALogP 4.26, HBA 3, HBD 3, PSA 73.99, QED 0.58
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6[nH]ncc6c5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JAEGXTSONZTMSX-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 457.53, ALogP 2.7, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): [2H]C([2H])(NCC1CCC1)c1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: MFQFZLWCFZZHAI-DOBBINOXSA-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.43
Compound (SMILES): C#CCNCc1cc2ccc(CNC(=O)c3cc(=O)n4ccccc4n3)cc2[nH]1
InChIKey: TXPRNKKBKBMDAH-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 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.43, ALogP 1.83, HBA 5, HBD 3, PSA 91.29, QED 0.35
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)Cc2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GGJWQYLHFOLKHD-RXYZOABWSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 555.98, ALogP 3.53, HBA 5, HBD 3, PSA 113.6, QED 0.39
Compound (SMILES): CN(C)c1nc(=O)n(CCO)c2cc(Cl)ccc12
InChIKey: FJRUQGUWEHZXSI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of full length recombinant human N-terminal His6-tagged MAT2A expressed in Escherichia coli using methionine and ATP as substrate incubated for 90 mins by biomol green reagent based assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 267.72, ALogP 1.11, HBA 5, HBD 1, PSA 58.36, QED 0.91
Compound (SMILES): CON(C)C(=O)Oc1cccc(C(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: MTHRJZCNFZAWJL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Ellman's method
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.41, ALogP 3.13, HBA 4, HBD 2, PSA 83.66, QED 0.66
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: IAQVFAQSKCBOQR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 687.89, ALogP 6.18, HBA 9, HBD 2, PSA 97.79, QED 0.19
Compound (SMILES): CC(c1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1)N1CCCC1
InChIKey: JULSWJJCASCAMC-UHFFFAOYSA-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 487.61, ALogP 3.4, HBA 8, HBD 1, PSA 98.06, QED 0.52
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5nc6ccccc6s5)CC4)ccc3C2=O)C(=O)N1
InChIKey: BCUAHBPXSNSQRT-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 474.59, ALogP 3.44, HBA 6, HBD 1, PSA 82.61, QED 0.59
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(N)=O)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: COXPNHLVDNFSII-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 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 500.95, ALogP 4.61, HBA 7, HBD 4, PSA 134.64, QED 0.32
Compound (SMILES): Cn1cnnc1[C@@H](F)C1(c2cccc(N3Cc4c(cc(CN5CCCCC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: WBEKATYRYKSDKR-XMMPIXPASA-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 543.57, ALogP 4.96, HBA 6, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
InChIKey: RTULGPVETKENAF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cortical homogenate using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1.85 nM (pChEMBL 8.729999542236328)
Descriptors: MW 579.81, ALogP 6.73, HBA 6, HBD 1, PSA 66.37, QED 0.2
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GISZXSGOPYUBSG-BHEJXMHWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1492.73
Compound (SMILES): COc1cccc(NC(=S)NCCNS(=O)(=O)c2ccc(-c3ccccc3Oc3ccc([N+](=O)[O-])cc3)s2)c1
InChIKey: QCIWFFMDAZUZDV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to full length human MCL1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.7, ALogP 5.39, HBA 8, HBD 3, PSA 131.83, QED 0.09
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(S(C)(=O)=O)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: CUYWRHRMBXNNQI-IFIVVKAWSA-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 568.78, ALogP 5.05, HBA 6, HBD 1, PSA 96.68, QED 0.5