lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)ccc1Cl
InChIKey: NEMIZGSNLCIDMQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 40400 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.77, ALogP 3.76, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)cc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: GIVDTILPABNHCN-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 87.71 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.59, ALogP 5.34, HBA 7, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(=O)O)c3)c3c4ccccc4n(CC)c(=O)c32)cn1
InChIKey: JYXFSVNPUIFJDK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 483.53, ALogP 4.52, HBA 7, HBD 2, PSA 111.15, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(OC2CCOCC2)c1
InChIKey: DEDSZNRRBMJVFZ-BTYSJIOQSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to Integrin alphaVbeta6 (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.64, ALogP 4.6, HBA 6, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccc(F)c2)c1
InChIKey: PORBTOLGTPPFQF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.46, ALogP 4.87, HBA 5, HBD 1, PSA 89.73, QED 0.68
Compound (SMILES): O=C(Nc1nc(CN2CCCC2)ns1)C1=Cc2cc(Cl)ccc2OC=C1
InChIKey: RUPAGYQWUHBDRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.88, ALogP 3.72, HBA 6, HBD 1, PSA 67.35, QED 0.86
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(-c4cncs4)c(-c4cnc(N5CC[C@H](F)C5)s4)n3)cc2)CC1
InChIKey: QFZCWDVZLPUBSF-KRWDZBQOSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 522.68, ALogP 4.77, HBA 10, HBD 1, PSA 73.31, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(Br)nc3)n2)cc1
InChIKey: ZTLOPYYRUFDYRO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 468.23, ALogP 4.55, HBA 6, HBD 2, PSA 89.03, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4ccc(Cl)c(Cl)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: FWFBXBFMEMPSSC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 2388 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.42, ALogP 6.3, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)C5CCC(=O)CC5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: DMBLBFIJGQLOIQ-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 535.69, ALogP 5.52, HBA 5, HBD 2, PSA 81.33, QED 0.33
Compound (SMILES): Cc1ccc(N2CC3CNCC3C2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: UKLYXKVGAZUWJG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.55, ALogP 4.22, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)c(C2CCOCC2)s1
InChIKey: LKOOZRAHDRHEMH-UHFFFAOYSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 449.53, ALogP 4.44, HBA 7, HBD 3, PSA 115.47, QED 0.48
Compound (SMILES): COc1nn(C)cc1Nc1ncc2scc(-c3cccc(N)c3)c2n1
InChIKey: RWGKWWDGUOYTOF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of N-terminal GST-tagged human recombinant JAK1 (438 to end residues) extracted from baculovirus infected in Sf9 cells using KKHTDDGYMPMSPGVA as substrate preincubated for 15 min followed by substrate addition and measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 352.42, ALogP 3.43, HBA 8, HBD 2, PSA 90.88, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(NC(=S)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1
InChIKey: HKNWFPPVCWUBLR-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 measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 283.4 nM (pChEMBL 6.550000190734863)
Descriptors: MW 689.84, ALogP 3.71, HBA 11, HBD 2, PSA 137.52, QED 0.36
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1cc2cc(Br)ccc2c(Br)c1O
InChIKey: QWWBQQUNXYIIMF-QPSGOUHRSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO (unknown origin) using ssDNA as substrate incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 525.11, ALogP 4.15, HBA 7, HBD 4, PSA 145.29, QED 0.17
Compound (SMILES): CC1=C(C(=O)O)C(c2ccc(F)c(F)c2)N=C(N)N1C(=O)CN1CCn2c(nnc2C(F)(F)F)C1
InChIKey: UMEBQJIQOXXQMS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.4, ALogP 1.65, HBA 8, HBD 2, PSA 129.94, QED 0.61
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
InChIKey: VXEJIMFZIVVCFP-SFTDATJTSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 504.64, ALogP 3.68, HBA 9, HBD 4, PSA 119.48, QED 0.24
Compound (SMILES): O=C(/C=C/c1cc(F)ccc1F)Nc1ccc2[nH]ccc2c1
InChIKey: BHLGWZDDJJIHCL-LZCJLJQNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): Cl.N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CN(C(=O)[C@@H]1CCCCN1)C2
InChIKey: VUWIKQVQWVNWMD-SNYZSRNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 407.52, ALogP 4.88, HBA 3, HBD 1, PSA 56.13, QED 0.67
Compound (SMILES): C[C@@H](Oc1cccc(-c2ccn[nH]2)c1)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: FKQIJOHOBMULLA-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.82, ALogP 4.66, HBA 4, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): CC1(c2ccc(F)c(Cl)c2F)CN(c2ccc(CO)cn2)C(=O)c2cnc(NC3CN(C(=O)N4C[C@@H]5C[C@H]4CO5)C3)c(F)c21
InChIKey: WNTHQAGZMMWMHV-MZRUWNRUSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 629.04, ALogP 3.7, HBA 7, HBD 2, PSA 111.13, QED 0.41
Compound (SMILES): Cc1nn(-c2cncc(C#N)c2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: JAWROSCMMOVXMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.55, ALogP 3.22, HBA 10, HBD 1, PSA 125.84, QED 0.41
Compound (SMILES): O=CN(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCCc2c[nH]c3ccccc23)CCNC1
InChIKey: CRXFLJXLRUDZJC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 534.62, ALogP 0.84, HBA 8, HBD 5, PSA 155.58, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: VOSWEYLAIRODGH-ROUUACIJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 566.69, ALogP -0.38, HBA 7, HBD 9, PSA 233.78, QED 0.05
Compound (SMILES): CCCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BRLZXXRMWFJWBB-KNWRWXGNSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.62, ALogP 4.78, HBA 4, HBD 1, PSA 87.03, QED 0.67
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cnc2ncccn12
InChIKey: FKWKBRCVLOSALU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.44, ALogP 1.06, HBA 7, HBD 0, PSA 87.88, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)c1
InChIKey: MHSKHVGZTKCKMM-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.49, ALogP 6.33, HBA 4, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): COc1ccc2c(c1)S/C(=C\c1ccc(C(=O)NO)cc1)C2=O
InChIKey: CDIDAYQRYQAEHG-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CC(C)CCc1ccc2ccc(N3CC(=O)NS3(=O)=O)cc2n1
InChIKey: HFLIOKPUTLAJEE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 2, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: YGLDWIKNZPNJIS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: VIQAAPJVSOWKQK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): O=P(O)(O)OC[C@H]1CN(Cc2cc(CO)c(F)nc2F)C[C@@H]1O
InChIKey: KBECBBBWKSYXLD-ZJUUUORDSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 354.25, ALogP -0.25, HBA 6, HBD 4, PSA 123.35, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)c1OC
InChIKey: FDQOGDGLHRDQLO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): COc1ccc(C)cc1[C@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIKey: NMJHKGBZHSCYIO-QDPGVEIFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.59, ALogP 5.81, HBA 5, HBD 1, PSA 85.36, QED 0.33
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNc1ccc(C(=O)NO)s1
InChIKey: PUKWMAMGLOLTAK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.54, ALogP 5.53, HBA 6, HBD 3, PSA 83.48, QED 0.26
Compound (SMILES): COc1ccc(CN2C(=O)C(Nc3ccc(OC)cc3)=C(c3ccccc3)C2=O)cc1
InChIKey: FOSLFIJZVZGBMG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.46, ALogP 4.1, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): COC(=O)Nc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: YFHATQYUIYNDFC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 366.51, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: JYIGROMUIIMBNA-MRXNPFEDSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(OCc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: NGEJRPQABOKMJC-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 569.08, ALogP 5.26, HBA 9, HBD 1, PSA 98.94, QED 0.28
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@@H]3CCCN(C(=O)C4CC4)C3)n2)cc1/C=C/c1ccccc1
InChIKey: XMUOVUVFIICHEF-NELJVSICSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 1, PSA 102.24, QED 0.48
Compound (SMILES): COc1cc(-c2nc3c(c(Nc4ccc5nc(C)cc(N)c5c4)n2)CN(C(=O)OC(C)(C)C)CC3)cc(OC)c1OC
InChIKey: UESVSWFKYAGGSD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 572.67, ALogP 5.65, HBA 10, HBD 2, PSA 133.95, QED 0.3
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CCCC2)c1=O
InChIKey: RXMRTPCEYIUJOW-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 360.37, ALogP 1.14, HBA 6, HBD 3, PSA 117.86, QED 0.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OMUUKGWTQDPWNT-LUTDPYGZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTPN1 using p-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1777.14
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: GOVVZFKAQHMQGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): O=C1CCCc2cc(C(=O)CSc3nc(-c4ccccc4)cc(=O)[nH]3)ccc2N1
InChIKey: PAFWZJVUQHRYPZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.48, ALogP 3.69, HBA 5, HBD 2, PSA 91.92, QED 0.38
Compound (SMILES): CCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: FYABKROXQGYRNO-DWLLYVLZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 3.94, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): Cc1ccccc1-c1nc(C(=O)O)cs1
InChIKey: XXUMWTWIZGPWAY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.26, ALogP 2.82, HBA 3, HBD 1, PSA 50.19, QED 0.84
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccc(F)nc1
InChIKey: RAKWSSUVRPXHIJ-GEWRUKCFSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 541.56, ALogP 5.54, HBA 4, HBD 4, PSA 115.98, QED 0.19
Compound (SMILES): N#Cc1c(-c2ccc(Cl)o2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: QFKXXIFLAODHPY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.24, ALogP 4.5, HBA 5, HBD 1, PSA 82.68, QED 0.53
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: NVMSPQJFCGQPIS-RDGATRHJSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta6 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): COC(=O)/C=C/c1ccc2[nH]cc(NC(=O)Nc3ccc4c(c3)OC(F)(F)O4)c2c1
InChIKey: PKNKDAFLMBIBGY-XVNBXDOJSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.35, ALogP 4.32, HBA 5, HBD 3, PSA 101.68, QED 0.44
Compound (SMILES): COc1ccc(-c2sc(NC(=O)CCNC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: LIZMJVKYVKTWMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 555.68, ALogP 2.39, HBA 9, HBD 4, PSA 164.82, QED 0.31
Compound (SMILES): COc1cccc(OC)c1NC(=O)c1cc(N)cc(Nc2ccc3[nH]cc(C#N)c3c2)c1
InChIKey: VMMZCHXPLFPMIY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.46, ALogP 4.63, HBA 6, HBD 4, PSA 125.19, QED 0.33
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)c2ccc(Cl)cc12
InChIKey: NMGSVUYRLSVPKH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1421 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.87, ALogP 4.19, HBA 7, HBD 1, PSA 94.83, QED 0.42
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4ccn(C)n4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: KSQKCJOZIXRWOZ-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.48, ALogP 3.2, HBA 7, HBD 1, PSA 79.18, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cnc2ccccn12
InChIKey: LBCQCVYXXFFCDU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.46, ALogP 1.52, HBA 6, HBD 0, PSA 74.99, QED 0.62
Compound (SMILES): Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4Cl)c3c2)o1
InChIKey: JEWXYXDWXQUFRB-UHFFFAOYSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4 assessed as increase in Na+ concentration in parasite cytosol measured for 60 mins
Measurement: IC50 ~ 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 366.81, ALogP 4.29, HBA 5, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: UHTBXBRYOKJTAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wildtype N-terminal GST-tagged human EGFR kinase domain (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.64, ALogP 4.73, HBA 8, HBD 2, PSA 87.55, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CN(Cc6ccccc6)CCO5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: IPOSWQAJRDDVSC-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 599.78, ALogP 6.76, HBA 5, HBD 2, PSA 73.49, QED 0.21
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccc(Cl)cc32)cc1
InChIKey: XFSIEGFRKMPLDY-SLMZUGIISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal GST-fused MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system measured after 1 hr in presence of peptide substrate and ATP by off-chip mobility shift assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 541.79, ALogP 4.24, HBA 5, HBD 3, PSA 111.1, QED 0.42
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(C#CC3CC3)cc12
InChIKey: ZXUGVUVJLXMHES-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.37, ALogP 4.89, HBA 3, HBD 3, PSA 75.38, QED 0.54
Compound (SMILES): Cc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)c(O)c1
InChIKey: ZJGAYQHOXNEXHA-YDZHTSKRSA-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 by Ellman's method
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.48, ALogP 4.72, HBA 4, HBD 3, PSA 69.54, QED 0.21
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4cnc[nH]4)ccn23)n1
InChIKey: QQYHHSJIQPTHOR-YOEHRIQHSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(C3CCCC3)CC2)CC1
InChIKey: PGUXQLFNCJISAG-JKIUYZKVSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 470.06, ALogP 5.71, HBA 6, HBD 3, PSA 73.31, QED 0.5
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cc(C(F)(F)F)ccc4F)cc3F)cccc2[nH]1
InChIKey: USVJHUKOOREZIW-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.43, ALogP 5.42, HBA 2, HBD 3, PSA 73.99, QED 0.33
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: SZDPKVYMJLGISA-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.52, ALogP 5, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(Cl)c2)c(Cl)c1O
InChIKey: RLWNPPPLCRPZAX-REZTVBANSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human wild-type DLD-1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 312.15, ALogP 4.27, HBA 4, HBD 3, PSA 73.05, QED 0.44
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: JRKFTHNRWXQEOH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 674.71, ALogP 5.35, HBA 9, HBD 2, PSA 129.23, QED 0.21
Compound (SMILES): Cc1nc(NC(=O)NCc2ccc(C(F)(F)F)nc2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: IBYHYYHPPAQHFY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 406.1 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.85, ALogP 5.45, HBA 5, HBD 3, PSA 104.82, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3CC4CC4(O)C3)ccc2c1=O)C(F)(F)F
InChIKey: LZRFWBKWZOEWRP-OQLIPCQUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 526.44, ALogP 3.44, HBA 6, HBD 2, PSA 87.46, QED 0.5
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cnc5cnn(C(C)C)c5c4)n3)cc2F)CC1
InChIKey: LGEMUEDLVOKLKH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 extracted from baculovirus infected Sf9 insect cells incubated for 1 hrs in presence of ATP by liquid scintillation counter analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.55, ALogP 4.63, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)cc12
InChIKey: LHCIZLQLEJQEIY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.86, ALogP 4.92, HBA 3, HBD 4, PSA 100.01, QED 0.38
Compound (SMILES): C=CC(=O)N(CC(=O)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1)C1CC1
InChIKey: JPPWEPOBULMBCQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.54, ALogP 2.05, HBA 3, HBD 0, PSA 60.93, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C3CC3)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: VPLSCCBDCBSFTR-AUUYWEPGSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.49, ALogP 2.26, HBA 5, HBD 2, PSA 108.63, QED 0.71
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Cl)cc3C=C2)n1
InChIKey: AJOMSZYPGQITBP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.81, ALogP 3.25, HBA 6, HBD 1, PSA 81.18, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: NLFSDMHIIWEJKG-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 353.47, ALogP 6.03, HBA 2, HBD 2, PSA 40.71, QED 0.46
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: GFIYZDJJXRIDDH-VBEZTBKOSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2237.49
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)cc23)s1
InChIKey: PMQIILHJENGIOP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.52, ALogP 5.54, HBA 8, HBD 2, PSA 105.83, QED 0.27
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: KNYRCRXBFODRNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 830.87, ALogP 8.86, HBA 7, HBD 3, PSA 126.7, QED 0.07
Compound (SMILES): C=CC(=O)Nc1cccc2c(=O)[nH]c(-c3ccc(C(F)(F)F)cc3)nc12
InChIKey: IUMPCZPCVTXGAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human recombinant His/MBP-tagged TNKS2 (873 to 1161 residues) incubated for 20 hrs in presence of NAD+ by fluorescence based microplate reader analysis
Measurement: IC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 359.31, ALogP 3.73, HBA 3, HBD 2, PSA 74.85, QED 0.7
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: IFLYAIGPOOEEEW-GBZSUCNCSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 852.36, ALogP 5.74, HBA 10, HBD 2, PSA 160.81, QED 0.12
Compound (SMILES): Cc1ccc2nc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)oc2c1C
InChIKey: IGKWTHACJFIYDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 418.46, ALogP 2.41, HBA 9, HBD 2, PSA 127.99, QED 0.51
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ccnc4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FEEKZAGUABADGF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 689.7, ALogP 4.06, HBA 10, HBD 2, PSA 142.75, QED 0.26
Compound (SMILES): N#Cc1c(-c2ccc(Cl)s2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: GWZODROUQYVGIM-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.31, ALogP 4.97, HBA 5, HBD 1, PSA 69.54, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3c(NCCC4CCN(C(=O)C5CCC(=O)C5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: GTUAIFONKAYSTA-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 75270 nM (pChEMBL 4.119999885559082)
Descriptors: MW 520.68, ALogP 6.62, HBA 4, HBD 2, PSA 78.09, QED 0.29
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCCc3ccccc3)cc2C)n1
InChIKey: CWWCYLSLJZUNDH-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 323.4, ALogP 2.48, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(C(F)(F)F)c(F)c3)s2)ccc1OC(C)C(=O)O
InChIKey: OPOSJBZSUNEKLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 472.49, ALogP 5.82, HBA 6, HBD 1, PSA 72.31, QED 0.35
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(C4CCCC(NCC5CCC5)C4)nn3)nn2)c1
InChIKey: XJDZBKVNBZTTQA-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 433.56, ALogP 3.6, HBA 8, HBD 1, PSA 90.64, QED 0.58
Compound (SMILES): S=C1Cc2ccc(Br)cc2N1
InChIKey: CUGLLDWLADMIQR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 228.11, ALogP 2.74, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): COc1ccc2c(c1)CC(=S)N2
InChIKey: TVOLWPKLORCABU-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.24, ALogP 1.99, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](c3ccccc3)C(=O)N2)C(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NCC1=O
InChIKey: HZFIRSRCDDLFDY-CCIATVQDSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GTP bound KRas (unknown origin) assessed as dissociation constant by fluorescence anisotropy assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1702.94
Compound (SMILES): CCC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
InChIKey: RALQJONJWZPQKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 494, ALogP 4.63, HBA 7, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3ccc(Br)cc3)c1-2
InChIKey: GKTIMXRMEXIITK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 620.55, ALogP 5.92, HBA 7, HBD 3, PSA 122.28, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cn(C3CC3)c3cc(N4CCNCC4)c(F)cc3c2=O)cc1
InChIKey: JMGGLUIDSKIQTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.54, ALogP 1.78, HBA 7, HBD 3, PSA 126.53, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cc3[nH]ccc3cc2Cl)cc1
InChIKey: RWDCXYLZBWBWAH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.83, ALogP 5.37, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2ccc(C#N)cc2)cc(-c2nc3ccccc3o2)c1
InChIKey: XVJYDSMNNQJHTF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation incubated for 30 mins in presence of forskolin by cAMP-Glo assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 411.42, ALogP 4.33, HBA 6, HBD 1, PSA 105.22, QED 0.49
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Br)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: JFSSQKDYYAALAJ-NFPQMFLLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 464.75, ALogP 3.16, HBA 7, HBD 3, PSA 96.09, QED 0.51