lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc(NC(=O)c2ncc[nH]2)c(-c2nc([C@H]3CCCN(S(C)(=O)=O)C3)cs2)c1
InChIKey: WMMHOXRQKHFRAB-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 518.67, ALogP 2.86, HBA 8, HBD 2, PSA 120.52, QED 0.45
Compound (SMILES): CO[C@@H]1[C@@H](C)[C@@H](OC)/C=C/C=C/CCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: NEMOPOKMUVPNPN-JJMZVKDLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 642.79, ALogP 2.42, HBA 9, HBD 4, PSA 155.53, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1
InChIKey: VWXCWAOPUQQBGO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 455.52, ALogP 2.95, HBA 8, HBD 3, PSA 140.2, QED 0.39
Compound (SMILES): O=C(Nc1cnccn1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: LKLZGYHYWGYWFP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.23, ALogP 4.07, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4CCOCC4)CC3)cn2)c1=O
InChIKey: NPKCMPAPESRTID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant C-terminal polyhistidine tagged BTK (1 to 659 residues)-mediated synthetic peptide substrate phosphorylation expressed in baculovirus-infected insect cells
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 678.84, ALogP 3.97, HBA 11, HBD 2, PSA 120.99, QED 0.3
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCN3C[C@@H]4C[C@H]3CN4)c2c(=O)n1-c1ccccc1
InChIKey: BQRJASMHJZHEMH-KJOQGJGQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 543.64, ALogP 2.37, HBA 10, HBD 2, PSA 128.99, QED 0.37
Compound (SMILES): O=S(=O)(CCc1ccccc1)c1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: CUFXDPKWUBCCPK-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 1591 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.43, ALogP 4.24, HBA 5, HBD 0, PSA 59.92, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NELQGRLEZRXAES-GQTYUAJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1885.26
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(C#N)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KOSAXZGWLWCFJE-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 455.56, ALogP 5.58, HBA 5, HBD 1, PSA 86.45, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cccc([C@]34OC[C@](OC)(O3)[C@@H](O)[C@H](O)[C@H]4O)c2)cc1
InChIKey: MLZFALOQUWECAD-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.44, ALogP 1.31, HBA 7, HBD 3, PSA 97.61, QED 0.67
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc(OC)c(OC)c2)c2c(n[nH]c2C)O3)cc1
InChIKey: VRHSTDZQYCZEGE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 445.48, ALogP 4.56, HBA 8, HBD 2, PSA 103.41, QED 0.39
Compound (SMILES): CCCCc1cc(OC2CCN(CCS(=O)(=O)NC(C)(C)C)CC2)c2ncccc2c1
InChIKey: IVQAEXPSYGMKTP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.65, ALogP 4.14, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccc(Cl)cc3)sc2c1)c1ccccc1C(=O)N1CCCC1
InChIKey: ZRXCMNYOWWCGIL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Antagonist activity at HA tagged GPR35a (unknown origin) expressed in human U2OS cells co-expressing GFP-fused beta arrestin-2 assessed as inhibition of zaprinast induced effect
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 508.07, ALogP 6.73, HBA 5, HBD 1, PSA 62.3, QED 0.29
Compound (SMILES): O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: XQUKEAYUAYTIBV-LPHOPBHVSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.49, ALogP 2.98, HBA 6, HBD 3, PSA 97.5, QED 0.51
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cccc3F)n2-c2ccc(F)c(Cl)c2)cc1OC
InChIKey: KMVFKKSWUDYTDB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.98, ALogP 7.02, HBA 6, HBD 0, PSA 39.52, QED 0.23
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(Cl)cc1
InChIKey: MOJGAGNVJSAJLH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 300.79, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): CC(C)c1nc(NC(=O)c2ccc(F)c(Cl)c2)cs1
InChIKey: PLLNORIAWNTXIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.77, ALogP 4.31, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3Br)ccc12
InChIKey: UPYDTRMWIMLIRN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.2, ALogP 4.31, HBA 4, HBD 0, PSA 63.23, QED 0.64
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCc4ccc(C(=O)O)cc4)ccc32)cc(C)c1Cl
InChIKey: MURNSIIRTWLJOD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)CSSC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: NSQLIUXCMFBZME-FJSCZRTOSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 3080.5
Compound (SMILES): O=C(Nc1ccccc1)c1nc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: MFJCXKKXMNOKEZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 40490 nM (pChEMBL 4.389999866485596)
Descriptors: MW 427.29, ALogP 5.16, HBA 7, HBD 1, PSA 98.02, QED 0.45
Compound (SMILES): Cc1ccc(N2C(=O)C3CN(C)C4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIKey: HETICUKJHJRLDA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylcholine as substrate preincubated for 15 mins followed by substrate addition measured every minute by spectrophotometric analysis
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 374.4, ALogP 1.86, HBA 5, HBD 0, PSA 74.76, QED 0.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(N)=O)C(C)C)C(C)C
InChIKey: IIVGHLHRJKEVOV-DOWNHESGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 4130.01
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CF)cc1
InChIKey: SKAOFVQEMVZHFP-YDALLXLXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 306.34, ALogP 0.55, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(-c3ccc(Cl)s3)cc(C(C)C)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: HTEODOOZCLPUPS-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 4511 nM (pChEMBL 5.349999904632568)
Descriptors: MW 453.01, ALogP 6.25, HBA 5, HBD 2, PSA 87.72, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccc(CN4CCCC4)cc3)nn2)cc1
InChIKey: MTAWGBVDXCFYOF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC substrate by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.45, ALogP 2.71, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ncnc2[nH]nc(O)c12)c1cccc(Cl)c1Cl
InChIKey: PGRGKRXPFYRQPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.18, ALogP 2.17, HBA 6, HBD 3, PSA 120.86, QED 0.66
Compound (SMILES): Cc1ccc(-c2cc3c(N[C@@H](Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: UYKRLVOVLULTHW-LJQANCHMSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 425.45, ALogP 4.83, HBA 5, HBD 3, PSA 95.34, QED 0.38
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(F)cc3Cl)c3ccccc23)CC1
InChIKey: RXJGRJOBTSNDIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 421.93, ALogP 3.42, HBA 5, HBD 0, PSA 45.55, QED 0.65
Compound (SMILES): CCCCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: GTKCZEOXEJZSPY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 501.74, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cc(C)ccc4F)ccc2C)C3)ccc1C
InChIKey: NREDNKATDOVOQF-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 579.64, ALogP 6.24, HBA 6, HBD 3, PSA 119.56, QED 0.22
Compound (SMILES): Cc1cc(NC2CCN(CCCCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: BGWVIRKHCVANHG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 598.84, ALogP 3.8, HBA 11, HBD 5, PSA 145.15, QED 0.14
Compound (SMILES): CCCc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCOC)cc3)n2)n1CC
InChIKey: WFEFIZVUPISKQK-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 2.98, HBA 8, HBD 2, PSA 111.03, QED 0.44
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc(O)cc23)CC1
InChIKey: HOWZVHCODBAEKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 464.39, ALogP 3.09, HBA 6, HBD 1, PSA 65.78, QED 0.64
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])s1)C(=O)O
InChIKey: YEPPHAQTFJVTKS-GXRJOMEUSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 324.25, ALogP 0.72, HBA 7, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): Cl.Oc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1F
InChIKey: BRQREWHRZWXEGU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 327.44, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): N#Cc1cccc(CCNCc2ccc3ccc(N)nc3c2)c1
InChIKey: PMHJBVAMEJKTDF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 302.38, ALogP 3.02, HBA 4, HBD 2, PSA 74.73, QED 0.71
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: VNRBPTJGTNIRAK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 510.6, ALogP 3.66, HBA 8, HBD 2, PSA 105.28, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)c1cnn(C(CC2CCOCC2)C(=O)Nc2ncc(F)s2)c1
InChIKey: DSXYFRHBEHZZQH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.55, ALogP 3.05, HBA 8, HBD 1, PSA 103.18, QED 0.73
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: QSEJKZDQJMVJPH-RJGXRXQPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 451.62, ALogP 2.96, HBA 6, HBD 0, PSA 53.32, QED 0.72
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(C(F)(F)F)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: MVNAIETUKOEUSJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 468.43, ALogP 5.96, HBA 5, HBD 0, PSA 74.37, QED 0.27
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)SCCCc1ccccc1
InChIKey: LAYHGXIWNHYDPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 650.66, ALogP 7.22, HBA 4, HBD 1, PSA 100.48, QED 0.12
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3Br)cc2)c1OC
InChIKey: PHZOZOQGSJZDIC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 16520 nM (pChEMBL 4.78000020980835)
Descriptors: MW 514.32, ALogP 6.24, HBA 5, HBD 1, PSA 64.63, QED 0.41
Compound (SMILES): CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)C(=O)C12C
InChIKey: BHRBGXCAWJHIPT-JJIBRWJFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured at 1 min interval by fluorimetric method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 575.7, ALogP 5.7, HBA 8, HBD 4, PSA 133.16, QED 0.2
Compound (SMILES): O=S(=O)(Nc1nc(Cl)cs1)c1cc(Cl)c(NC[C@H]2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: GBHRQRRRPLTXEK-GOSISDBHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using Phenacetin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.44, ALogP 5.39, HBA 6, HBD 3, PSA 83.12, QED 0.38
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc[nH]2)cc(OC)c1OC
InChIKey: JUMHSINXXFBTJT-VOTSOKGWSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.31, ALogP 2.94, HBA 4, HBD 1, PSA 60.55, QED 0.66
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(C=O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IYWXUSILGIBAQW-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c1
InChIKey: JLVNYYOIHIEBOT-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.3, ALogP 2.4, HBA 6, HBD 1, PSA 107.77, QED 0.49
Compound (SMILES): CO/N=C(/C(=O)OC)c1ccccc1COc1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: IZMPNVMWEYTSFQ-WNAAXNPUSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 439.9, ALogP 5.02, HBA 6, HBD 0, PSA 66.35, QED 0.27
Compound (SMILES): CC(C)n1nc(-c2cc(C3CC3)on2)c(C(N)=O)c1N
InChIKey: CWBLCWNHXXXENY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET V804M mutant using peptide substrate KKKVSRSGLYRSPS MPENLNRPR in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.31, ALogP 1.68, HBA 6, HBD 2, PSA 112.96, QED 0.88
Compound (SMILES): COC(=O)C1=C(Nc2ccc3cn[nH]c3c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: JUBOQGWKSJHMMJ-APSNUPSMSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.38, ALogP 2.88, HBA 7, HBD 3, PSA 121.99, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)S1
InChIKey: GFSPDDYTMIXVMJ-MFOYZWKCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 4.15, HBA 4, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](CO)[C@H]2O)cc1F
InChIKey: LRDZBOUBXUSVDU-FUSRNSPPSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Competitive inhibition of rabbit muscle glycogen phosphorylase b using glucose-1-phosphate as substrate in presence of constant concentrations of glycogen and AMP
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 306.25, ALogP -3.1, HBA 8, HBD 5, PSA 145.01, QED 0.4
Compound (SMILES): CCN(Cc1cccs1)C(=O)C(C)Oc1ccc(C)cc1
InChIKey: GFHZQLLTXCWZJP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.43, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): COCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: PBTGGQJQYAZQLT-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 428.6, ALogP 5.42, HBA 6, HBD 1, PSA 71.2, QED 0.32
Compound (SMILES): CSc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: XNYOTZHBHJIMBV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.36, ALogP 3.6, HBA 4, HBD 1, PSA 45.98, QED 0.57
Compound (SMILES): CCc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: UZLCQAXOQKFVGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 46800 nM (pChEMBL 4.329999923706055)
Descriptors: MW 318.36, ALogP 1.31, HBA 6, HBD 3, PSA 126.65, QED 0.67
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2cccnc21)NCc1ccccn1
InChIKey: HMYJNQKCQFDTEW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 99820 nM (pChEMBL 4)
Descriptors: MW 342.4, ALogP 3.41, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1C
InChIKey: MMBGEEFHVUPPGL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 332.81, ALogP 4.38, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): CCc1nnc2c(Nc3cccc(CNC(=O)OC(C)(C)C)c3)nc3ccccc3n12
InChIKey: JIRHHQMJYYCLKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 4.61, HBA 7, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC2CCN(C(=O)c3nc4c(C(N)=O)cccc4[nH]3)CC2)CC1
InChIKey: LDXDJEHVEREBOO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.57, ALogP 2.26, HBA 6, HBD 3, PSA 133.65, QED 0.63
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNC1CCOCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: RKAMQPGAELEERO-SXOMAYOGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 448.66, ALogP 4.02, HBA 5, HBD 2, PSA 49.42, QED 0.57
Compound (SMILES): Fc1ccc2sc3c(c2c1)CCN(Cc1cncc2ccccc12)C3
InChIKey: DXTANTBLYQDQCL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 389.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.45, ALogP 5.15, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): Cc1cccc(Oc2ccc(N3C[C@@H](C(F)(F)F)C[C@H]3CC(=O)O)cc2)c1C
InChIKey: MFAOIXIELVAOPT-RDJZCZTQSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.41, ALogP 5.33, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O=C(NC1CCCCCC1)c1c2c(nn(Cc3ccc(F)cc3)c1=O)-c1ccccc1C2
InChIKey: PWOHMPGXNNRQRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 431.51, ALogP 4.45, HBA 4, HBD 1, PSA 63.99, QED 0.49
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: IDTOXCSJPHTASJ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length GST-tagged PDE1B (unknown origin) assessed as decrease in FAM-cAMP hydrolysis preincubated for 5 mins followed by FAM-cAMP addition measured after 30 mins by IMAP assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470, ALogP 3.59, HBA 8, HBD 0, PSA 64.66, QED 0.46
Compound (SMILES): CC(=O)OCCCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: GENBTVYGHPDLOA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His6-SUMO-tagged SIRT2 catalytic domain (43 to 356 residues) deacetylase activity expressed in Escherichia coli using alpha-tubulin-acetylLys40 peptide as substrate after 45 mins in presence of NAD+ by pNCA/GDH-based microplate spectrophotometric analysis
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 280.71, ALogP 2.89, HBA 5, HBD 0, PSA 65.22, QED 0.62
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)s1
InChIKey: CNMZBRSKGUEPMP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using substrate S-2238 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 511.99, ALogP 3.97, HBA 6, HBD 0, PSA 79.39, QED 0.52
Compound (SMILES): Nc1nccn2c([C@@H]3CCC[C@H](c4noc(=O)[nH]4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: AZKCDBIMIYDADE-DLBZAZTESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 564.53, ALogP 4.76, HBA 9, HBD 3, PSA 157.09, QED 0.28
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1c(N)nnc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: QBWNJYLTWMVCJV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as reduction in peak inward current by ionworks quattro electrophysiology assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 525.95, ALogP 5.14, HBA 8, HBD 2, PSA 133.23, QED 0.31
Compound (SMILES): CC1CN(C(=O)c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CC(C)N1
InChIKey: VIRGBRQFVJELSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain using coumarin and fluorescein-labeled ser/thr19 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki > 4520 nM (pChEMBL 5.34499979019165)
Descriptors: MW 425.92, ALogP 3.45, HBA 6, HBD 3, PSA 98.83, QED 0.59
Compound (SMILES): COCC1CC1c1c(Cl)c2c(Cl)cc(C(N)=O)nc2n1C1CCCNC1
InChIKey: VNPQQGXWMYSECL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.31, ALogP 3.12, HBA 5, HBD 2, PSA 82.17, QED 0.81
Compound (SMILES): CN(CCO)c1nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: ZZVSEQGRJBFYNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 500, ALogP 4.4, HBA 7, HBD 2, PSA 87.3, QED 0.35
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIKey: GSTFNVSLEKQBPH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.52, ALogP 4.89, HBA 4, HBD 1, PSA 78.72, QED 0.5
Compound (SMILES): O=C(O)COc1ccc2ccn(CCCOc3ccc(Cl)cc3)c2c1
InChIKey: SUQSBBNONUZHRP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 12870 nM (pChEMBL 4.889999866485596)
Descriptors: MW 359.81, ALogP 4.23, HBA 4, HBD 1, PSA 60.69, QED 0.61
Compound (SMILES): CC1=C(C)CN(c2nc3c(Cn4nc(C(=O)O)cc4C)cc(Cl)cc3s2)CC1
InChIKey: GRCNTZCXEHSCRZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as inhibition of prostaglandin-E2-induced increase in intracellular calcium level preincubated for 60 secs followed by prostaglandin-E2 addition measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 416.93, ALogP 4.75, HBA 6, HBD 1, PSA 71.25, QED 0.62
Compound (SMILES): C[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIKey: FXHVFSHZRDKMCE-LBPRGKRZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.45, ALogP 0.98, HBA 11, HBD 1, PSA 125.69, QED 0.53
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)CC1(C)C(=O)NO
InChIKey: QPQMPMXEVJZAML-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 516.62, ALogP 1.96, HBA 7, HBD 2, PSA 129.14, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cccnc4)c3)OCCCCOc3ccccc3C(=O)N2)CC1
InChIKey: JVAZQSFMIWMAON-DEOSSOPVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 997 nM (pChEMBL 6)
Descriptors: MW 496.57, ALogP 3.81, HBA 6, HBD 2, PSA 113.34, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccc(Cl)cc3)nn3cc(Cl)ccc23)n1
InChIKey: ZHJUUXGYOKLYRD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.25, ALogP 4.99, HBA 4, HBD 1, PSA 67.49, QED 0.53
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIKey: HYPFCLOTXYNWMW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 522.97, ALogP 3.81, HBA 8, HBD 3, PSA 134.88, QED 0.25
Compound (SMILES): N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2F)[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: WBRWZHFWROBDAS-DMZJWBPISA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Displacement of [3H]-LY459477 from recombinant human mGlu3 receptor expressed in HEK cell membranes after 90 mins by liquid scintillation counting
Measurement: Ki = 5.79 nM (pChEMBL 8.239999771118164)
Descriptors: MW 322.29, ALogP 0.06, HBA 4, HBD 4, PSA 129.72, QED 0.62
Compound (SMILES): Cn1c(C(=O)Nc2ccccc2)cc2sc(F)cc21
InChIKey: VAZXFLOFHAZSHX-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.32, ALogP 3.63, HBA 3, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1
InChIKey: GLFWXRNYTLOVNM-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 491.57, ALogP 2.84, HBA 10, HBD 3, PSA 118.59, QED 0.2
Compound (SMILES): CC[C@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)ccc1C#N
InChIKey: GGLBMZQGKMGJKM-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 458.44, ALogP 3.79, HBA 7, HBD 1, PSA 109.54, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OKRPACVWROOJJX-AIZAZPTRSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1331.59
Compound (SMILES): O=C(O)/C=C/c1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: KLSNMCSZCBTHHL-KGVSQERTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.45, ALogP 5.31, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): N#Cc1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: VRUCBVXDXLOWNF-XUZZJYLKSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 587, ALogP 4.97, HBA 8, HBD 3, PSA 137.39, QED 0.37
Compound (SMILES): CCOC(=O)/C=C/c1cc(O)c(O)cc1-c1cc2ccccc2o1
InChIKey: XGEZOVPKJUKONH-BQYQJAHWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.33, ALogP 4.09, HBA 5, HBD 2, PSA 79.9, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](/C=C/C#N)CCc1ccccc1
InChIKey: YNOMGHNFKJUBLS-CSPIVVFSSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of recombinant Plasmodium falciparum falcipain-2 expressed in Escherichia coli M15(pREP4) using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.55, ALogP 4.43, HBA 6, HBD 2, PSA 134.36, QED 0.26
Compound (SMILES): Cc1c(Cc2cccc(C(=O)O)n2)c2ccccc2n1-c1cnn(C)c1
InChIKey: KPTPZEKFHHGKJL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.39, ALogP 3.36, HBA 5, HBD 1, PSA 72.94, QED 0.61
Compound (SMILES): N#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UKEIFJKFCFJJOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 333.44, ALogP 3.86, HBA 3, HBD 1, PSA 57.82, QED 0.93
Compound (SMILES): Nc1ccc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc1
InChIKey: HHOMYPVGQXHCJJ-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 288.24, ALogP 0.33, HBA 5, HBD 5, PSA 146.87, QED 0.37
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIKey: WMFNNWNGJNMASB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 520.97, ALogP 3.43, HBA 6, HBD 3, PSA 122.99, QED 0.43
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1[nH]ncc1CC2
InChIKey: OZBXZZPJORHVLB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.36, ALogP 2.06, HBA 4, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): O=C1CCCC(=O)C1C(=O)COc1ccccc1Cl
InChIKey: IHQQGFRMWADCQW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM109 using HPPA as substrate after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 280.71, ALogP 2.23, HBA 4, HBD 0, PSA 60.44, QED 0.79