lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)cn2)[C@H](C)C1
InChIKey: OBHALOYFTPPVQM-GDBMZVCRSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cccs2)CCc2cc(O)ccc21
InChIKey: GREPVYRCRFOVQU-PKNBQFBNSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 256.33, ALogP 3.67, HBA 3, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): COc1cccc(C(=O)Nc2cnn(-c3ccccc3)n2)c1
InChIKey: BFBKUAONBCIUMO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1R expressed in Flp-In-CHO cells incubated for 12 hrs by microbeta plate counter analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(F)cc1/N=N\c1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: UJJFURLFXXXOPN-FLWNBWAVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 365 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 458.92, ALogP 7.21, HBA 4, HBD 0, PSA 49.96, QED 0.3
Compound (SMILES): CN1CCC[C@H](NC(=O)c2cc(-c3ccc(C(F)(F)F)cc3)n(C)n2)C1
InChIKey: VSENXHPLLQMMTO-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3/beta4 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 366.39, ALogP 2.93, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(-c3cccc4ncccc34)cc2)cc1
InChIKey: ONUOJBHQVRBQCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 552.2 nM (pChEMBL 6.260000228881836)
Descriptors: MW 360.44, ALogP 4.22, HBA 3, HBD 1, PSA 73.05, QED 0.59
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: XIIOFHFUYBLOLW-ZRZAMGCNSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.61, ALogP 3.28, HBA 10, HBD 1, PSA 112.04, QED 0.37
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(NC5CCC5)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: KDSRTNGJPMODDW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC cells assessed as reduction in IFN alpha measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.67, ALogP 4.58, HBA 7, HBD 1, PSA 63.8, QED 0.59
Compound (SMILES): CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1Nc1c(C(F)(F)F)cnc2[nH]ccc12
InChIKey: WGOUWCCRNILONW-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.36, ALogP 3.98, HBA 3, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ZBRKMOHDGFGXLN-RNFRBKRXSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat brain KMO
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 259.09, ALogP 2.9, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): COc1cnc(C)c(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)CCC3)c1
InChIKey: CGECHYGDIBRGNM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.4, ALogP 3.65, HBA 6, HBD 1, PSA 69.04, QED 0.64
Compound (SMILES): O=C1NC(NC2CCCCCC2)=N/C1=C\c1ccc2ncoc2c1
InChIKey: RAQBQAXSLHDSKW-DHDCSXOGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 2.97, HBA 5, HBD 2, PSA 79.52, QED 0.66
Compound (SMILES): CCOc1ccc(CCN(CC)Cc2cccc(OC)c2OCc2ccccc2)cc1
InChIKey: LHOSCMZVIITQBD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.74, HBA 4, HBD 0, PSA 30.93, QED 0.37
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(Cl)cc2)CC1(F)F
InChIKey: PPFSVCKUAHWWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 664.4 nM (pChEMBL 6.179999828338623)
Descriptors: MW 433.89, ALogP 3.9, HBA 4, HBD 3, PSA 73.05, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c(Cl)c1
InChIKey: PGYKFZKBXJAWCK-UHFFFAOYSA-N
Target: GPR27-V2 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30518
Assay: Agonist activity at CLuc-tagged human GPR27-V2 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 416.89, ALogP 4.4, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): CC(C)NC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: VTXPCFKHEUHQFU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.2, ALogP 2.75, HBA 6, HBD 4, PSA 124.67, QED 0.27
Compound (SMILES): Cl.O=C(NCc1ccc2sccc2c1)[C@@H]1CN(c2ncnc3nn(-c4ccc(C(F)(F)F)cc4)cc23)CCN1
InChIKey: AFVHRDHVGOCNGI-BOXHHOBZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of NAMPT in human THP-1 cells assessed as increase in cellular NAD+ level incubated for 24 hrs by NAD/NADH-Glo assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 537.57, ALogP 4.14, HBA 8, HBD 2, PSA 87.97, QED 0.35
Compound (SMILES): O=C1CC2(CN(CCC3CCCCC3)C2)CN1c1ccccc1
InChIKey: JBKNEXMAJZTUJG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 312.46, ALogP 3.7, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): CCN(c1ccc(OCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: YBSKBHDPMFJCDX-ZEFGHKTASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 1006.26
Compound (SMILES): Cc1cccc2c3c(ccc12)-c1oc2c(c1C(=O)C3=O)CCN(CCCN1CCOCC1)C2
InChIKey: YKKLCIHTCPISDO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Binding affinity to CMS sensor chip immobilized His-SUMO-tagged mouse NLRP3 expressed in Escherichia coli assessed as dissociation constant by SPR analysis
Measurement: Kd = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 444.53, ALogP 3.87, HBA 6, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)s2)ccc1-c1cccc2ccccc12
InChIKey: ALORJYJIQPGGSQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 212.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.51, ALogP 5.19, HBA 3, HBD 1, PSA 60.16, QED 0.53
Compound (SMILES): Nc1nccc(C(=O)Nc2cnccc2N2CCC(F)(F)CC2)n1
InChIKey: QBWPHVZDFQYVMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Displacement of FL-KRREILSRRP[ps]ERYR-NH2 from human recombinant N-terminal His6-tagged GSK-3-beta (14 to 306 residues) H355L mutant expressed in baculovirus-infected Sf21 cells incubated for 20 hrs by fluorescence based analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.33, ALogP 1.94, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): C[C@H]1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(c3)c3cc(F)ccc3c(=O)n4C)ccc2[nH]1
InChIKey: SHPIWYJOIYNRMW-INIZCTEOSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of C-terminal 6xHis-tagged ENL YEATS domain (1 to 148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells using biotin-H3K27ace as substrate incubated for 45 mins by alpha screen assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 483.55, ALogP 4.94, HBA 5, HBD 2, PSA 83.02, QED 0.35
Compound (SMILES): CC(C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: JQPDCKOQOOQUSC-ZKWXMUAHSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 transfected in African green monkey COS-1 cells assessed as inhibition of [3H]L-glutamate uptake by measuring inhibition constant
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 215.25, ALogP 0.41, HBA 3, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): CC[P@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(C)CC4)nc3)c2n1
InChIKey: AKQUDLWSSHHWTM-PMERELPUSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.45, ALogP 0.54, HBA 9, HBD 2, PSA 126.03, QED 0.56
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](N)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIKey: WZJUTDURUQJHRV-PQQNNWGCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 728.79, ALogP 6.65, HBA 7, HBD 1, PSA 108.54, QED 0.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: DWKZMMOISKKDFU-GUJFXZINSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1747.01
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc4ccccc4c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: ZPUSWRDJKBKBRX-OZAIVSQSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 521.63, ALogP 3.5, HBA 7, HBD 2, PSA 119.03, QED 0.4
Compound (SMILES): COc1cccc(CNC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(S(N)(=O)=O)cc2)c1OC
InChIKey: QXVKTCHBAQITDX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) in presence of ATP at 2 uM by enzymatic assay
Measurement: IC50 = 247.38 nM (pChEMBL 6.610000133514404)
Descriptors: MW 540.62, ALogP 2.46, HBA 9, HBD 2, PSA 142.61, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)O)cc1[C@@H]1C[C@H](CN[C@H](C)c2cccc3ccccc23)Oc2ccccc21.Cl
InChIKey: XGJRTPKIQHCGLG-OLNICLAKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 451.57, ALogP 6.48, HBA 3, HBD 2, PSA 58.56, QED 0.35
Compound (SMILES): c1cc2c(NC3CCCCCC3)c(-c3cn[nH]c3)cnc2[nH]1
InChIKey: DQNJGVYNNFSEAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.39, ALogP 4.09, HBA 3, HBD 3, PSA 69.39, QED 0.64
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3ccco3)CC2)ncc1C(=O)Nc1ccccc1
InChIKey: KFHOVXXGLXHIRF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.42, ALogP 1.87, HBA 7, HBD 2, PSA 117.59, QED 0.7
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)Oc1ccc(-c2cc(N)ncn2)cc1
InChIKey: YUOYUTTYTCAEPF-OQPBUACISA-N
Target: threonine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8IIA4
Assay: Inhibition of 6xHis-tag recombinant Plasmodium falciparum threonyl tRNA synthetase expressed in Escherichia using L-threonine and total tRNA by luminescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.39, ALogP -0.83, HBA 9, HBD 4, PSA 170.52, QED 0.51
Compound (SMILES): CCCCCCCCCOc1ccc(-c2cccc(CC(=O)O)c2)cc1C(=O)O
InChIKey: GUKQKTMSPPNECU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 398.5, ALogP 5.81, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): O=c1c2nccnc2nc(SCc2nc3ccccc3s2)n1CCc1ccccc1
InChIKey: ZFUVOCACPUFODX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.55, ALogP 4.33, HBA 8, HBD 0, PSA 73.56, QED 0.29
Compound (SMILES): Cc1cc(CN2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: DLTMZUCPNAIHKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 165.2 nM (pChEMBL 6.78000020980835)
Descriptors: MW 464.44, ALogP 4.53, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: DUHHHOBMKXPPPP-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 384.35, ALogP 2.95, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CCCCCCc1ccc(CCC(N)(CO)CO)cc1
InChIKey: RJIZHSCCANOPCD-UHFFFAOYSA-N
Target: Troponin C, slow skeletal and cardiac muscles (SINGLE PROTEIN), Homo sapiens
UniProt: P63316
Assay: Binding affinity to human recombinant full length N-terminal Alexa647-NHS labeled cardiac troponin C expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant incubated for 20 mins by microscale thermophoresis analysis
Measurement: Kd = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 279.42, ALogP 2.42, HBA 3, HBD 3, PSA 66.48, QED 0.58
Compound (SMILES): COc1cccc(Cn2nc(CNCc3cccc(OCc4ccccc4)c3)c3c4cc(OC)c(OC)cc4c(-c4ccccc4Cl)nc32)c1
InChIKey: TUOBOJNLXPRSMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 685.22, ALogP 8.85, HBA 8, HBD 1, PSA 79.66, QED 0.13
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3coc(N4CC[C@@H](N)C4)n3)c(N3CCC(CO)CC3)cc2O1
InChIKey: FMEGKSJORIDOTB-QGZVFWFLSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by Z-LYTE enzymatic kinase assay
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.56, ALogP 2.39, HBA 8, HBD 3, PSA 117.09, QED 0.63
Compound (SMILES): CCOc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)NO)cc3)n2)cc1
InChIKey: BUZSQHRFHYUXBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 396.41, ALogP 1.3, HBA 8, HBD 4, PSA 144.39, QED 0.35
Compound (SMILES): C[C@H]1CCN1c1nc(N2CCC3(CC(C(=O)O)C3)C2)cc(C(F)(F)F)c1C#N
InChIKey: SHPMQVMFSYBMAJ-OMTHAAKESA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 280.15 nM (pChEMBL 6.550000190734863)
Descriptors: MW 394.4, ALogP 3.26, HBA 5, HBD 1, PSA 80.46, QED 0.85
Compound (SMILES): Cc1cc(C)c(C(=O)/C=C/c2nc(C)c(C)nc2C)cc1C
InChIKey: WEQSWNWRNIQWLG-BQYQJAHWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's method
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 294.4, ALogP 4.22, HBA 3, HBD 0, PSA 42.85, QED 0.63
Compound (SMILES): C[C@@H](CO)n1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIKey: ZTGJBUYBYRDUIY-KSKOPSKJSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of P2X7 (unknown origin) assessed as reduction in IL-1 beta release
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 394.52, ALogP 4.1, HBA 4, HBD 2, PSA 71.33, QED 0.8
Compound (SMILES): O=C(C1CC1)N1CCC[C@H](Nc2nccc(-n3c(-c4ccc5ccccc5c4)nc4c(F)cc(O)cc43)n2)C1
InChIKey: PLVJKHRAOBBOKV-QFIPXVFZSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
Descriptors: MW 522.58, ALogP 5.29, HBA 7, HBD 2, PSA 96.17, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC1CCC1
InChIKey: IRNPAJSSYMZGCT-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of recombinant MBP-tagged full length human THP1 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 398.49, ALogP 2.31, HBA 8, HBD 1, PSA 89.98, QED 0.56
Compound (SMILES): O=C(Cc1ccc(O)cc1)Nc1nnc(CCCNc2nonc2/C(=N\O)NCCc2ccc(Cl)cc2)s1
InChIKey: IBPCGLXMRQYGNI-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of recombinant rat TrxR1 incubated for 1 hr in presence of NADPH by microplate reader analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 557.04, ALogP 3.47, HBA 11, HBD 5, PSA 170.68, QED 0.06
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cc(F)cc3c(C#N)n[nH]c23)c(=O)[nH]c1=O
InChIKey: OXDNUGWLSKTGKU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Binding affinity to wild type c-MET (unknown origin) assessed as dissociation constant measured for 120 sec by SPR analysis
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.36, ALogP 2.7, HBA 5, HBD 2, PSA 107.33, QED 0.57
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(CNCCCCC#Cc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: VIBILBNMPMKHKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant human BRD3 BD1 (24 to 144 residues) assessed as inhibition constant by fluorescence polarization binding assay
Measurement: Ki = 12.06 nM (pChEMBL 7.920000076293945)
Descriptors: MW 752.32, ALogP 7.07, HBA 8, HBD 3, PSA 121.25, QED 0.08
Compound (SMILES): C=CC(=O)Nc1cc(/C=C/C2CCC(F)(F)CC2)c2c(c1F)CCO2
InChIKey: OXBCPYDOWMHNKM-ONEGZZNKSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of His-tagged TEAD1 (unknown origin) preincubated for 30 mins followed by biotinylated lipid pocket addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 351.37, ALogP 4.72, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCC(=O)n1nc(-c2ccccn2)nc1NCc1ccccc1
InChIKey: MPSJBYFGZHSLRS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 307.36, ALogP 3, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)CC(C)C)C(=O)N(C)C
InChIKey: QGNJSHMDQRDCFH-QZWWFDLISA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.55, ALogP 0.33, HBA 5, HBD 3, PSA 115.97, QED 0.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: PIRAVQIEEXBJIX-NDLXYQIMSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1844.13
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1F
InChIKey: KWQCGRQHTKIRRV-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 1 hr by HTRF assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 553.63, ALogP 5.76, HBA 6, HBD 2, PSA 92.61, QED 0.2
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)noc1-2
InChIKey: IMSNPWYMVNWRKM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.49, ALogP 3.89, HBA 7, HBD 1, PSA 91.29, QED 0.52
Compound (SMILES): NC(=O)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OYTWVSRTDWODGB-AZDJEOSPSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of recombinant human galectin-3 expressed in Escherichia coli BL21 (DE3) cells binding to 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 385.39, ALogP -5.15, HBA 11, HBD 8, PSA 203.16, QED 0.22
Compound (SMILES): COc1cc(-c2nc3ccccc3[nH]2)ccc1OCc1cn(CC(=O)Nc2cnc(-c3ccccc3)s2)nn1
InChIKey: XLDQZPTZOMQPSA-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 537.61, ALogP 5.17, HBA 9, HBD 2, PSA 119.84, QED 0.26
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIKey: LIEXFLDLMUXGOD-XHCCPWGMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.6, ALogP 4.58, HBA 5, HBD 2, PSA 58.75, QED 0.38
Compound (SMILES): Cc1nc2c(F)ccc(NC(=O)c3cc(Cl)c(O)c(Cl)n3)c2c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: WPRYOKZVYBHMHZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 541.29, ALogP 5.57, HBA 6, HBD 2, PSA 97.11, QED 0.26
Compound (SMILES): CC1(N)c2ccccc2-c2ccccc21
InChIKey: LCGOVYBJZXYUBK-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 2.89, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): NC(=O)c1nc(-c2cccc(C(=O)O)c2)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: MGGAHWCSQVJSEL-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.34, ALogP 1.57, HBA 6, HBD 3, PSA 143.96, QED 0.49
Compound (SMILES): CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: KBDQNTITVPILJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 402.57, ALogP 0.93, HBA 6, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: YSDNKQSDBIJRDN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.59, ALogP 3.84, HBA 8, HBD 3, PSA 106.76, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nc2ccc(CNCCO)cc2)cccc1-c1cccc(-c2nnc(Nc3cccc(CNCCO)c3)o2)c1C
InChIKey: SPUXKBPASJJUEA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of Fc(IgG1)-Avi)-(Biotin)-fused human PDL1 (19 to 239 residues)/Eu-labeled human PD-1 (25 to 167 residues) expressed in HEK293 cells pretreated with PDL1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 126.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 606.73, ALogP 5.18, HBA 9, HBD 6, PSA 144.57, QED 0.09
Compound (SMILES): O=C(CSc1nc2nccnc2c(=O)n1CCc1ccccc1)NC1=NCCS1
InChIKey: UNHJAEZGAIPGGH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of PI3KC2alpha deltaN domain (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 20 mins in the presence of 10 uM ATP by ADP-Glo reagent based Ultra-Glo luciferase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.53, ALogP 1.74, HBA 9, HBD 1, PSA 102.13, QED 0.47
Compound (SMILES): CC(C)(C)NCc1ccccc1
InChIKey: DLSOILHAKCBARI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 163.26, ALogP 2.57, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2ccnc(-n3ccnc3)n2)CC1
InChIKey: AHWDRCLLYJJNFD-TXEJJXNPSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 285.35, ALogP 1.97, HBA 5, HBD 1, PSA 72.7, QED 0.94
Compound (SMILES): CC(C)COC(=O)c1cc(I)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: STARYZMTFHAHFC-UHFFFAOYSA-N
Target: DNA adenine methylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEE8
Assay: Inhibition of recombinant N-terminal 6-His tagged Escherichia coli DAM using ODN1 and ODN2 as substrate incubated for 20 mins in presence of S-adenosyl-L-methionine by high-throughput FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.27, ALogP 3.64, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CC)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: FNZFGVWYSBSZTM-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.44, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.54
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc4c(c3)NCCCO4)nc3c2cnn3C2CCOCC2)n[nH]1
InChIKey: ZXCYXMDSRPHJRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr by FRET assay
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.56, ALogP 3.76, HBA 10, HBD 4, PSA 126.83, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cc(Cl)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1ccnc(C#N)c1
InChIKey: CODDTZCOTRGDAK-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 binding to human PD-L1 by HTRF assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 613.11, ALogP 5.74, HBA 8, HBD 2, PSA 114.73, QED 0.19
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([Se]c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: VSEAUONETIOWGP-RTJMFUJLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 716.65
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(cc2F)CCCC(=O)N3)n1
InChIKey: TZJDOMNDDOFMAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 (654 to 971 residues) expressed in Sf21 cells using STK-substrate 3-biotin as substrate incubated for 2 hrs in presence of ATP followed by STK S3 Antibody-Eu addition and measured after 1 hr by homogeneous time resolved fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.44, ALogP 3.59, HBA 6, HBD 2, PSA 101.8, QED 0.69
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)Nc1cccc2ccccc12
InChIKey: QZLSBECWSHLMPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 578.1, ALogP 5.02, HBA 7, HBD 6, PSA 140.3, QED 0.1
Compound (SMILES): CC(C)C[C@@H](O)C(=O)N1CC2(CC2)C[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COC(F)(F)F
InChIKey: LTCAMZPTBRHGIT-YHUYYLMFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CL protease using Dabcyl-TSAVLQSGFRK-Glu-EDANS fluorogenic peptide as substrate pre-incubated for 30 mins followed by substrate addition measured for 10 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 491.51, ALogP 0.89, HBA 6, HBD 3, PSA 125.04, QED 0.42
Compound (SMILES): [2H]C([2H])(OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C[C@@H]1CCNC1=O)C(O)S(=O)(=O)[O-])c1ccccc1.[Na+]
InChIKey: BSPJDKCMFIPBAW-GPSJTLKISA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 Main protease BetaCoV/Wuhan/WIV04/2019 expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQ/SGFRKME(Edan) as substrate followed by compound addition by FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CC1CCCCC1OC(=O)Cc1ccncc1
InChIKey: WISHUODUEYEKEY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): O=C1NC(NC2Cc3ccccc3C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: CRVHQVJVMWGKAV-IDUWFGFVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.44, ALogP 2.88, HBA 5, HBD 2, PSA 66.38, QED 0.69
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN1CCN(Cc2ccc3ccccc3c2)C(=O)C1
InChIKey: PZGUNNGNSPGFFF-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.73, ALogP 3.81, HBA 9, HBD 2, PSA 140.61, QED 0.23
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cccc(-c2ccc(OC(F)(F)F)cc2)n1)C(=O)O
InChIKey: TUTOXIPIHTUWDS-ZDUSSCGKSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Agonist activity at human succinate receptor 1 expressed in human Flp-In-T-REx-293 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins by TR-FRET analysis
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 398.29, ALogP 2.3, HBA 5, HBD 3, PSA 125.82, QED 0.65
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ncc23)nc2c(S(C)(=O)=O)csc12
InChIKey: CNRQLEBQKUOUPQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 429.53, ALogP 2.86, HBA 8, HBD 1, PSA 101.07, QED 0.53
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccccc1CC)c1ccc(OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c(OC)c1
InChIKey: HDBQWTYKMDHFEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB based Ellman's method
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 645.67, ALogP 8.05, HBA 9, HBD 1, PSA 100.91, QED 0.12
Compound (SMILES): CC1(C)COCc2c(-c3ccnc4[nH]ncc34)c(-c3ccc(F)cn3)nn21
InChIKey: CSTFXTWAKUUCPQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Displacement of kinase tracer 8 from NanoLuc-tagged CK1 delta (unknown origin) transfected in CHO cells by BRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 364.38, ALogP 3.29, HBA 6, HBD 1, PSA 81.51, QED 0.59
Compound (SMILES): c1ccc(Oc2ccc(OCCCN3CCCCC3)cc2)cc1
InChIKey: PAELYDKTBOGLAV-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 guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.43, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2)C(=O)N1
InChIKey: CXFJUNPGGLCGBA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 312.32, ALogP 0.47, HBA 5, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): C[C@@H]1COCCN1c1cc(N2C3CCC2COC3)nc2[nH]c(-c3ccccn3)nc12
InChIKey: WVQQIYYYFGIWRZ-QQFBHYJXSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Mus musculus
UniProt: Q9JLN9
Assay: Inhibition of mTOR in TSC1 knockout mouse MEF cells assessed as reduction in phosphorylated S6 level at serine 240/244 residues incubated for 2 hrs by Hoechst/Alexa Fluor 647 staining based analysis
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 406.49, ALogP 2.61, HBA 7, HBD 1, PSA 79.4, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1c1cc(-c2ccco2)nnc1N
InChIKey: HDGYSKKTWNREMX-SECBINFHSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to PBRM1 bromodomain 5 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 244.3, ALogP 2.31, HBA 5, HBD 1, PSA 68.18, QED 0.88
Compound (SMILES): CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccoc2)n1
InChIKey: BDKTXFXWBWXCBP-CQSZACIVSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 361.47, ALogP 3.46, HBA 6, HBD 1, PSA 67.6, QED 0.9
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(F)cc3F)nc3c2cnn3C2CCN(C(=O)CCCCCCCCCCCCCCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n[nH]1
InChIKey: ZHVSZMUFGGSGRX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) incubated for 1 hr in presence of kinase tracer 236 by FRET assay
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 950.1, ALogP 8.6, HBA 13, HBD 4, PSA 209.43, QED 0.03
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3
InChIKey: MEWSQZNMJASJNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD1 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 249.27, ALogP 2.72, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ncc(-c3cccc(Cl)c3)cc1O)C2
InChIKey: QLVAIQZWZRUOSU-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.99, ALogP 3.69, HBA 5, HBD 3, PSA 108.39, QED 0.47
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)N3CCC[C@H](N)C3)cc2)ncc1Cl
InChIKey: YKLOBHHUEIRBCI-KRWDZBQOSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 50 mins in presence of substrate/ATP by HTRF assay
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 498.96, ALogP 4.43, HBA 7, HBD 3, PSA 113.24, QED 0.43
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCCc4ccccc4C3)cc12
InChIKey: RZPAWGQIKFGIOG-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 291.35, ALogP 2.88, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=C(Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1)NC1CCC1
InChIKey: QCOHQOZPWKHEMC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 165.7 nM (pChEMBL 6.78000020980835)
Descriptors: MW 413.21, ALogP 2.89, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc4c(c3)CCNC4)c2)c(Cl)c1
InChIKey: CSUMERAOZKVEGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 475.4, ALogP 4.96, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CCCCCN(C)Cc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1
InChIKey: DTSQLQYBCHUHQT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta secretion primed with LPS for 4.5 hs followed by incubation with compound for 30 mins and later stimulation with ATP for 30 mins by ELISA
Measurement: IC50 = 1726 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.65, ALogP 4.8, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(C)(O)C(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1
InChIKey: WKRSQWJVMBRBPZ-CALCHBBNSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 492.55, ALogP 3.58, HBA 7, HBD 4, PSA 116.4, QED 0.5
Compound (SMILES): C[C@H]1CCN1c1nc(N2C[C@@H](CC(=O)O)[C@H](O)C2)cc(C(F)(F)F)c1C#N
InChIKey: UIYKXTYYNTYGCX-OPQQBVKSSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 137.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 384.36, ALogP 1.84, HBA 6, HBD 2, PSA 100.69, QED 0.82
Compound (SMILES): COc1ccc(-c2csc(N3N=C(C)/C(=C\c4ccc(C)cc4)C3=O)n2)cc1
InChIKey: MEYCXFYOFXTPSO-XDHOZWIPSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 by fluorescence based analysis
Measurement: IC50 = 36850 nM (pChEMBL 4.429999828338623)
Descriptors: MW 389.48, ALogP 4.93, HBA 5, HBD 0, PSA 54.79, QED 0.59