lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN[C@@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: QSHNMTVUJAVARU-IBGZPJMESA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.46, ALogP 2.74, HBA 7, HBD 4, PSA 116.6, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2c(F)cccc2F)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: MXZNYVGFDHBLPN-KNUWBNEDSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 376.38, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.8
Compound (SMILES): C[C@@H]1CC(=O)NN=C1c1cc(F)c(N2CCOCC2)c(Cl)c1
InChIKey: XXIMBLSLKWHIKC-SECBINFHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human full-length PDE3A expressed in Sf9 cells using [8-3H]adenosine 3', 5'-cyclic phosphate as substrate incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 325.77, ALogP 2.18, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(CN3CCN(c4ccnc5ccc(Br)cc45)CC3)cc2)C1=O
InChIKey: GWGDZGBTVAKLDG-UHFFFAOYSA-N
Target: Presenilin-associated rhomboid-like protein, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H300
Assay: Inhibition of PARL (unknown origin) using Ac-RRRAVFKLA-aminomethyl coumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by plate reader assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 521.46, ALogP 5, HBA 5, HBD 0, PSA 56.75, QED 0.34
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-PYYGQYDLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): O=C(Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)[C@@H]1[C@H](C(=O)O)[C@@H]2C=C[C@H]1C2
InChIKey: NLAZOTJWKJCNDM-IDTSFGKNSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK (unknown origin) preincubated for 15 mins followed by [gamma-32P]ATP addition by scintillation counter analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.4, ALogP 4.29, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): Fc1ccc(CNC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: MNLURFUFSPXXTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 444.49, ALogP 5.78, HBA 5, HBD 2, PSA 76.12, QED 0.33
Compound (SMILES): Fc1cccc(-n2ncc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc32)c1
InChIKey: IYHXBRGQZMAJBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 411.44, ALogP 5.28, HBA 6, HBD 1, PSA 64.86, QED 0.41
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): COc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCCc1ccccc1
InChIKey: SYGYLAQYTCODEP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 1236.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 353.38, ALogP 1.57, HBA 6, HBD 3, PSA 112.76, QED 0.56
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CCCN)c1
InChIKey: QLRWBHGWGPPGHJ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of humanized HDAC10 (A24E to D94A residues) (unknown origin) extracted from Danio rerio incubated for 18 hrs by absorbance based analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 251.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccccc3)nn2)(Cc2cn(CCC#N)c3ccccc23)C(=O)O1
InChIKey: UUJXSVKYQPVMHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 483.53, ALogP 3.74, HBA 9, HBD 0, PSA 112.03, QED 0.29
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1ccccc1OC1CCCCC1
InChIKey: FZOJQUSFNSQCJI-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 369.4, ALogP 3.36, HBA 4, HBD 3, PSA 109.85, QED 0.58
Compound (SMILES): O=C(NCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIKey: JDOXRMYWVQMYIX-UHFFFAOYSA-O
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to N-terminal 6Hits-tagged/TEV-fused human wildtype TRAP1 extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 643.79, ALogP 7.17, HBA 4, HBD 1, PSA 62.55, QED 0.09
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: FMPPACFKKRGJRQ-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.48, ALogP 2.28, HBA 8, HBD 2, PSA 144.67, QED 0.58
Compound (SMILES): Cc1nc2c(F)c(-c3cccc4ccc(F)cc34)c(CCC#N)cc2c2c1cc(CN1CCCCC1=O)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: CYHPIVDGRJOAHN-SBOKMITGSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 589.69, ALogP 7.1, HBA 5, HBD 1, PSA 73.95, QED 0.23
Compound (SMILES): N#CCCc1cc2c(nc(-n3cncn3)c3cc(CN4CCOCC4=O)n([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cccc2ccc(F)cc12
InChIKey: KXECYXFYVQHDOK-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of bodipy-loaded KRAS G12D mutant (unknown origin) assessed as GDP-GTP exchange preincubated for 4 hrs followed by GppNHp and SOS1 addition and measured after 2 hrs by fluorescence based plate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 644.69, ALogP 5.22, HBA 9, HBD 1, PSA 113.89, QED 0.25
Compound (SMILES): CC1(C)CNC(=O)[C@@H]2C[C@H](C[C@@H](C#N)NC(=O)[C@@H]3[C@@H]4[C@H](CN3C(=O)[C@H]1NC(=O)C(F)(F)F)C4(C)C)C(=O)N2
InChIKey: YHPKGGZPTKUXAG-UJPZEKGNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 540.54, ALogP -0.42, HBA 6, HBD 4, PSA 160.5, QED 0.35
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: YRKCNLHIBYJQMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 806.79, ALogP 2.67, HBA 12, HBD 4, PSA 203.17, QED 0.11
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: YKCSMGAGBMDTBR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.36, ALogP 5.95, HBA 4, HBD 2, PSA 88.77, QED 0.4
Compound (SMILES): O=C(c1ccccc1)c1ccc2cn[nH]c2c1
InChIKey: PJOJXRDUXJXKBG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Binding affinity to VEGFR-2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.25, ALogP 2.79, HBA 2, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): N#Cc1cc(C(=O)N2CCOCC2)c(N2CC[C@@H](NC(=O)c3c(F)c(=O)[nH]c4c(F)cccc34)C2)c(C(F)(F)F)c1
InChIKey: FLTNKKXTRWCMJC-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 MPro
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 575.49, ALogP 3.18, HBA 6, HBD 2, PSA 118.53, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(NC(=O)NCc4ccc(S(C)(=O)=O)cc4)cc3CN1CC2
InChIKey: WNPLOFCMYQMKNP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 521.64, ALogP 4.08, HBA 6, HBD 2, PSA 96.97, QED 0.51
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCCC2)CC1
InChIKey: VNDRXHMLWXEKRR-MUUNZHRXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 530.71, ALogP 3.8, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1CCC2CCCCC2C1
InChIKey: PTNKBTZQKAZKLW-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.91, ALogP 5.64, HBA 4, HBD 0, PSA 50.5, QED 0.52
Compound (SMILES): CN(C)CCN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCOCC2
InChIKey: ASOUVBKBKBXHBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 541.63, ALogP 3.91, HBA 8, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: IVMUUHKIZMAKOC-UHFFFAOYSA-N
Target: Cereblon/Casein kinase I alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P48729
Assay: Binding affinity to Halo-tagged CRBN (unknown origin)/HiBiT-tagged CK1alpha in HEK293 cells transfected with LgBiT expression vector assessed as ternary complex formation preincubated with MG132 for 30 mins followed by compound addition and measured after 2 hrs by NanoBRET assay
Measurement: EC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.38, ALogP 1.65, HBA 5, HBD 2, PSA 112.65, QED 0.77
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: BTTTXDRUPZMWNB-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12C mutant (unknown origin) assessed as human SOS catalyzed nucleotide exchange measured after 60 mins by TR-FRET based guanine nucleotide exchange assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 668.67, ALogP 5.96, HBA 8, HBD 0, PSA 93.45, QED 0.2
Compound (SMILES): COc1ccc([C@H](O)[C@H](CO)Oc2c(OC)cc([C@@H]3OC[C@@H]4[C@H]3CO[C@H]4c3cc(OC)c(O)c(OC)c3)cc2OC)cc1O
InChIKey: GSPFRACPQSFJJU-LJEQXPNOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 614.64, ALogP 3.69, HBA 12, HBD 4, PSA 154.76, QED 0.24
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: SCRJJTPSKMORIH-UACBDUPXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1015.14
Compound (SMILES): N#Cc1c(-c2cncs2)nc(SCc2cccc(Cl)c2)[nH]c1=O
InChIKey: FPYTYPNSSZTARS-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 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.85, ALogP 3.71, HBA 6, HBD 1, PSA 82.43, QED 0.57
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ccn2C
InChIKey: IZUFZHDHCFLZAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 498.59, ALogP 3.94, HBA 8, HBD 2, PSA 107.53, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(CC(=O)N3CCOCC3)n2n1.O=C(O)C(O)C(O)C(=O)O
InChIKey: OKKGZNICGNNQEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 354.39, ALogP 2.25, HBA 5, HBD 0, PSA 59.73, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1-c1nn[nH]n1)c1ccc(-c2cccc3ccccc23)o1
InChIKey: AQPXHEFSVZNEPT-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.39, ALogP 4.53, HBA 5, HBD 2, PSA 96.7, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc3c4c(-c5ccccc5)c(-c5ccccc5)oc4ncn3n2)cc1
InChIKey: IKWZUKYQAWRPEW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.47, ALogP 5.96, HBA 7, HBD 1, PSA 77.48, QED 0.36
Compound (SMILES): O=c1c2cc(Cl)ccc2nc(SCCOc2ccc(F)cc2)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: QMPFFNBJNLMPJT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 634.51, ALogP 6.94, HBA 7, HBD 1, PSA 90.29, QED 0.11
Compound (SMILES): CN1Cc2nc(Nc3cc(OC(F)F)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: FEGBHSKHETXHAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 < 0.51 nM (pChEMBL 9.291999816894531)
Descriptors: MW 535.56, ALogP 3.93, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): NC(CCCC(=O)O)P(=O)(O)CCc1ccccc1
InChIKey: DJZZNCGOACUYTB-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.28, ALogP 2.04, HBA 3, HBD 3, PSA 100.62, QED 0.63
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c2c3c(ncnc31)-c1ccccc1NC2=O
InChIKey: HBVXTRDBCXAZQZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 371.4, ALogP 3.56, HBA 6, HBD 3, PSA 106.06, QED 0.47
Compound (SMILES): C[C@@]1(C(F)(F)F)CN(c2ccc([C@H]3C(F)(F)[C@]3(C)C(=O)NCC(N)=O)cc2)c2cnc3cc(Cl)nn3c21
InChIKey: QXXXQUIDUVRIEP-UIFIKXQLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of full length his-tagged MALT1 (1 to 824 residues) (unknown origin) expressed in Baculovirus infected in insect cells using tetrapeptide-LSR-AMC as fluorescent substrate preincubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.9, ALogP 3.69, HBA 6, HBD 2, PSA 105.62, QED 0.48
Compound (SMILES): O=S1(c2ccc(Cl)cc2)=N[Se]c2cc(Cl)ccc21
InChIKey: PWTRMEPYMJTRIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone pan-PPAR green from recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells by TR-FRET assay
Measurement: IC50 = 40360 nM (pChEMBL 4.389999866485596)
Descriptors: MW 363.13
Compound (SMILES): Cc1nc(-c2cc(Cl)c(OCC3CC3)c(Br)c2)sc1C(=O)O
InChIKey: WJPWKROVBNTDCB-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 81.55 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.7, ALogP 5.02, HBA 4, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)(F)F)n3)cs2)c1
InChIKey: VWZVIASZMMIAAS-UHFFFAOYSA-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 489.46, ALogP 2.08, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCOCCOCCNCc3cccc(Nc4nnc(-c5ccccc5)o4)c3)c2)o1
InChIKey: SSJVXJFLUNRMMR-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 interaction (unknown origin) incubated for 90 min by TR-FRET assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 736.88, ALogP 8.16, HBA 12, HBD 4, PSA 144.42, QED 0.06
Compound (SMILES): CC(C)(C)C(=O)N[C@@H]1C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C#N)C[C@@H]2C[C@H](NC2=O)C(=O)NCC1(C)C)C3(C)C
InChIKey: FGBDXMNZFABBFR-WREXDLNZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using Dabcyl-KTSAVLQSGFRKM-(Edans) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based microplate reader assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 528.65, ALogP 0.06, HBA 6, HBD 4, PSA 160.5, QED 0.38
Compound (SMILES): CC(C)c1onc(-c2c(Br)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: XVSORJJMKBUCKK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-fused FXR LBD (unknown origin) using biotinylated SRC1 peptide as substrate by AlphaScreen assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 571.26, ALogP 7.93, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: NEUIVPFLAWDZDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to recombinant GST-tagged wild type human RET (658 to 1114 residues) extracted from insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): CCCCCCCC(=O)OCC(=O)NCCO
InChIKey: ZNMOYWWWYWYNPG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 245.32, ALogP 1, HBA 4, HBD 2, PSA 75.63, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)Nc2ccc3c(c2)OCCO3)[C@@H](O)[C@H]1O
InChIKey: UIHKYLFEPIRLMK-MOROJQBDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 8His and SUMO tagged SARS-CoV-2 nsp14 N7-methyltransferase activity extracted from Escherichia coli using S-Adenosyl-L-methionine as substrate incubated for 30 mins by mass spectrometry
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 414.38, ALogP -0.56, HBA 11, HBD 4, PSA 166.87, QED 0.44
Compound (SMILES): C=CCc1ccc(OC(=O)N2CCCCC2)c(OC)c1
InChIKey: ZBGMILKILFVFLX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 275.35, ALogP 3.41, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)c(F)c1
InChIKey: CIBHPGDRPYFTNK-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 481.54, ALogP 5.13, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc3[nH]c(CN4CC[C@H](N)C4)cc3c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: HHLXLOXPJKIHGE-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 439.54, ALogP 5.06, HBA 4, HBD 2, PSA 81.73, QED 0.47
Compound (SMILES): COc1ccc(Cn2nc(C(=O)Nc3ccccc3C(=O)O)c3c2CCN(Cc2ccccc2)C3)cc1
InChIKey: IOANJXFISLVJTK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 456.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 496.57, ALogP 4.45, HBA 6, HBD 2, PSA 96.69, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(Cl)s1
InChIKey: ARDWPJIWKRVSIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)C(C)C
InChIKey: ZVXBYPDTBUFABW-HDZNFNDESA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 2 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 4745 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1258.52
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C(=O)/C=C/CN(C)C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)NC3CS(=O)(=O)C3)C2)c(F)c1
InChIKey: TXDDQTBCWQFELY-QADMZHIHSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 607.15, ALogP 4.09, HBA 6, HBD 2, PSA 108.05, QED 0.39
Compound (SMILES): O=C(Oc1ccccc1)c1ccc(COc2ccccc2/C=C2/CC(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIKey: GXZWYSWVUITFEH-ULJHMMPZSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using FS-3 as substrate preincubated with compound for 10 mins followed by substrate addition measured for 30 mins by fluorometric kinetic assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 523.97, ALogP 6.49, HBA 5, HBD 0, PSA 72.91, QED 0.12
Compound (SMILES): CN1Cc2nc(Nc3ccc(C4=CCCC(NC(=O)c5ccccc5)C4)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: ROFIIPSSKRSLGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human recombinant wild type N-terminal HPK1 (1 to 346 residues) infected in insect Sf21 cells using fluorescein-PKC as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader based analysis
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 538.65, ALogP 4.14, HBA 7, HBD 3, PSA 122.47, QED 0.43
Compound (SMILES): COC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: KCTUDAIJIPMLFA-RITPCOANSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 233.03
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)OCCN3S(=O)(=O)N(C)Cc2ccccc2)CC1
InChIKey: FPGDQHLZCYOKRE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 444.56, ALogP 1.93, HBA 5, HBD 0, PSA 73.4, QED 0.7
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2C)nc1
InChIKey: DTAGNWNORKLJGK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS using ATP,GTP and dsDNA as substrate incubated for 3 hrs by Kinase-glo max luminescent kinase assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 391.26, ALogP 4.03, HBA 4, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C)nn3C)cc(C)n2)n1
InChIKey: UJDGKEMHHULNEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCCN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc21
InChIKey: IJRMMPZISWEHMI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of 12G5-PE binding to CXCR4 in human U266B1 cells assessed as cell viability incubated for 1 hr by DAPI staining based flow cytometric analysis
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 738.87, ALogP 7.58, HBA 9, HBD 5, PSA 144.86, QED 0.06
Compound (SMILES): CC(=O)NCC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: MADGASLRQQULRS-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.34, ALogP 1.69, HBA 4, HBD 3, PSA 96.69, QED 0.63
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CC2CCCCC2)CC1
InChIKey: HYVQXTMXGLZDFH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 344.5, ALogP 3.49, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): FC(F)c1cc(-c2ccc(Cl)cc2)nc2c(C(=S)N3C[C@H]4CCCC[C@H]4C3)cnn12
InChIKey: CPBZFTADGSTEHK-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of human TLR4 in LPS-stimulated HEK-Blue hTLR4 cells assessed as reduction in SEAP activity incubated for 24 hrs by microplate reader assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.95, ALogP 5.78, HBA 4, HBD 0, PSA 33.43, QED 0.48
Compound (SMILES): CCc1nc(C2CC3CCC2C3)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CAZBYYVNBRDKTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.74, ALogP 8.43, HBA 6, HBD 2, PSA 93.28, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1C(C)CCNC
InChIKey: JAFZKYWCWORBGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.01, ALogP 5.03, HBA 8, HBD 3, PSA 105.47, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1C1CC[C@@H](N(C)C)C1
InChIKey: SRPCBBFRHAKDIS-QRWMCTBCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 532.05, ALogP 5.52, HBA 8, HBD 2, PSA 96.68, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1
InChIKey: VBQOGZVHGSKAGT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 300.34, ALogP 2.07, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CCOc1ccc2ccccc2c1C(C)N1CCC(C(=O)NCc2ccnc(OC)c2)CC1
InChIKey: LPZHSOGHLRWBFM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 447.58, ALogP 4.73, HBA 5, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)N1CCCc2cc(Nc3ccc4c(c3)CCCC4=O)ccc21
InChIKey: PBDLRNAZJPQKGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 531.72, ALogP 6.38, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6F)cc5)[nH]c4c3)cc2)CC1
InChIKey: CFBOECVSRDNVRE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 32.99 nM (pChEMBL 7.480000019073486)
Descriptors: MW 505.6, ALogP 6.04, HBA 4, HBD 2, PSA 64.26, QED 0.31
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)c4)nc3c2)c1
InChIKey: RCTYUJLCTBIZBW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) preincubated for 1 hr followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.223 nM (pChEMBL 9.649999618530273)
Descriptors: MW 844.97, ALogP 4.84, HBA 14, HBD 4, PSA 202.01, QED 0.06
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(-c4ccccc4)[nH]3)oc12
InChIKey: VUSLJIDUEUBGQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 563.63, ALogP 7.63, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCCNNC(=O)CCCC
InChIKey: CQQUKERWPVRRNX-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.6, ALogP 6.28, HBA 2, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2csc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: JEFIEAPOIJZVGF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 404.45, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(B(O)O)c3)cc2C)[C@H]1NC(C)=O
InChIKey: FDPBCJBRFWUFGQ-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 538.45
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: OWHQELNNULBZJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 5.65, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): CNC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: GVYKXIMOSUUYSA-RQJHMYQMSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 218.06
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCO)C43CCOCC3)c21
InChIKey: PCMKFIJIPCQHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 33.27 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.56, ALogP 3.34, HBA 8, HBD 3, PSA 104.02, QED 0.38
Compound (SMILES): COc1cc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4cnccn4)ncc32)cc(OC)c1
InChIKey: OOBORMUWOUQEGV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.95, ALogP 4.63, HBA 7, HBD 1, PSA 91.16, QED 0.36
Compound (SMILES): CC[C@@H](C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1)c1ccccc1
InChIKey: ZCDQJAUQBMOQHV-OAQYLSRUSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 385.46, ALogP 5.09, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2nccc(Nc3nccs3)n2)cc1
InChIKey: QMCWDZWXICNBHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.43, ALogP 2.82, HBA 8, HBD 2, PSA 96.87, QED 0.73
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H]2CC[C@H](CN3CCC(c4ccc5c(c4)-n4c(nc(=O)c6c(Br)cccc64)C5(C)C)CC3)CC2)C(C)(C)C)cc1
InChIKey: NJKWOYSRGUGPRS-GSQYLERHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 991.11, ALogP 8.58, HBA 10, HBD 3, PSA 149.76, QED 0.13
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2nccs2)ccc1Cl
InChIKey: PWUIHDSFLSKMQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.85, ALogP 4.04, HBA 5, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2F)n1
InChIKey: JFXPSOZCRCCEKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (866 to 1154 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QTPCQAYLBQHGKD-KRWDZBQOSA-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 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): COc1ccc([C@@H]2CN(C3CCCCC3)C[C@@]2(F)C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)cc1
InChIKey: DQXOXIWZNIYNJC-ZJJOJAIXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 659.77, ALogP 6.86, HBA 5, HBD 1, PSA 73.32, QED 0.33
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: ALTVTMZZKFGYBR-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.8, ALogP 6.15, HBA 2, HBD 2, PSA 57.78, QED 0.42
Compound (SMILES): Oc1cc(/C=N/Nc2nc3ccccc3s2)cc(O)c1O
InChIKey: PWIMUDQMCFVLSH-VIZOYTHASA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.33, ALogP 2.86, HBA 7, HBD 4, PSA 97.97, QED 0.34
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C#N)cc3)cc2C(N)=O)c1
InChIKey: KBQHBXGNTJGJDA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.38, ALogP 3.99, HBA 5, HBD 3, PSA 103.83, QED 0.64
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NCC(=O)OCC)c1cccs1
InChIKey: ZGSNQKPZBZYCHN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 430.48, ALogP 2.15, HBA 7, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2cc(Oc3cnn(C)c3)c(C(F)F)cn2)n1
InChIKey: VNOBMWQDEVOILC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.37, ALogP 3.56, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1ccc(F)cc1F
InChIKey: SJOTXJCFVXPRER-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.37, ALogP 3.6, HBA 5, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC(Oc3ccccn3)CC2)C1
InChIKey: VSNKXWGDSKXTLL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.92, ALogP 2.56, HBA 7, HBD 1, PSA 99.16, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(-c2cc(C)nc3onc(N)c23)cc1
InChIKey: SBWHOJOQVRMFRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.41, ALogP 4.34, HBA 8, HBD 3, PSA 158.44, QED 0.31