lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCN(CCc2ccc(Nc3ccc(-c4ccc5[nH]ncc5c4)c4c3C(=O)NC4)cc2)CC1
InChIKey: LDIPDKDGAWJVNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.63, ALogP 5.88, HBA 4, HBD 3, PSA 73.05, QED 0.32
Compound (SMILES): CCc1cc(Nc2ccncc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: NYEUZLLFNMUJDY-MRXNPFEDSA-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 = 68.39 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.54, ALogP 4.5, HBA 7, HBD 2, PSA 86.28, QED 0.59
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3ccc(C)cc3F)O5)cc(C)cc2n1
InChIKey: KMPRSTKQCCZKDP-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 51.14 nM (pChEMBL 7.289999961853027)
Descriptors: MW 548.57, ALogP 6.36, HBA 8, HBD 1, PSA 95.46, QED 0.27
Compound (SMILES): c1cc2c(s1)[C@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-SECBINFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 9121 nM (pChEMBL 5.039999961853027)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: BOOYNFKPUPMUMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): CCOc1ccc(CC)cc1[C@@]1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CCCO1
InChIKey: OMCAWBDDKXFVML-RUZDIDTESA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.58, ALogP 4.02, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): C=C(C(=O)OC)N1c2nc(Cl)nc(Cl)c2N2C(c3ccccc3F)OC(C(=O)OCC)(C(=O)OCC)C12
InChIKey: CHZJGDHWHQZJPV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CM5 chip-immobilized PPIA (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 555.35, ALogP 3.16, HBA 11, HBD 0, PSA 120.39, QED 0.13
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(F)c1
InChIKey: XRXKZRSQGKAFHA-NVMQELRBSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 484.57, ALogP 4.66, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: DGRDPOMPMQRQQA-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of METTL3/METTL14-mediated m6A mRNA expression in human Calu-6 cells incubated for 24 hrs by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)C2CCCC2)n1
InChIKey: WQHSJQGNFMZVGY-LBPRGKRZSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(Br)cc2)c1
InChIKey: AXKJMLUJRDQBBR-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 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.25, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(C(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: QALSVFZHXAVFEJ-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 536.63, ALogP 5.57, HBA 7, HBD 1, PSA 77.21, QED 0.27
Compound (SMILES): Cc1nc(NC(=O)Nc2ccc(C(F)(F)F)cc2)ccc1Oc1c[nH]c2ncc(Cl)cc12
InChIKey: IQQKVWCIDNGLNG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin)
Measurement: IC50 = 48.88 nM (pChEMBL 7.309999942779541)
Descriptors: MW 461.83, ALogP 6.37, HBA 4, HBD 3, PSA 91.93, QED 0.33
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCOC1
InChIKey: RNLDDOHTINRSSN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.41, ALogP 2.95, HBA 4, HBD 3, PSA 93.45, QED 0.78
Compound (SMILES): CC(C)C(=O)Nc1nc(OCc2ccc(F)cc2)ccc1N
InChIKey: AJWXCWRYVUIFRS-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 18390 nM (pChEMBL 4.739999771118164)
Descriptors: MW 303.34, ALogP 2.98, HBA 4, HBD 2, PSA 77.24, QED 0.89
Compound (SMILES): C[C@H]1CN(c2nc3ccc(F)cc3s2)CCCN1C(=O)c1cc(C(F)(F)F)ccc1-n1nccn1
InChIKey: BDQABFUFUCEWIM-AWEZNQCLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]5IBOM from OX1R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 6.67 nM (pChEMBL 8.180000305175781)
Descriptors: MW 504.51, ALogP 4.78, HBA 7, HBD 0, PSA 67.15, QED 0.38
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CO)NC(C)=O)[C@@H](C)O)C(N)=O
InChIKey: GRKGYICQQBXSLQ-VJKOGXQLSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 128.27 nM (pChEMBL 6.889999866485596)
Descriptors: MW 606.72, ALogP -1.62, HBA 8, HBD 8, PSA 229.05, QED 0.1
Compound (SMILES): CNC(=O)c1sc(-c2ccc(C)cc2)cc1NC(N)=O
InChIKey: CIXMHEZMUPXLQS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 289.36, ALogP 2.57, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(COc2ccc(Nc3ncnc4ccccc34)cc2Cl)c1
InChIKey: NAHPMFRSKCFCDL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using E(EDAS)TSAVLQSGFRK(DABCYL) as substrate by fluorescence based analysis
Measurement: IC50 = 3749 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.96, ALogP 6.86, HBA 5, HBD 2, PSA 76.14, QED 0.27
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: YHRIJZGPWAHHCV-QKLQHJQFSA-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 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 541.68, ALogP 3.15, HBA 10, HBD 2, PSA 123.5, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCC4)n3)cc2)CC1
InChIKey: JCHUUYOOCSNGAR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 481.58, ALogP 2.75, HBA 8, HBD 0, PSA 97.63, QED 0.53
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(Cl)c2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: QUSOXNYAMGSJEV-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 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.88, ALogP 3.91, HBA 5, HBD 3, PSA 96.25, QED 0.4
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN(C)CCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: GCZDEQJHSYDCDF-PNMQYPDBSA-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 = 113.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1069.71
Compound (SMILES): C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: GKRBWXABVALDGQ-OWARGZBISA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant His-tagged LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 624.59, ALogP -1.02, HBA 15, HBD 9, PSA 245.29, QED 0.09
Compound (SMILES): COc1ccccc1-c1[nH]c2ccccc2c1CNCCc1ccc(F)cc1
InChIKey: FTOUNNMFLFTCCZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 374.46, ALogP 5.31, HBA 2, HBD 2, PSA 37.05, QED 0.43
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4cnc(-c5ccccc5)o4)c3c2)cc1OC
InChIKey: RXCHISBMPARYEO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 12.53 nM (pChEMBL 7.900000095367432)
Descriptors: MW 397.43, ALogP 5.57, HBA 5, HBD 1, PSA 73.17, QED 0.42
Compound (SMILES): Cn1nnc(-c2ccc(NS(C)(=O)=O)cn2)c1NC(=O)O[C@H](CF)c1ccccc1
InChIKey: BSHNAQFMWXUFBA-OAHLLOKOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 434.45, ALogP 2.51, HBA 8, HBD 2, PSA 128.1, QED 0.58
Compound (SMILES): CCCCC(=O)N1CCC2(C1)CN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: GOKJBULKKJJANQ-UHFFFAOYSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.43, ALogP 2.1, HBA 5, HBD 1, PSA 78.01, QED 0.9
Compound (SMILES): Cc1cc(F)c(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)cc1F
InChIKey: IJJAHOHHLRCQES-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.99, ALogP 7.02, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): CC(F)CNCCCN.Cl.Cl
InChIKey: MZEFCXUPBPGFBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 134.2, ALogP 0.28, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CCOc1cccc2c1O[C@]1(C)C[C@@H]2NC(=O)N1c1cccc(C(=O)NCCc2ccc(C)cc2)c1
InChIKey: ULZODKLTFADZDZ-PWUYWRBVSA-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 485.58, ALogP 5.14, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OC)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: GPLSHTGQXCIEGN-OMVGAOECSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 802.01, ALogP 5.93, HBA 12, HBD 2, PSA 157.22, QED 0.21
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N(C)C)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: NCPAOYGBHPFBDG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal His6-tagged human HSP90alpha (1 to 241 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 453.37, ALogP 4.06, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): COc1cc(-c2cc(-c3cnn(CC4COC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: DGSPFRDDVGNAMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 487.48, ALogP 3.41, HBA 7, HBD 1, PSA 95.5, QED 0.57
Compound (SMILES): COCCNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: GPZRBXAXIFQOEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.4, ALogP 3.73, HBA 5, HBD 3, PSA 95.69, QED 0.5
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ncccc5c4)cc3)sc3c2CCOC3)cc1
InChIKey: HTHFOSGHNONPBY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 639.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 534.64, ALogP 6.26, HBA 5, HBD 2, PSA 88.52, QED 0.26
Compound (SMILES): CNCC1SCCc2ccsc21
InChIKey: VOKWOOWOMDQADF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 20723 nM (pChEMBL 4.679999828338623)
Descriptors: MW 199.34, ALogP 2.3, HBA 3, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4n[nH]c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: FGDJCIOPMVMBCQ-OAHLLOKOSA-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 = 90.65 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.53, ALogP 4.42, HBA 7, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc(F)cn4)CC3)cc2[nH]c1=O
InChIKey: NWVWYCGZIXYRJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 364.42, ALogP 3.31, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): Cn1ncc2c(Nc3ncc(C(=O)Nc4ccccc4)s3)nc(SCCN3CCOCC3)nc21
InChIKey: VACPORLZTALUKD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 496.62, ALogP 3.24, HBA 11, HBD 2, PSA 110.09, QED 0.28
Compound (SMILES): CC[C@](N)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2ccn(C3CC3)c(=O)c2nn1C
InChIKey: SNGWMUAHOLHDNT-SFHVURJKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 425.84, ALogP 3.75, HBA 6, HBD 1, PSA 78.73, QED 0.69
Compound (SMILES): OCCOCCNc1cc(-c2cccc(C(F)(F)F)c2)nc2c(-c3ccccc3)cnn12
InChIKey: QEJWXLCFAGVHJP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 442.44, ALogP 4.5, HBA 6, HBD 2, PSA 71.68, QED 0.39
Compound (SMILES): CCOC(=O)[C@]1(CS)N[C@H](C(=O)O)C(C)(C)S1
InChIKey: PUOMKKVEJFJZFE-LHLIQPBNSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.38, ALogP 0.74, HBA 6, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): CC(NC(=O)c1cn(-c2c(F)cc(F)cc2F)c2nc(N3C[C@@H](O)[C@H](O)C3)ccc2c1=O)C(F)(F)C(F)(F)F
InChIKey: RAJCAMMUDQBOPM-LZACXWNJSA-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 566.41, ALogP 2.66, HBA 7, HBD 3, PSA 107.69, QED 0.41
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCCNc2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: FBSHMBYGUKIKIQ-TXVKRTESSA-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 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 840.35, ALogP 6.15, HBA 10, HBD 4, PSA 178.39, QED 0.06
Compound (SMILES): COc1cc2ncnc(Nc3cc(Br)ccc3Br)c2cc1OC.Cl
InChIKey: XPUSFTUFVAQFBO-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.11, ALogP 4.92, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): CC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F
InChIKey: TWPOLJRMWYZWIX-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain expressed in bacterial expression system assessed as reduction in enzyme mediated autoPARylation using NAD+ as substrate measured after 2 hrs by immunoblot analysis
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 287.29, ALogP 2.71, HBA 3, HBD 1, PSA 69.39, QED 0.86
Compound (SMILES): C[C@H]1CCCN1Cc1cc2cnc(NC(=O)c3ccc4nncn4c3)cc2[nH]1
InChIKey: MLZYQSOXVYKAFL-ZDUSSCGKSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) preincubated with compound for 1 hr followed by alpha-bead addition and measured after 30 mins under dark condition by Alphascreen assay
Measurement: IC50 = 1264 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.44, ALogP 2.84, HBA 6, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: RUBMOSDPHYMNAT-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.37, ALogP 5.05, HBA 3, HBD 2, PSA 79.54, QED 0.54
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(Cc5ccc(Cl)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: IUBWIZQFOGESEG-FQEVSTJZSA-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 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 554.07, ALogP 4.66, HBA 9, HBD 1, PSA 102.6, QED 0.32
Compound (SMILES): CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C(=O)C34CC5CC(CC3C5)C4)CC2)C1)C(C)C
InChIKey: SJWSPWCQXMHLOV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 575.73, ALogP 5.53, HBA 6, HBD 0, PSA 78.87, QED 0.43
Compound (SMILES): CC(C)C[C@H]1CN([C@@H](Cc2ccc(O)cc2)CN2C(=N)NC[C@@H]2CCCNC(=N)N)C(=N)N1CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: ZXWZYQHEAQQMRQ-AWCRTANDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat cortical membrane MOR assessed as inhibition constant incubated for 2 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 696.97, ALogP 3.02, HBA 6, HBD 8, PSA 197.75, QED 0.07
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2=NN(C(C)(C)C)C(=O)[C@]2(Cc2ccccc2)C1
InChIKey: FUXJRKMHGRUXHB-WBBHLRKXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Agonist activity at rat GHSR expressed in CHO cells incubated for 60 min by FLIPR assay
Measurement: EC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 547.7, ALogP 2.88, HBA 6, HBD 2, PSA 117.33, QED 0.5
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ncccc3C#N)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DCVDMXZFMLZRRI-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.72, ALogP 3.05, HBA 8, HBD 1, PSA 104.93, QED 0.47
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2c(C)noc2C)cc(-c2c(C)noc2C)c1
InChIKey: VZDRCQLGEDNQPE-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.64, ALogP 5.97, HBA 7, HBD 1, PSA 93.63, QED 0.29
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(NCc3cc(F)ccc3F)cc2o1
InChIKey: YVUKLFITKZQESS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.26, ALogP 4.7, HBA 3, HBD 1, PSA 42.24, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3cc(Cl)c(Cl)c(Cl)c3)nc2C1
InChIKey: CUEGMYFKNLYGIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.67, ALogP 5.34, HBA 4, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1)C1CC1
InChIKey: FHSANYFTPCBWRS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.47, ALogP 3.25, HBA 6, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): COc1ccc(N(Cc2ccc(S(C)(=O)=O)cc2)C(=S)NCCCn2cncc2C)cc1OC
InChIKey: VTXOZOGKEPPQGF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 8.12 nM (pChEMBL 8.09000015258789)
Descriptors: MW 502.66, ALogP 3.58, HBA 7, HBD 1, PSA 85.69, QED 0.33
Compound (SMILES): CNCC1NCCc2ccsc21
InChIKey: VMGLKCADINFEOI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 42090 nM (pChEMBL 4.380000114440918)
Descriptors: MW 182.29, ALogP 1.15, HBA 3, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(C5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: HPWBCCCELJNQPL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 544.63, ALogP 4.58, HBA 8, HBD 1, PSA 100.55, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](C[C@@H](CC[C@H](N)C(=O)O)CNC(=N)N)O[C@H]1n1cnc2c(NC(=O)c3ccccc3)ncnc21
InChIKey: PIPIGVDBQNOVRQ-CLHSROEFSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 625.64, ALogP 0.52, HBA 13, HBD 6, PSA 259.75, QED 0.09
Compound (SMILES): CC(C)(NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1cccc(-c2cccnc2F)c1
InChIKey: VEWQRAQTASEDRY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH extracted form Escherichia coli BL21 (DE3)pDIA17 assessed as formation of NADH
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.85, ALogP 5.51, HBA 4, HBD 2, PSA 97.16, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccncc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: VWABYJXCLGLMDW-OPEKNORGSA-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 by stopped flow CO2-hydrase assay
Measurement: Ki = 6099 nM (pChEMBL 5.210000038146973)
Descriptors: MW 478.96, ALogP 3.58, HBA 6, HBD 2, PSA 114.51, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: XKEYXBDJDVBFHP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells using ubiquitin rhodamine 110 as substrate incubated for 30 mins by fluorescence based SynergyH1 plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.42, ALogP 4.22, HBA 5, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): CN(C)C(=O)N1CCC[C@@H](Nc2nccc(-n3cc(/C=C/c4ccccc4)c(C(N)=O)n3)n2)C1
InChIKey: ZYPRQDDNSVJCPF-GNISGLHKSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 460.54, ALogP 2.49, HBA 7, HBD 2, PSA 122.27, QED 0.58
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: JIFLXMUMGPEPTL-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 668.8, ALogP 4.61, HBA 9, HBD 1, PSA 113.56, QED 0.28
Compound (SMILES): Clc1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: YFVCZFRMPMZYNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 394.95, ALogP 5.75, HBA 2, HBD 1, PSA 28.26, QED 0.61
Compound (SMILES): CCC(c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3cccc(Cl)c3[S+]([O-])CC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: JUOQIJKSIUSNGN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 606.58, ALogP 5.53, HBA 9, HBD 3, PSA 117.71, QED 0.17
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(/C(N)=N/O)c2)cc1
InChIKey: HBZHORABVQUELE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 300.32, ALogP 2.43, HBA 4, HBD 4, PSA 108.97, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(OCCO)cc2)sc1C(=O)O
InChIKey: BHKPCTLHAVAQAE-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 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 279.32, ALogP 2.19, HBA 5, HBD 2, PSA 79.65, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: YQJUBFMOJYYCAA-GCKRQYPLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1691.93
Compound (SMILES): O=C(Nc1ccccc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: GZWJTNOVHGSAOC-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 269.28, ALogP 3.95, HBA 1, HBD 3, PSA 56.92, QED 0.65
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCCN(C)C)CC2)cc(OC)c1
InChIKey: BQUHIOZORPWBCW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 15746 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.5, ALogP 1.1, HBA 5, HBD 2, PSA 83.14, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)c1)NO
InChIKey: PRZBFAAXMYGVBG-UKTKYZJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 520.54, ALogP 1.48, HBA 8, HBD 3, PSA 137.51, QED 0.27
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C)c(C)cn4n3)n2)CC1
InChIKey: BOYMPZCUVQPTGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 341.42, ALogP 2.13, HBA 8, HBD 1, PSA 72.51, QED 0.78
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCOCC5)co4)cc3OC)nc2N1C1CCCCC1
InChIKey: AHQNEPWNEQXAKL-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 561.69, ALogP 4.61, HBA 10, HBD 1, PSA 109.09, QED 0.42
Compound (SMILES): C#Cc1nc2ccc(-c3c(-c4ccc(Oc5nccc(C)n5)cc4)c(C(N)=O)c4cnc(C)cn34)cc2n1C
InChIKey: IRVKEKGGXODNTP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.56, ALogP 4.83, HBA 8, HBD 1, PSA 113.22, QED 0.33
Compound (SMILES): C=CC(=O)N(c1ccc(Cl)cc1Cl)c1c(C#N)cnc2cc(OC)c(OC)cc12
InChIKey: SDTRCSUGRYAYDP-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 428.28, ALogP 5.28, HBA 5, HBD 0, PSA 75.45, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: NUOMBZUAGHHQFW-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 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 625.06, ALogP 8.88, HBA 8, HBD 2, PSA 105.83, QED 0.14
Compound (SMILES): O=C(CCl)Nc1cccc(Nc2nc(Nc3ccc4[nH]c(=O)oc4c3)ncc2Cl)c1
InChIKey: XFCIYWMYCTXKFP-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 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.27, ALogP 4.23, HBA 7, HBD 4, PSA 124.94, QED 0.33
Compound (SMILES): CNCCCNc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: OHQNMCMWOQPEBT-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro extracted from Escherichia coli using Z-RLRGG-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.52, ALogP 4.66, HBA 3, HBD 3, PSA 53.16, QED 0.5
Compound (SMILES): O=C1OC2=C(O)C(O)=CCC2C=C1c1ccc(O)c(O)c1
InChIKey: LUEKOVRFNYEOJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 288.25, ALogP 2.27, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-n4cc(/C=C/c5ccccc5)c(C(N)=O)n4)n3)cc2)CC1
InChIKey: QAIAIOHOMNNVGB-BQYQJAHWSA-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 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 480.58, ALogP 3.43, HBA 8, HBD 2, PSA 105.2, QED 0.42
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc(F)c(F)c3)nn2)[C@H]1O
InChIKey: NLKVQGUHSUWRGU-IFLJBQAJSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 512.49, ALogP 0.65, HBA 10, HBD 4, PSA 156.03, QED 0.36
Compound (SMILES): N=S(=O)(/C=C/c1ncccc1F)c1ncccc1Cl
InChIKey: FOCAQZSCTPHAJZ-VMPITWQZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 297.74, ALogP 3.35, HBA 4, HBD 1, PSA 66.7, QED 0.94
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nn(-c3ccc(F)cc3)c3c2CCN(c2ccccc2)C3=O)c1
InChIKey: NAWBVAUSOSXXGV-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 = 2134.7 nM (pChEMBL 5.670000076293945)
Descriptors: MW 470.46, ALogP 4.16, HBA 5, HBD 2, PSA 104.53, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cn1
InChIKey: KABKELOWWQMTNR-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 374.4, ALogP 4.13, HBA 6, HBD 3, PSA 118.96, QED 0.5
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c1
InChIKey: KVRYDVYUEQQJEC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.09, ALogP 4.25, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc(C(=O)N2CCC[C@H]2CO)cc1)c1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: UQLCUJUJQQKXTB-GIQGSQORSA-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 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 600.68, ALogP 1.57, HBA 11, HBD 2, PSA 145.61, QED 0.29
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c2c3c(c(C)ncc31)CCNC2=O
InChIKey: XTSOWACJULWUAX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.4, ALogP 2.52, HBA 5, HBD 3, PSA 93.17, QED 0.64
Compound (SMILES): COC(=O)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GYMCWTSRACBFPJ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.33, ALogP 2.18, HBA 6, HBD 1, PSA 115.61, QED 0.51
Compound (SMILES): OC1(c2ccccc2)CSC(=S)N1Cc1ccccn1
InChIKey: LKBLQHSWVJYYLD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.76, HBA 4, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): CNC(=O)c1ccc(OC)c(-n2cc(NS(=O)(=O)c3ccccc3)nn2)c1
InChIKey: UHFDAICIXQWQMJ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.42, ALogP 1.44, HBA 7, HBD 2, PSA 115.21, QED 0.66
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: GRCHFZVPGXZICZ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.6, ALogP 5.19, HBA 9, HBD 0, PSA 85.76, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc(NC(=O)Nc3ccc(F)cc3)c2-c2ccccc2)cc1
InChIKey: QBHGUUZZUZWKFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48070 nM (pChEMBL 4.320000171661377)
Descriptors: MW 451.48, ALogP 3.97, HBA 5, HBD 3, PSA 119.11, QED 0.43
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccc(F)cc1)N2
InChIKey: CCHPDMPYBUHWEX-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 259.37, ALogP 4.22, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): N#Cc1ccc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)cc1
InChIKey: SODCLZGEPLWQEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 269.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 509.57, ALogP 1.94, HBA 7, HBD 3, PSA 176.45, QED 0.45
Compound (SMILES): O=C(O)[C@@H]1[C@@H](F)CCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: JOMIQACIFOZUDR-UTFNLXCDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 459.53, ALogP 4.94, HBA 3, HBD 1, PSA 66.84, QED 0.65