lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N/N=C1\CN(Cc2ccc(N)c(Cl)c2)C(=O)N1CC(=O)N1CCC[C@@H]1c1ccccc1Br
InChIKey: XNLNQKCHOJTLKQ-ZKNOMKLHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 561.87, ALogP 3.74, HBA 5, HBD 2, PSA 111.34, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Cc2c(-c3ccc(F)cc3)nc3ccc(C)cn23)cc1
InChIKey: JNDWLBTYMAHZJP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.43, ALogP 4.64, HBA 4, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): O=C(NCc1cccc2cnccc12)c1cc(OCCF)ccc1Cl
InChIKey: XCOYTXFJUMOYBG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced increase in fluorescence preincubated for 30 mins followed by BzATP addition and measured after 15 mins by YO-PRO-1 based inverted fluorescence microscopic analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.8, ALogP 4.17, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): NCC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: ISLLPWJZGKQOSA-RQJHMYQMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.06
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1cc(-n2c(Cl)nc3cnc(Cl)cc3c2=O)ccc1Cl
InChIKey: KWJLZQOVWFOJFN-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 500.75, ALogP 4.15, HBA 8, HBD 1, PSA 119.98, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(OCC(F)(F)F)cc2)sc1C(=O)O
InChIKey: TYCKQXZTSMEYQV-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 = 27.32 nM (pChEMBL 7.559999942779541)
Descriptors: MW 317.29, ALogP 3.76, HBA 4, HBD 1, PSA 59.42, QED 0.93
Compound (SMILES): CCCCOCCN1CCC2(CC1)CC(C(=O)NCc1ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCOCC4)c3c1Cl)C2
InChIKey: PVMQPMQNTCZSDI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 651.32, ALogP 6.87, HBA 6, HBD 2, PSA 81.75, QED 0.16
Compound (SMILES): Nc1ccc(OCc2ccc(F)cc2)nc1NC(=O)c1ccccc1
InChIKey: HCTZMXXYIGWRAH-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 = 98650 nM (pChEMBL 4.010000228881836)
Descriptors: MW 337.35, ALogP 3.63, HBA 4, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(N2CC3CCC(C2)O3)n2ncc(-c3ccccc3)c2n1
InChIKey: BGHIWVTWUBVURW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 400.49, ALogP 3.77, HBA 6, HBD 1, PSA 71.34, QED 0.57
Compound (SMILES): Cc1cccc(Cl)c1S(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: OZACKDCQMMLFPR-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 505.98, ALogP 5.61, HBA 4, HBD 2, PSA 95.58, QED 0.35
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCCC(F)(F)C3)n(C)nc2c1=O
InChIKey: GHGDXMAHHQUDRQ-UHFFFAOYSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 350.41, ALogP 2.86, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4C[C@@H](C)O[C@@H](C)C4)cc3OC)n2)c2ccccc21
InChIKey: VCDODTSJWFZOBX-NNADVFATSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.61, ALogP 5.13, HBA 8, HBD 2, PSA 93.54, QED 0.33
Compound (SMILES): CCCn1cc(-n2c(C)c(NC(=O)Nc3ccc(C(=O)O)cc3)c3cc(OC)ccc32)cn1
InChIKey: CXCIQDBDVQTDOZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 447.5, ALogP 4.9, HBA 6, HBD 3, PSA 110.41, QED 0.37
Compound (SMILES): COCCNS(=O)(=O)c1ccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)cc1
InChIKey: MRBQGKZHJMIJBW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 656.81, ALogP 4.92, HBA 10, HBD 3, PSA 149.7, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NC(CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: RBFSUEKDNKZBEM-CRGNBBIHSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 3871.54
Compound (SMILES): C=CCC/C=C\C=C/CCCCCC[C@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1
InChIKey: SNBDLVZWQJBVDH-BDTZHRGNSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 420.59, ALogP 6, HBA 5, HBD 0, PSA 53.99, QED 0.11
Compound (SMILES): CC(O)(c1nnc(-c2ncc(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2N)o1)C(F)(F)F
InChIKey: RJRCXNXWAMTUFE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 498.36, ALogP 3.22, HBA 9, HBD 2, PSA 141.43, QED 0.51
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C(=O)C56C7C8C5C5C6C7C85C(=O)OC)CC4)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: OWMAXSGIWLSTSO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using biotin-tagged TK substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 726.88, ALogP 2.51, HBA 12, HBD 3, PSA 164.48, QED 0.29
Compound (SMILES): Cc1cc(Nc2nn(C)c3ccccc23)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AAUMCZFDKJZISD-QGZVFWFLSA-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 = 10.83 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.58, ALogP 4.74, HBA 8, HBD 2, PSA 91.21, QED 0.44
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CC(O)COc2ccc(CNC(=O)N(Cc3ccc(F)cc3)C3CCNCC3)cc2)CC1
InChIKey: KYBMBFUFMLFRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 667.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 620.74, ALogP 4.76, HBA 6, HBD 3, PSA 94.14, QED 0.25
Compound (SMILES): COc1nc(NS(=O)(=O)c2c[nH]c(-c3ncccc3F)c2)nc(OC)c1OCCF
InChIKey: OXSOAJYKBWPKJZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at untagged human GPR17S stably expressed in CHO-K1 cells assessed as inhibition of MDL29,951/IBMX-induced cAMP reduction preincubated for 5 mins followed by forskolin addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 441.42, ALogP 2.17, HBA 8, HBD 2, PSA 128.32, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)C2CN(C)CCN2C)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: UEEAMNQREYLELP-OEPVSBQMSA-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) extracted from Escherichia coli BL21 (DE3) cells using RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 35 mins by FRET analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.58, ALogP 3.82, HBA 4, HBD 2, PSA 64.68, QED 0.63
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccn34)nc2N1Cc1ccccn1
InChIKey: UYIJMALINQJFMW-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.37, ALogP 2.72, HBA 6, HBD 0, PSA 72.62, QED 0.56
Compound (SMILES): COc1cc(CNCCO)nc(Nc2cccc(-c3ccc(-c4cccc(O)c4)cc3)c2C)n1
InChIKey: NHHHVHNFVPEMPL-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 22490 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.55, ALogP 4.66, HBA 7, HBD 4, PSA 99.53, QED 0.27
Compound (SMILES): COc1ccc(OC(=O)C(Cc2cn(-c3ccc(F)cc3)nn2)Cc2cn(CCC#N)c3ccccc23)cc1
InChIKey: USKHNRQRZIVFLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 523.57, ALogP 5.29, HBA 8, HBD 0, PSA 94.96, QED 0.18
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c(-c2c(CO)cccc2C(C)C)c(OC)c1
InChIKey: UIVORBTUQRGQHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.59, ALogP 6.93, HBA 3, HBD 2, PSA 49.69, QED 0.43
Compound (SMILES): CC1(N)CCN(c2cnc(Sc3ccnc(NC(=O)Nc4ccccc4Cl)c3Cl)c(N)n2)CC1
InChIKey: UBUSRLOXAAHPGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 1069 nM (pChEMBL 5.96999979019165)
Descriptors: MW 519.46, ALogP 4.87, HBA 8, HBD 4, PSA 135.08, QED 0.37
Compound (SMILES): CC(=O)N1CCc2c(n(CCCCCC(=O)NO)c3ccccc23)C1
InChIKey: FBMQMKDUITWAAH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 343.43, ALogP 2.61, HBA 4, HBD 2, PSA 74.57, QED 0.48
Compound (SMILES): O=C(Nc1cncc2ccccc12)c1cccc(-c2ccc(CN3CCOCC3)cc2)n1
InChIKey: XXQDMCPZFYQHCX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 251.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 424.5, ALogP 4.38, HBA 5, HBD 1, PSA 67.35, QED 0.51
Compound (SMILES): Nc1nc(OCc2cccc(Br)c2)c2nc[nH]c2n1
InChIKey: RJZKNIHWCFZRAS-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 640.3 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.15, ALogP 2.28, HBA 5, HBD 2, PSA 89.71, QED 0.77
Compound (SMILES): O=C(Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2)NS(=O)(=O)c1cccc(Br)n1
InChIKey: OURRINDAKLNRFS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.36, ALogP 4.42, HBA 6, HBD 2, PSA 131.3, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCC(=O)NO)c4)c3)cc2)no1
InChIKey: OSKVEUGVOCUJCM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.54, ALogP 4.56, HBA 9, HBD 4, PSA 156.43, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)O)n2-c2ccc(I)cc2)cc1
InChIKey: GHJOWMDSKSZWQR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 15980 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.34, ALogP 2.36, HBA 7, HBD 2, PSA 128.17, QED 0.38
Compound (SMILES): CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1
InChIKey: OPWGCVSCPKEDAN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at recombinant TRPA1 (unknown origin) expressed in T-REx-293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux by patch clamp assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.5, ALogP 3.31, HBA 6, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CN(C)C(=O)NC1CCN(C(=O)Cc2ccc3c(c2)OCO3)CC1
InChIKey: KTLKNNKIPWHNDN-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 = 64897 nM (pChEMBL 4.190000057220459)
Descriptors: MW 333.39, ALogP 1.22, HBA 4, HBD 1, PSA 71.11, QED 0.9
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5C(=O)CN4CCOCC4)nc3)n2)cn1
InChIKey: NAWALDCTEQISAL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 510.6, ALogP 2.21, HBA 9, HBD 0, PSA 92.51, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccc(-c6ccn(C(F)F)n6)cc5)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: SLESCPLCEZYAPM-DEOSSOPVSA-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 = 16.94 nM (pChEMBL 7.769999980926514)
Descriptors: MW 634.71, ALogP 5.87, HBA 10, HBD 1, PSA 107.53, QED 0.19
Compound (SMILES): Cc1cc(Br)ccc1CS(=O)(=O)Nc1ccc(N2C(=O)CC(=O)Nc3c2ccc2ccccc32)cc1
InChIKey: YBQQRENYIBROKX-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 564.46, ALogP 5.86, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2Cl)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: UQBOLKBTUZZWBP-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.96, ALogP 2.8, HBA 10, HBD 3, PSA 136.11, QED 0.37
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(C)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: OKEPVJUEZZXLQR-HXAHZIFLSA-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1719.99
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4oc(-c5ccccc5)c(-c5ccccc5)c34)s2)cc1Cl
InChIKey: CGKFQGWFMFNTAL-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 571.09, ALogP 8.17, HBA 8, HBD 2, PSA 105.83, QED 0.15
Compound (SMILES): Cn1cc(-c2cc3ncccc3c(-c3ccc(N4CC5CC(C4)N5Cc4ccc(F)nc4)nc3)n2)cn1
InChIKey: QWXUTYPPSZGJQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type RET (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 492.56, ALogP 4.09, HBA 8, HBD 0, PSA 75.86, QED 0.34
Compound (SMILES): C=C(c1ccc2c(c1)C1(CCc3ncccc31)C(=O)N=C2NC)C(F)(F)F
InChIKey: UCSXMCJWWDZDTF-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.36, ALogP 3.4, HBA 3, HBD 1, PSA 54.35, QED 0.84
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)s1
InChIKey: CRTLOGGIESVJPF-BDWKERMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (unknown origin) assessed as dissociation constant
Measurement: Kd = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 255.35, ALogP 3.36, HBA 4, HBD 0, PSA 50.82, QED 0.61
Compound (SMILES): COc1cc(-c2nc3c(c(Nc4ccc5nc(C)cc(N)c5c4)n2)CN(C(=O)OC(C)(C)C)C3)cc(OC)c1OC
InChIKey: IKLNOGUDYOQCGT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 558.64, ALogP 5.6, HBA 10, HBD 2, PSA 133.95, QED 0.31
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)N3CCC(Cl)CC3)cc2)ncc1Cl
InChIKey: BRTUTTWAVFHPCV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 514.42, ALogP 5.21, HBA 6, HBD 4, PSA 111.28, QED 0.34
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1CN1CCC(COc2cccc(C(=O)O)c2)CC1
InChIKey: AHZXLSQKPABYAN-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 503.43, ALogP 6.76, HBA 5, HBD 1, PSA 75.8, QED 0.37
Compound (SMILES): Cc1c(Br)cc(C(=O)NC2CCCCCC2)c(=O)n1CCCn1cc(CCC(=O)NCC(c2ccccc2)c2c(-c3ccccc3)[nH]c3ccccc23)nn1
InChIKey: ZVEAIVCGXWLSBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cell membrane incubated for 2 hrs
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 802.82, ALogP 8.08, HBA 7, HBD 3, PSA 126.7, QED 0.1
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(-c4cccnc4)c[nH]c3n1)CNCC2
InChIKey: WYFCXVOJNNWGCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.68, ALogP 4.41, HBA 9, HBD 4, PSA 137.16, QED 0.21
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(Cl)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: YYGSKPJHJBUMRI-SHQCIBLASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 485.96, ALogP 5.77, HBA 4, HBD 1, PSA 41.93, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](/C=C/C(N)=O)C[C@@H]1CCNC1=O)C2(C)C
InChIKey: SYJNFVAKNUNYGH-JGNPPPOASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6-his taggedSARS-Cov-2 3-CL protease using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 23.38 nM (pChEMBL 7.630000114440918)
Descriptors: MW 543.59, ALogP 0.62, HBA 5, HBD 4, PSA 150.7, QED 0.33
Compound (SMILES): CCc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1
InChIKey: WLXWJDHCGLSMCT-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 323.33, ALogP 2.75, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cl)c1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: JDJXOXDMIQQAEQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 391.81, ALogP 5.7, HBA 3, HBD 2, PSA 79.54, QED 0.47
Compound (SMILES): COc1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: HGRAYINXULXGBV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): COc1ccccc1C1C=C(Nc2cccc(S(N)(=O)=O)c2)C(=O)N1c1cccc(S(N)(=O)=O)c1
InChIKey: WULXDRYEZBYJPH-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 = 570.7 nM (pChEMBL 6.239999771118164)
Descriptors: MW 514.59, ALogP 2.07, HBA 7, HBD 3, PSA 161.89, QED 0.43
Compound (SMILES): COc1ccc(-c2sc(NC(=O)C(C)C)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: CLRBHDZZRLISEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 512.65, ALogP 3.52, HBA 8, HBD 3, PSA 135.72, QED 0.44
Compound (SMILES): CC(C)CN(c1nc(Cl)ncc1[N+](=O)[O-])C1CCS(=O)(=O)C1
InChIKey: NBOBFBDRDJMJIP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 22580 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.81, ALogP 1.69, HBA 7, HBD 0, PSA 106.3, QED 0.45
Compound (SMILES): COc1ccc2nc(-c3ccc4ncn(C)c4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c2c1
InChIKey: GTZOFQYNLGLQDV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.43, ALogP 4.55, HBA 7, HBD 0, PSA 71.17, QED 0.39
Compound (SMILES): Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: YNMATPXCMLEISI-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.57, ALogP 5.07, HBA 5, HBD 1, PSA 70.87, QED 0.47
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: FAOJBJMPYSZUSO-DVOMOZLQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 468.74, ALogP 2.88, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)nc1-c1c(C2CC2)nn(C)c1C
InChIKey: KCYPOPTWWOOOQX-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 459.6, ALogP 4.69, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): O=C(CCOCCOCCNC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1)NCCOCCOCCNc1ccccc1C(=O)N1CCC(N2CCC(Cc3ccc(S(=O)(=O)c4cccc(Cl)c4)cc3)CC2)CC1
InChIKey: DPHRHPMGWGUQNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-Scopolamine from human M2 receptor expressed in CHO cells assessed as inhibition constant measured for 120 mins by microplate beta scintillation counter
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1236.78
Compound (SMILES): O=C(NCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)c1ccc2nccn2c1
InChIKey: PNFXIWUICBAWJM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 595.68, ALogP 3.66, HBA 7, HBD 2, PSA 115.7, QED 0.24
Compound (SMILES): C#CC[C@H](NC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)c(O)c2OC(C)C)cc1
InChIKey: TZYSOLLWZSONKI-BHVANESWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in gyrase supercoiling preincubated for 15 mins followed by relaxed pBR322 plasmid addition and measured after 30 mins by ethidium bromide staining based analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 792.81, ALogP 6.27, HBA 9, HBD 7, PSA 236.05, QED 0.06
Compound (SMILES): Cn1cc(-c2cnc(C(=O)NCC(=O)O)c(O)c2)nn1
InChIKey: ZETNBJSOEHUTLO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 277.24, ALogP -0.6, HBA 7, HBD 3, PSA 130.23, QED 0.68
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)o2)c2c(C)nn(-c3ccc(F)cc3)c2n1
InChIKey: RZHBPFQLKRSJCL-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.42, ALogP 4.11, HBA 8, HBD 0, PSA 87.45, QED 0.45
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc2oc(=O)ccc2c1
InChIKey: HSULAFZEVXGYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 3.04, HBA 8, HBD 2, PSA 125.09, QED 0.36
Compound (SMILES): CN(C)CCN1CC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1=O
InChIKey: TYULBILHEBDFFP-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 453.93, ALogP 3.41, HBA 6, HBD 1, PSA 91.57, QED 0.59
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)C1=O
InChIKey: VIAFHEHSUQGMHC-PGMHBOJBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 421.5, ALogP 3.82, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CC1(c2cccs2)CNCCO1
InChIKey: DKJKEIWMNVALFF-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 = 20741 nM (pChEMBL 4.679999828338623)
Descriptors: MW 183.28, ALogP 1.58, HBA 3, HBD 1, PSA 21.26, QED 0.71
Compound (SMILES): c1ccn2c(-c3ccc4c(n3)N(C3CCNCC3)CCO4)cnc2c1
InChIKey: WSFIMKQMVJCGSV-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 335.41, ALogP 2.35, HBA 6, HBD 1, PSA 54.69, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1
InChIKey: QACOAZXXGLTZOM-LJQANCHMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 640.54, ALogP 6.95, HBA 8, HBD 1, PSA 112.57, QED 0.15
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4nc(OC(C)C)ncc34)sc2c1
InChIKey: MXARDRUCXJQMIB-UHFFFAOYSA-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 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 399.9, ALogP 5.66, HBA 6, HBD 0, PSA 57.13, QED 0.44
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1cc(F)c(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3[nH]c(C4CC4)nc3C)oc12
InChIKey: YLWYVYXGEKKOFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 559.61, ALogP 7.29, HBA 6, HBD 2, PSA 93.28, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: UBWRICPWPJUBQV-JOWZEWFMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 4220.02
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC(S(C)(=O)=O)C3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: VMEOVEVESPVSGN-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 717.73, ALogP 1.72, HBA 13, HBD 2, PSA 175.34, QED 0.27
Compound (SMILES): COc1ccc2c(c1OS(=O)(=O)c1c(F)c(F)cc(F)c1F)CN1CCc3cc4c(cc3C1C2)OCO4
InChIKey: SRHOYFDYBBHWSV-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase 1 (unknown origin)
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 537.49, ALogP 4.4, HBA 7, HBD 0, PSA 74.3, QED 0.28
Compound (SMILES): Nc1nc2cnc(C(=O)N3CCCC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2
InChIKey: QSAGBVUGZSNISY-HXUWFJFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 442.44, ALogP 4.63, HBA 5, HBD 1, PSA 81.34, QED 0.63
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N\c2c(C)nn(C(N)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HBCIXTCOTZHZRQ-OTQQHYQLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells at 20 uM incubated for 2 hrs in absence of light illumination by DAPI staining based assay
Measurement: IC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.02, ALogP 4.37, HBA 8, HBD 3, PSA 153.06, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2ccc3ccccc3c2)s1)C1CCS(=O)(=O)C1
InChIKey: DHHLYSQNWJSFRD-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 515.02, ALogP 5.11, HBA 8, HBD 0, PSA 106.3, QED 0.2
Compound (SMILES): O=C(NCCCN1CCOCC1)Nc1ccc(Oc2ccnc3[nH]cc(C(F)(F)F)c23)cc1
InChIKey: ITNLUDJWAAZLIR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.46, ALogP 4.22, HBA 5, HBD 3, PSA 91.51, QED 0.46
Compound (SMILES): OB1OCCc2ccc(NC(=S)Nc3ccc(C(F)(F)F)cc3)cc21
InChIKey: BXLAXHKTYIXLSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 366.17
Compound (SMILES): CC1(C)OC(=O)C(Cc2cn(-c3ccc(F)cc3)nn2)(Cc2cn(CCC#N)c3ccccc23)C(=O)O1
InChIKey: BQECDSGRQLBIFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of DHFR (unknown origin) using dihydro folic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 30 mins in presence of NADPH by absorbance based assay
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 501.52, ALogP 3.88, HBA 9, HBD 0, PSA 112.03, QED 0.28
Compound (SMILES): C=CP(=O)(Nc1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12)OCC
InChIKey: ZGKWDDFTGHOTFR-OHFQDIGNSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Reversible inhibition of recombinant Mycobacterium tuberculosis DprE1 extracted from Escherichia coli BL21(DE3) using FPR/GGPR as substrate incubated for 60 mins by resazurin dye based fluorescence plate reader analysis
Measurement: IC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 519.48, ALogP 5.19, HBA 8, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(Cl)c(-c3ccc4c(c3)C(C)(C)CNC4=O)n2)CC1
InChIKey: FBLSFVHUDWMDES-QAQDUYKDSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 458.01, ALogP 3.78, HBA 6, HBD 3, PSA 88.17, QED 0.55
Compound (SMILES): CN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: GFIRISFMEVSTRJ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 402.38, ALogP 3.53, HBA 5, HBD 1, PSA 81.34, QED 0.72
Compound (SMILES): CCCc1nc2ccccc2c(=O)[nH]1
InChIKey: MFAZKHYKVSPPIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TEV cleavable N-terminal His6-tagged TNKS2 SAM/catalytic domain (873 to 1162 residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells incubated for 20 hrs in presence of NAD+ by fluorescence based assay
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 188.23, ALogP 1.88, HBA 2, HBD 1, PSA 45.75, QED 0.78
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)cc1
InChIKey: HPVIVXQFEOYCEV-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 504.62, ALogP 3.84, HBA 6, HBD 4, PSA 142.86, QED 0.27
Compound (SMILES): COc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: NVGMQRZLKINFEC-SAABIXHNSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.52, ALogP 3.41, HBA 7, HBD 4, PSA 91.33, QED 0.59
Compound (SMILES): O=C1Cc2cc(-c3ccc4[nH]ncc4c3)ccc2CCN1c1ccccc1
InChIKey: YPHPRYSLHQQGJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1 assessed as inhibition constant in presence of ATP at >>Km concentration
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.43, ALogP 4.36, HBA 2, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): COc1ccc(COc2cc(C(N)=O)ccc2NC(=O)c2[nH]c(C)c(Cl)c2Cl)cc1
InChIKey: XPFUYVHPICXDBO-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.31, ALogP 4.57, HBA 4, HBD 3, PSA 106.44, QED 0.49
Compound (SMILES): Cn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(c3)CC4)ncc21
InChIKey: GTLZPXNDHUXTGX-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.55, ALogP 4.55, HBA 5, HBD 1, PSA 70.87, QED 0.49
Compound (SMILES): COC(=O)CNCc1cc(OC)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: MMWPZPYHBGVMMI-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 392.46, ALogP 3.47, HBA 7, HBD 2, PSA 85.37, QED 0.57
Compound (SMILES): COc1ncnc(C2CC2)c1-c1nc(C)c(F)c(N2CCOCC2c2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)n1
InChIKey: XNRHSSXLZFTPER-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1/UAF1 (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based synergy H1 microplate reader analysis
Measurement: IC50 = 380.7 nM (pChEMBL 6.420000076293945)
Descriptors: MW 597.62, ALogP 6.31, HBA 9, HBD 0, PSA 91.08, QED 0.23
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1
InChIKey: PEDICADDHJMWFT-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 = 7510 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3