lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c2c1CSCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(=O)[O-])n(C)c3c-2c(Cl)ccc13.[Na+]
InChIKey: IOEIBOPGDGMYDG-UHFFFAOYSA-M
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Cy5-labeled BIM BH3 peptide (H3N-(C/Cy5Mal)-WIAQELRRIGDEFN-OH) from MCL-1 (unknown origin) assessed as inhibition constant incubated for 60 mins by HTRF assay
Measurement: Ki = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 672.23, ALogP 7.81, HBA 8, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): CC(C)c1c[nH]c2c(C(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cccc12.Cl
InChIKey: KLPVPWBMPRIPEC-DAQFEUKDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 527.67, ALogP 4.36, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): O=C1Nc2ccc(NCc3cc(F)ccc3F)cc2/C1=C/c1ccc[nH]1
InChIKey: YZULEPZKILGFNE-YVLHZVERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 351.36, ALogP 4.4, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): CN1CCC(NC2=N/C(=C\c3ccc4ncsc4c3)C(=O)N2)C1=O
InChIKey: MJXIIYIGVBRQNO-SDQBBNPISA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.4, ALogP 0.94, HBA 6, HBD 2, PSA 86.69, QED 0.8
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(C(=O)O)c3)nc(Oc3c(Cl)cccc3Cl)n2)cc1
InChIKey: MCBVFNHHHJINGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 483.31, ALogP 6.09, HBA 7, HBD 2, PSA 106.46, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCN2CCN(S(=O)(=O)c3ccc(NC(=O)NCc4cccnc4)cc3)CC2)C(C)(C)C)cc1
InChIKey: HKOMBGDHYJAELG-XMJUXVDFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins in presence of ATP by fluorescence based microplate reader analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 948.18, ALogP 3.54, HBA 13, HBD 5, PSA 224.73, QED 0.09
Compound (SMILES): C[C@H]1CCCN1C(=O)c1ccc2cnc(NC3CCN(S(N)(=O)=O)CC3)nc2c1
InChIKey: WQXUQKYTKVVMDE-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Binding affinity to CDK2/Cyclin E1 (unknown origin) using Ulight-MBP as substrate assessed as inhibition constant preincubated for 30 mins followed by substrate addition measured after 90 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 418.52, ALogP 1.33, HBA 6, HBD 2, PSA 121.52, QED 0.77
Compound (SMILES): NCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VDAVLFRGUDYBFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor stably expressed in HEK293 cells by Cheng-Prusoff equation analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.36, ALogP 2.81, HBA 5, HBD 1, PSA 74.69, QED 0.68
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(-c4ccnc(N)c4)n3)c(N3CCC(C(N)=O)CC3)cc2O1
InChIKey: KOSXUOWNAKWCDZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 476.54, ALogP 2.99, HBA 8, HBD 3, PSA 149.6, QED 0.51
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3ccc(Cl)cc32)[C@H]1c1ccc(Cl)cc1
InChIKey: QFJZCGUFJQNVTK-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 582.53, ALogP 6.56, HBA 5, HBD 4, PSA 99.69, QED 0.26
Compound (SMILES): Cc1cc(-c2ccc3c(c2)n(Cc2ccccc2)c(=O)n3C(C)C)cn(C)c1=O
InChIKey: VXVJSPKHZPBFNP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Biotin-tagged [Lys(5,8,12,16)Ac]H4(1 to 21) peptide from GST-tagged BRD4-BD1 (unknown origin) incubated for 3 hrs by HTRF based TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 387.48, ALogP 4.11, HBA 5, HBD 0, PSA 48.93, QED 0.53
Compound (SMILES): CC(C)Nc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)c(Nc2ccc3[nH]nnc3c2)n1
InChIKey: CLFUAWNAAWKFIL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 491.5, ALogP 4.74, HBA 7, HBD 4, PSA 124.69, QED 0.29
Compound (SMILES): CNc1cc(Nc2cccc3c2OCCC3)nc2c(C(=O)N[C@@H]3CCN(C)C3=O)cnn12
InChIKey: OWVQDCLKFMZDNW-MRXNPFEDSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 (unknown origin) by scintillation proximity assay
Measurement: IC50 < 254 nM (pChEMBL 6.59499979019165)
Descriptors: MW 435.49, ALogP 1.8, HBA 8, HBD 3, PSA 112.89, QED 0.56
Compound (SMILES): Brc1ccc(COc2ccccc2CNCc2ccccc2)cc1
InChIKey: VJYZWIGUPQXWGU-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of wild-type Mycobacterium tuberculosis Eis expressed in Escherichia coli BL21(DE3) cells incubated for 5 mins by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 382.3, ALogP 5.32, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: KBYBCTDWHXSJNI-CBRSEMLDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human MOR expressed in HEK293 cells assessed as inhibition constant by GTPgammaS assay
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 419.52, ALogP 3.4, HBA 5, HBD 1, PSA 59, QED 0.75
Compound (SMILES): NC(=O)CNC(=O)c1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: REWONNCHJQBLAJ-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using NBD-Sph as substrate by fluorescent plate reader analysis
Measurement: IC50 = 11.46 nM (pChEMBL 7.940000057220459)
Descriptors: MW 390.44, ALogP 3.06, HBA 4, HBD 2, PSA 90.65, QED 0.59
Compound (SMILES): O=C(CNC(=O)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl)NO
InChIKey: VVAXPDILHNIAQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.17, ALogP 1.2, HBA 5, HBD 5, PSA 136.21, QED 0.4
Compound (SMILES): Cc1cccc2nc(CNC(=S)NCc3cccnc3)cn12
InChIKey: AEZBHFSCQJZAFQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N-terminal 6His-SUMO-tagged 3CL protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-Glu-Edans fluorogenic peptide as substrate pre-incubated for 30 mins in absence of GSH followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 311.41, ALogP 2.2, HBA 4, HBD 2, PSA 54.25, QED 0.72
Compound (SMILES): CN(CCC1CCCCCC1)Cc1c[nH]c2cc(OC(=O)N(C)C)ccc12
InChIKey: YMWARYCMQGOOCM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 2 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 45.62 nM (pChEMBL 7.340000152587891)
Descriptors: MW 371.53, ALogP 5.02, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3cc(C(F)(F)F)nc(NS(=O)(=O)C4CC4)n3)cc2)n1
InChIKey: STRJESNCNRMPCT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 550.56, ALogP 4.17, HBA 8, HBD 2, PSA 136.06, QED 0.41
Compound (SMILES): Cc1nn(C)c(C)c1-c1c(F)ccc(-c2ccnc3nc[nH]c23)c1F
InChIKey: NEVPQGQOUKVXJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 339.35, ALogP 3.92, HBA 4, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): COc1cccc(C(=O)N2CCC(C(=O)NCCCCCNc3c4c(nc5ccccc35)CCCC4)CC2)c1
InChIKey: NVPWITDHFBUZNJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured every min for 10 mins by DTNB based Ellman's assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 528.7, ALogP 5.37, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cc(F)cc(F)c21
InChIKey: BQRXJQWEFHAJMO-DXNYSGJVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cell lysates using L-DOPA as substrate assessed as reduction in melanin formation preincubated for 10 mins followed by substrate addition and measured by microplate reader analysis
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 290.22, ALogP 2.99, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): COc1nc(O[C@H]2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)c(Cl)cc1CN1CC[C@H](O)C1
InChIKey: QQOXJDVCJMNEDC-CYFREDJKSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509, ALogP 4.81, HBA 7, HBD 1, PSA 73.28, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1cccc(Cl)c1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VZIYPNWVVYEAOU-QRFRQXIXSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 512.07, ALogP 3.56, HBA 6, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): CCC(=O)N1CC2(CC(n3nc(C(=O)Nc4ccc5c(cnn5C)c4)c4cc(-c5cn[nH]c5)ccc43)C2)C1
InChIKey: AMRWITUJPGPGGY-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Agonist activity at SOS1 in human HeLa cells expressing wild type KRAS assessed as increase in p-ERK level incubated for 30 mins by Western blot analysis
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 508.59, ALogP 4.14, HBA 7, HBD 2, PSA 113.73, QED 0.37
Compound (SMILES): O=c1[nH]c(-c2ccc(OCCCC(F)(F)F)cc2)cc(-c2ccc(C3CC3)s2)c1-c1nnn[nH]1
InChIKey: SCUQBNHKABRUFI-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 487.51, ALogP 5.55, HBA 6, HBD 2, PSA 96.55, QED 0.32
Compound (SMILES): CC([Se]c1ccc2ccccc2c1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: BOFZGXVAUNZPJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.41
Compound (SMILES): C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1
InChIKey: ZBHASCYCWKAKGL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His/SUMO-tagged SARS-CoV-2 NSP14 expressed in Escherichia coli Rosetta 2 (DE3) PlysS cells using 5'GpppACCCCCCCCC-Biotin 3' and 3H-SAM as substrates incubated for 30 mins by TopCount scintillation proximity assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 402.48, ALogP 4.46, HBA 5, HBD 1, PSA 66.71, QED 0.5
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIKey: FFJRAFFUQOURPS-DZGCQCFKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 452.43, ALogP 2.04, HBA 9, HBD 3, PSA 118.24, QED 0.41
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccoc2)n2c(nc3cc(Cl)ccc32)N1
InChIKey: FOGWPZMPWZMOAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]DPCPX from human A2AAR expressed in human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 371.82, ALogP 4.52, HBA 6, HBD 1, PSA 69.29, QED 0.69
Compound (SMILES): CN(C)CCCN1C(=O)CSC1c1ccc2c(c1)OCO2.Cl
InChIKey: YNHGEXPEYKZEPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide as substrate by spectrophotometric Ellman's method
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 308.4, ALogP 1.94, HBA 5, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C1NC(NC23CC4CC(CC(C4)C2)C3)=N/C1=C\c1ccc2[nH]ncc2c1
InChIKey: YJKPCYDSZXIODK-WSVATBPTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.45, ALogP 2.95, HBA 4, HBD 3, PSA 82.17, QED 0.72
Compound (SMILES): O=C1COc2ccc(N3CC(CNCC4Cc5cccc(Cl)c5C4)OC3=O)nc2N1
InChIKey: CPTVFJTVHOYDTL-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 428.88, ALogP 2.4, HBA 6, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): Cc1nc(-c2cc(C#N)c3c(c2)CC2(CCCCC2)O3)sc1C(=O)O
InChIKey: XHCIOXCPHVMRJB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 354.43, ALogP 4.33, HBA 5, HBD 1, PSA 83.21, QED 0.87
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2CC(=O)O)cccc1-c1ccc(Cl)cc1
InChIKey: OMDVDORLZJCNMO-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of succinate response by cAMP assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 379.84, ALogP 5.19, HBA 2, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC(=O)NCCCCC(=O)NCc5ccc(COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)cc5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DYGBQKAGVQUDLN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 5536.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 1019.13
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2cc3nccc(-c4ccc(OC)c(OC)c4)n3n2)c1
InChIKey: DNHWBOWCXGXGGD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human wild-type CFTR stably expressed in CHO-K1 cells co-expressing halide sensors YFP-H148Q/I152L assessed as CFTR-mediated iodide influx incubated for 10 mins by YFP fluorescence quenching assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.44, ALogP 3.45, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): O=C(c1ccc(CNc2n[nH]c3ccccc23)cc1)N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: NTJFLAXLULPZGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 7612 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.41, ALogP 5.08, HBA 4, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): CC(CC1CCC1)C(=O)N1CC[C@@](O)(CN2Cc3c(C(=O)N(C)C)cccc3C2=O)C2(CCCC2)C1
InChIKey: TWZKBBKZAMKGIT-NORZDRCHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged human USP19 (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.66, ALogP 3.69, HBA 4, HBD 1, PSA 81.16, QED 0.65
Compound (SMILES): Nc1nc(Cl)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: NBTDHRMFLGVKNZ-XIGBOZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of R-PIA from human A1AR expressed in CHO cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 353.79, ALogP 1.29, HBA 9, HBD 3, PSA 123.22, QED 0.59
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2ccccc2OC)o1
InChIKey: YRVPGPCPHDVFRI-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 572.63, ALogP 4.09, HBA 11, HBD 3, PSA 164.35, QED 0.19
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccc(F)cc1
InChIKey: YCKGCJRCRCKMLO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC(C)(C)Sc1ccccc1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: JBTZGNCQFCDGNF-BJLQDIEVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged full length SARS-CoV-2 3CLpro using FAM-SAVLQ as substrate preincubated with enzyme for 1 hr followed by susbtrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 474.63, ALogP 3.23, HBA 6, HBD 3, PSA 120.32, QED 0.42
Compound (SMILES): Cc1cc(C)cc(C(N=[N+]=[N-])c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: HSKXNGUSVVXTPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 343.46, ALogP 4.6, HBA 4, HBD 1, PSA 94.51, QED 0.28
Compound (SMILES): Cn1ccc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: COSREXOFZZWDAN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 445.57, ALogP 5.73, HBA 5, HBD 1, PSA 58.57, QED 0.38
Compound (SMILES): COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O
InChIKey: NNKKJSANGUCFHH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 314.34, ALogP 3.42, HBA 5, HBD 0, PSA 53.99, QED 0.87
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccncc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: HUBJRBJFRJHZIG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 (unknown origin)
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 549.03, ALogP 5.99, HBA 8, HBD 2, PSA 110.73, QED 0.23
Compound (SMILES): O=C1CC2(CN(CCc3ccccc3)C2)CN1c1ccccc1
InChIKey: MMHAHWGKVYJBRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 306.41, ALogP 2.97, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCOCCOCCOCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: RMYGMNICUFSQDV-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Total binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 997.55, ALogP 8.05, HBA 15, HBD 2, PSA 188.27, QED 0.03
Compound (SMILES): Cc1nc(NCC(=O)N(C)c2ccccc2)c(C#N)c(C)c1Cl
InChIKey: KLNKXRDCCFCECV-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of POLQ (unknown origin)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 328.8, ALogP 3.3, HBA 4, HBD 1, PSA 69.02, QED 0.93
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCc2ccc(C(=O)NCCN3CCCC3)cc2)s1
InChIKey: JWNYSZPHHRXRJD-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.61, ALogP 3.33, HBA 6, HBD 2, PSA 87.22, QED 0.48
Compound (SMILES): CC1CC1CNc1nc(NC[C@H](N)c2ccccc2)nc2c1cnn2C
InChIKey: ZPBJAOZQYOPUEO-PXCJXSSVSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 351.46, ALogP 2.54, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)oc2c1
InChIKey: QFSRISILVMLDHT-HKOYGPOVSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 503.53, ALogP 1.9, HBA 9, HBD 1, PSA 131.11, QED 0.4
Compound (SMILES): COc1cc(CNc2c(CO)cnc3c(C4CC4)cc(C#N)cc23)cc(OC)c1OC
InChIKey: KLLRYLYFBSSHIK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.48, ALogP 4.11, HBA 7, HBD 2, PSA 96.63, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCCN1C(=O)[C@H](CCC(=O)O)NC(=O)CCl)C(N)=O
InChIKey: QHSIHNIFPFOBHF-QORCZRPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Gst-tagged human Pin1 assessed as inhibition constant measured after 12 hrs by FP binding assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 687.2, ALogP 0.07, HBA 7, HBD 8, PSA 249.9, QED 0.05
Compound (SMILES): CCNc1nc(N)nc2cc(-n3cccn3)cnc12
InChIKey: UWRQITGIQFHSMR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.28, ALogP 1.22, HBA 7, HBD 2, PSA 94.54, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(=N)N)C(N)=O
InChIKey: KUHFSOMJOLGPCY-MBEDZMRZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity against mouse MC3R expressed in HEK293 cells assessed as increase in cAMP level incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 855.78, ALogP 0.59, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCn1ccc2cc(-c3cnc(NCc4ccco4)n4cnnc34)ccc21
InChIKey: VRRYKMOMCYYHJN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 16.18 nM (pChEMBL 7.789999961853027)
Descriptors: MW 358.41, ALogP 3.97, HBA 7, HBD 1, PSA 73.18, QED 0.51
Compound (SMILES): CC(C)c1nn(Cc2nnc(-c3cnccn3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: CNQCMTBFSQUSGX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 427.88, ALogP 3.38, HBA 10, HBD 0, PSA 104, QED 0.43
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(F)c2C#N)s1
InChIKey: RBZAANLDISFXHI-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.38, ALogP 3.18, HBA 7, HBD 1, PSA 100.79, QED 0.76
Compound (SMILES): COc1ccc(-c2csc(NC(=O)CSc3nc4nccnc4c(=O)n3CCc3ccccc3)n2)cc1
InChIKey: KNZIZEVBCHFSQO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.64, ALogP 4.29, HBA 10, HBD 1, PSA 111.89, QED 0.22
Compound (SMILES): Cn1c(=O)ccn(Cc2nc(-c3cccc(O)c3)cs2)c1=O
InChIKey: IFAALKPZNHRCBW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.42, HBA 7, HBD 1, PSA 77.12, QED 0.79
Compound (SMILES): COc1ncc(-c2cn3c(C(=O)NCCN(C)C)cnc3cn2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VKTBTGMFPPEREB-UHFFFAOYSA-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 incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 531.55, ALogP 2.17, HBA 9, HBD 2, PSA 130.82, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncc3ccc(-c4cnc5c(c4C)NCCO5)cc3n2)cc1C
InChIKey: KXNZHHSQNDBDPV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.51, ALogP 4.81, HBA 7, HBD 3, PSA 101.06, QED 0.42
Compound (SMILES): CC[P+](Bc1ccc(O)cc1)(CC)CC
InChIKey: DDLVRUBIGNNGAS-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 223.08
Compound (SMILES): COC(=O)[C@@H](Cc1cccc([N+](=O)[O-])c1O)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C
InChIKey: MAAQRVMWDXPUTN-KNQUPQQQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human recombinant P-gp ATPase activity in isolated membranes incubated in presence of verapamil by firefly luciferase based luminescence analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 668.74, ALogP 3.66, HBA 11, HBD 3, PSA 199.44, QED 0.18
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OCC(=O)O
InChIKey: VXBVSCMZTWNXET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 325.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 436.39, ALogP 3.75, HBA 4, HBD 1, PSA 87.15, QED 0.7
Compound (SMILES): N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC[C@@H](F)C6)CC5)nc4c3F)c12
InChIKey: LHGQLRXLQMZVKX-WWDZGPRUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound biotinylated-KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as suppression of SOS1-mediated nucleotide exchange by measuring reduction in KRAS G12D mutant-RAF RBD complex formation preincubated for 60 mins followed by SOS1 addition and further incubated for 60 mins and subsequent addition of KRAS G12D mutant-RAF RBD mixture measured after 30 to 60 mins by FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 654.16, ALogP 6.04, HBA 9, HBD 2, PSA 103.33, QED 0.25
Compound (SMILES): COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC3(CCCC3)C2)s1
InChIKey: IRNPXCJFLRCPGT-CQSZACIVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 502, ALogP 4.7, HBA 9, HBD 1, PSA 108.35, QED 0.48
Compound (SMILES): COc1ccc(C2C3=C(CC(C)CC3=O)Nc3cc([N+](=O)[O-])ccc3N2C(=O)CCl)cc1
InChIKey: IZZAVJXGFCEKBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.9, ALogP 4.6, HBA 6, HBD 1, PSA 101.78, QED 0.41
Compound (SMILES): Cc1cc([C@H](NC(=O)c2cnccc2-c2ccc(C(F)(F)F)cc2)C(=O)N(C)C)cc(C(F)(F)F)c1
InChIKey: KPDNRBOZALCFHR-NRFANRHFSA-N
Target: NKGD2-MICA (PROTEIN COMPLEX), Homo sapiens
UniProt: Q29983
Assay: Inhibition of NKG2D (unknown origin)/MICA (unknown origin) protein-protein interaction by cell-based TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.45, ALogP 5.65, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cl.N[C@H]1CCN(c2c3c(nc4ccc(-c5ccnc(NC(=O)C6CC6)n5)cc24)-c2ccccc2CCC3)C1
InChIKey: AGVGOCHGKRMMQH-BOXHHOBZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length CDK2/CyclinA2 by ADP-Glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.61, ALogP 4.73, HBA 6, HBD 2, PSA 97.03, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]c(-c3ccccc3)cc12
InChIKey: XDCJXTNEYNEENX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 314.39, ALogP 4.26, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(F)c2Cl)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: PAFXRWMDGHNWSH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 498.97, ALogP 2.93, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): Cc1ccccc1-n1cc(C(C)C)c2cc(-c3ccc(C)c(N)n3)c(F)cc2c1=O
InChIKey: SMPITILEMXABBK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate and CoQ6 as substrate by DCIP dye based spectrophotometry analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 401.49, ALogP 5.51, HBA 4, HBD 1, PSA 60.91, QED 0.49
Compound (SMILES): O=C(CC1c2ccccc2-c2ccccc21)NCC(O)CNCC1CCCCCC1
InChIKey: MFQMGLKSUJYABY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.57, ALogP 4.23, HBA 3, HBD 3, PSA 61.36, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(C)C
InChIKey: WPTZTHGNHVKJRM-VGTZBDPTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of His-SUMO-tagged wild-type recombinant LSD1 (172 to 833 residues)(unknown origin) expressed in Escherichia coli BL21 (DE3) using methylated peptide substrate incubated for 10 minsby peroxidase-coupled assay
Measurement: IC50 = 21880 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1942.45
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIKey: PHPSGNYYCYYXHB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in HEK cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 582.44, ALogP 3.94, HBA 6, HBD 1, PSA 94.17, QED 0.36
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(F)c2F)o1
InChIKey: VIYNHFVZULWLSU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 578.58, ALogP 4.36, HBA 10, HBD 3, PSA 155.12, QED 0.2
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1cc(F)cc(F)c1)c1ccc2c(c1)OCCn1nccc1-2
InChIKey: NKDWAXXZCUBKQD-VKLKMBQZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 424.45, ALogP 3.1, HBA 5, HBD 2, PSA 68.18, QED 0.68
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CCc3cnc(CF)nc3)cc2n1
InChIKey: ZGHXESFWLZNOPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity to human mGluR2 expressed in cell membrane incubated for 1 hr in presence of tritium labeled [3H]-7-((2,5-dioxopyrrolidin-1-yl)methyl)-4-(4-fluorophenyl)quinoline-2-carboxamide by competitive radioligand binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.42, ALogP 4.18, HBA 4, HBD 1, PSA 81.76, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)c(NC4CCOC4)c3)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: WAVGXEMZTAFUCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 507.57, ALogP 3.9, HBA 10, HBD 4, PSA 126.83, QED 0.28
Compound (SMILES): Cc1cc(CN2C(=O)N(c3ccc(C(F)(F)F)cc3)C(C)(C)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: KGBPUGNYBQXJGY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 251.6 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.49, ALogP 5.31, HBA 4, HBD 1, PSA 87.15, QED 0.55
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccccc3F)c2)cc1
InChIKey: BNSGEXRKFYDPIN-ZHACJKMWSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.43, ALogP 4.83, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)ccc2OC(F)F)s1
InChIKey: HPJHFYXKBSNWDD-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 426.83, ALogP 4.42, HBA 7, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1c(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)ccc(-c2scnc2C)c1F
InChIKey: MGKVOYJDCPJZFX-HFJQGTKSSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 571.68, ALogP 2.68, HBA 8, HBD 3, PSA 144.65, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(-c5ccccc5Cl)c(=O)n(C[C@H]5CCCO5)c4n3)cc2Cl)CC1
InChIKey: LOYXHDHBMMSDCX-OAQYLSRUSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 565.51, ALogP 5.44, HBA 8, HBD 1, PSA 75.52, QED 0.33
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n1)CN(C)CC2
InChIKey: XPTJRRYDBKBLJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.52, ALogP 4.69, HBA 7, HBD 3, PSA 95.17, QED 0.35
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: OEVQTWCGWDOIFZ-SVSAJMPUSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.3, HBA 7, HBD 2, PSA 92.68, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)c1
InChIKey: SPVSZJXXTCMJIQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 24760 nM (pChEMBL 4.610000133514404)
Descriptors: MW 350.42, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(c3ccnc(NS(=O)(=O)C4CC4)n3)C(C)C)nc2)n1
InChIKey: RGNKCWXYTWPLSV-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 <= 100 nM (pChEMBL 7)
Descriptors: MW 497.58, ALogP 3.01, HBA 9, HBD 2, PSA 148.95, QED 0.43
Compound (SMILES): C[C@H]1CCN1c1nc(-c2cnn(CC(=O)N(CCO)CCO)c2)cc(C(F)(F)F)c1C#N
InChIKey: ZLHPIMJTCUBOAL-ZDUSSCGKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK in human HepG2 cells incubated for 3 hrs by Rapidfire MS analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 452.44, ALogP 1.25, HBA 8, HBD 2, PSA 118.51, QED 0.62
Compound (SMILES): Cn1cnc2cc(-c3ncc4c(ccn4CC4CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: IIHDSMJRURKPSK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 446.56, ALogP 5.13, HBA 6, HBD 1, PSA 71.46, QED 0.42
Compound (SMILES): COc1ccc2[nH]nc(CCN(C)C)c2c1
InChIKey: CPSSYKFYAHONTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in CHO cells measured after 140 secs by Fluo-4 dye based calcium mobilization assay
Measurement: EC50 = 2312 nM (pChEMBL 5.639999866485596)
Descriptors: MW 219.29, ALogP 1.68, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): NCCCNc1nc(Nc2ccc3c(c2)CCS3(=O)=O)ncc1C(F)(F)F
InChIKey: TVMRKOUIJDMMFB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate incubated for 1 hrs in presence of ATP by fluorescence microplate reader analysis
Measurement: IC50 = 50.25 nM (pChEMBL 7.300000190734863)
Descriptors: MW 401.41, ALogP 2.33, HBA 7, HBD 3, PSA 110, QED 0.64
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(N(C)C5CCN(C)CC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: DLBIJBOZLRFDGL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 643.64, ALogP 7.26, HBA 8, HBD 2, PSA 97.42, QED 0.18
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCC[C@H](C(=O)NCc5c[nH]c6ccccc56)C4)ncnc3n2)cc1F
InChIKey: JWPHHKCMKMDFON-SFHVURJKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 3557 nM (pChEMBL 5.449999809265137)
Descriptors: MW 483.55, ALogP 4.28, HBA 6, HBD 2, PSA 91.73, QED 0.39
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)ncc1C(N)=O
InChIKey: QBNYWDOBJBVTCE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.58, ALogP 3.03, HBA 8, HBD 3, PSA 160.25, QED 0.43
Compound (SMILES): Cn1ncc2c(Nc3ccc(Cl)cc3F)nc(NCC3(N)CC3)nc21
InChIKey: JFBJVOHCPCZOQV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 361.81, ALogP 2.8, HBA 7, HBD 3, PSA 93.68, QED 0.65