lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(COc2cccc([C@](O)(C(=O)OCC3CCN(Cc4ccccc4)CC3)c3ccccc3)c2)cc1
InChIKey: WDKPUEPPLMNTGG-JUFRVMORSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 824.97, ALogP 5.95, HBA 10, HBD 6, PSA 173.45, QED 0.04
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1cccn1Cc1ccco1
InChIKey: VMWLBNUSQZOMGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.73, ALogP 4.01, HBA 3, HBD 0, PSA 35.14, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWTOWBOMDHKCDB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 754.24, ALogP 6.72, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1cccn1Cc1ccc(F)cc1
InChIKey: INOHHWVNGKMKOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.36, ALogP 3.31, HBA 3, HBD 2, PSA 54.26, QED 0.76
Compound (SMILES): O=C(Cn1nc(-c2ccccc2)c(-c2ccccc2)nc1=O)Nc1cccc(Cl)c1
InChIKey: RHVMTCMWMCPGJY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 using (7-Methoxycoumarin-4-acetyl-[Asn670, Leu671]-Amyloid beta/A4 precursor protein 770 fragments 667-676- (2, 4-dinitrophenyl) Lys-Arg-Arg amide trifluoroacetate salt as substrate incubated for 2 hrs by FRET-based analysis
Measurement: IC50 = 1438 nM (pChEMBL 5.840000152587891)
Descriptors: MW 416.87, ALogP 4.26, HBA 5, HBD 1, PSA 76.88, QED 0.53
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1SCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: YKSMDIUBRWDDEV-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 586.69, ALogP 2.22, HBA 13, HBD 4, PSA 168.44, QED 0.19
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-DCDZALELSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at mouse KOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 117.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(F)c(c1)OC/C=C\CN2
InChIKey: BDHBQDNRGYSHLX-ARJAWSKDSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) expressed in HEK293 cells by MCE assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 357.39, ALogP 2.86, HBA 6, HBD 3, PSA 88.17, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: XOCKWBJNBUYYAL-SZIFGRNDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1/2 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 588.14, ALogP 4.92, HBA 8, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-rat amylin from rat AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 0.449 nM (pChEMBL 9.350000381469727)
Descriptors: MW 3984.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Displacement of K-4 tracer from wild type BLK in HEK293T cells expressing NanoLuc preincubated for 3 hrs followed by tracer addition and measured after 1 hr by NanoBRET analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.38, ALogP 1.16, HBA 7, HBD 1, PSA 99.16, QED 0.91
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3815 nM (pChEMBL 5.420000076293945)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(F)c1
InChIKey: SGTYXHKJFHGFDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: HHDDBQCFKUYHIS-HKBQPEDESA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human SIRT3 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 10 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 597.87, ALogP 8.41, HBA 5, HBD 4, PSA 99.69, QED 0.08
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: RLIAVHUKOUDZDN-FFAYTRQJSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 373.46, ALogP 2.57, HBA 5, HBD 1, PSA 92.83, QED 0.84
Compound (SMILES): C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: OPHDFABOUWVUBL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) by LanthaScreen assay
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 316.37, ALogP 0.94, HBA 7, HBD 1, PSA 99.16, QED 0.85
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SIBLSPCSUDHAGB-FGVWYHQHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.48, ALogP 3.1, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2cc(OCC(=O)NCCOCP(C)(C)=O)ccc21
InChIKey: DXVNYGRCASBPNU-UHFFFAOYSA-O
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.01, ALogP 2.02, HBA 9, HBD 3, PSA 154.34, QED 0.16
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of C-terminal 10-His tagged human recombinant hepsin (Arg45 to Leu417 residues) using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Binding affinity to equine BChE in phosphate buffer at pH 8 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to IL-15 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Inhibition of human P2Y4R stably expressed in UTP-stimulated HEK293 cells incubated for 0.5 hrs by IP3 production assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43151
Assay: Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 1937.17
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: HQDFMNJNVUENSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WOIDFGUEVKUZBC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from monoclonal MOR (unknown origin) expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 483.7, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Inhibition of human AMPK using HMRSAMSGLHLVKRR as substrate in presence of ATP
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: FAOHPZQSKWYCLB-BWVMMWDHSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1811.11
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-LAPVVZJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 0.123 nM (pChEMBL 9.90999984741211)
Descriptors: MW 1219.42
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: DIAUOBBDSSHRHF-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 4.87, HBA 10, HBD 1, PSA 121.24, QED 0.35
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: MNYFYJPPTJLAMF-DRRXZNNHSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Inhibition of C-terminal human galectin-4 by competitive fluorescence polarization assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 505.41, ALogP 2.84, HBA 11, HBD 3, PSA 122.75, QED 0.46
Compound (SMILES): O=C(CCCCc1ccc2c(n1)NCCC2)NCC(NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: QGOXLUXYLLZODC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 493.39, ALogP 3.46, HBA 5, HBD 4, PSA 120.42, QED 0.38
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: LRZJDNUNCFXTOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 93.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.49, ALogP 0.76, HBA 6, HBD 2, PSA 144.07, QED 0.6
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(F)cc21
InChIKey: LJPOSFHRBZRBMV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.8, ALogP 3.94, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: QXJUTFDGJCERQX-FMVQCECXSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1819.13
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3COC3)CC2)c2ccccc12
InChIKey: RPDOPYXHPFECBW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) using Z-D-Arg-Gly-Arg-pNA.2HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.52, ALogP 2.28, HBA 9, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
InChIKey: VUDSCOCEYOZLJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in ATP hydrolysis by AMP-Glo assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZEZRGKDGUQHUAS-YQQFOEJGSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 2029.36
Compound (SMILES): Cc1nc2ccc(-c3ccncc3)nn2c1-c1cccc(OC(F)(F)F)c1
InChIKey: YSMNHYFBBOMUFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Binding affinity to biotinylated super-streptavidin biosensor immobilised Haspin (unknown origin) assessed as dissociation constant by biolayer interferometry
Measurement: Kd = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 370.33, ALogP 4.67, HBA 5, HBD 0, PSA 52.31, QED 0.53
Compound (SMILES): CCC(=O)Nc1ccc(CNc2nc(NC3CCOCC3)nc3c(C(C)C)cnn23)cc1
InChIKey: BJNLYPVJPNQSND-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 160.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 437.55, ALogP 3.8, HBA 8, HBD 3, PSA 105.47, QED 0.49
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): O/N=C/CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: TZHDABLSSVGCNR-CPNJWEJPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of TRPV1 (unknown origin)
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 292.34, ALogP 4.4, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCc4n[nH]c5cc(F)ccc45)CC[C@@H]32)N1
InChIKey: IYWYHDLOCSDKEQ-UWJYYQICSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.48, ALogP 3.26, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5 (unknown origin)
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CHIP (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNE7
Assay: Inhibition of GST-tagged human CHIP expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human PBMCs assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-JIMVDJGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWTOWBOMDHKCDB-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 754.24, ALogP 6.72, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-DCDZALELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at mouse MOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 185.2 nM (pChEMBL 6.730000019073486)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: XOCKWBJNBUYYAL-SZIFGRNDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.14, ALogP 4.92, HBA 8, HBD 2, PSA 114.16, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: MKFKEVRSEYIPRD-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 50.05 nM (pChEMBL 7.300000190734863)
Descriptors: MW 3984.46
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1Cl
InChIKey: KDUPLHIWRBQFEC-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 338.19, ALogP 3.42, HBA 2, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): CCC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: RPAWNGSOLGHNNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Displacement of K-10 tracer from wild type BTK in HEK293T cells expressing NanoLuc preincubated for 3 hrs followed by tracer addition and measured after 1 hr by NanoBRET analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.38, ALogP 1.16, HBA 7, HBD 1, PSA 99.16, QED 0.91
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C#N)cn1
InChIKey: GGTPTLANFCGFPU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 445.55, ALogP 1.35, HBA 9, HBD 2, PSA 137.03, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3oc2=O)c(F)c1
InChIKey: SGTYXHKJFHGFDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.34, ALogP 1.83, HBA 5, HBD 2, PSA 119.47, QED 0.69
Compound (SMILES): C=CC(=O)N1CC(Oc2nn(C(C)(C)C)c3ncnc(N)c23)C1
InChIKey: OPHDFABOUWVUBL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of MEK5 (unknown origin) by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 0.94, HBA 7, HBD 1, PSA 99.16, QED 0.85
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Ribosomal protein S6 kinase alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK32
Assay: Inhibition of human RSK4 assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2C(F)(F)F)cn1
InChIKey: KSGRHPFFOUUFPR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: CDK2/Cyclin E1 HERE Enzyme Activity Assay: CDK2/Cyclin E1 enzyme activity assays utilize full-length human CDK2 co-expressed as N-terminal GST-tagged protein with FLAG-Cyclin E1 in a baculovirus expression system (Cama Product Number 04-165). Assays are conducted in white 384-well polystyrene plates in a final reaction volume of 8 μL. CDK2/Cyclin E1 (0.25 nM) is incubated with compounds (40 nL serially diluted in DMSO) in the presence of ATP (50 μM or 1 mM) and 50 nM ULight-labeled eIF4E-binding protein 1 (THR37/46) peptide (PerkinElmer) in assay buffer (containing 50 mM HEPES pH 7.5, 1 mM EGTA, 10 mM MgCl2, 2 mM DTT, 0.05 mg/ml BSA, and 0.01% Tween 20) for 60 minutes at room temperature. The reactions are stopped by the addition of EDTA and Europium-labeled anti-phospho-4E-BP1 antibody (PerkinElmer), for a final concentration of 15 mM and 1.5 nM, respectively. HTRF signals are read after 1 hour at room temperature on a PHERAstar FS plate reader (BMG Labtech). Data is analyzed with IDBS XLFit and GraphPad Prism 5.0 software using a three or four parameter dose response curve to determine IC50 for each compound.
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 462.5, ALogP 1.97, HBA 8, HBD 2, PSA 113.24, QED 0.67
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Binding affinity to human FAP assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Inhibition of human P2Y6R stably expressed in UDP-stimulated HEK293 cells incubated for 0.5 hrs by IP3 production assay
Measurement: IC50 = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1937.17
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of human MARK3 using ATPKKLNRTLSVA as substrate in presence of ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2n1
InChIKey: DLTFWMDUGAOHIZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.32, ALogP 2.48, HBA 6, HBD 2, PSA 93.57, QED 0.55
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](NC(=O)CCNC(=N)N)CN2C1=O
InChIKey: KLOVFBFHFHKKJQ-LAPVVZJTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1219.42
Compound (SMILES): COc1cnc2c(-c3nc4ccc5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: DIAUOBBDSSHRHF-MRXNPFEDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 514.57, ALogP 4.87, HBA 10, HBD 1, PSA 121.24, QED 0.35
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ncccc21)NC[C@H](NC(=O)c1ccccc1Cl)C(=O)O
InChIKey: GLAPOVNKDGONRS-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 417.81, ALogP 0.38, HBA 6, HBD 4, PSA 146.18, QED 0.44
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3csc(O)n3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1Sc1ccc(Cl)c(Cl)c1
InChIKey: MNYFYJPPTJLAMF-DRRXZNNHSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Inhibition of human galectin-7 by competitive fluorescence polarization assay
Measurement: Kd = 92700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 505.41, ALogP 2.84, HBA 11, HBD 3, PSA 122.75, QED 0.46
Compound (SMILES): Cn1cc2c(n1)c(=O)n(-c1cccnc1C1CC1)c1cc(Cl)c(F)cc21
InChIKey: LJPOSFHRBZRBMV-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.8, ALogP 3.94, HBA 5, HBD 0, PSA 52.71, QED 0.54
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(N2CCN(C3COC3)CC2)c2ccccc12
InChIKey: RPDOPYXHPFECBW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) using PyroGlu-Phe-Lys-pNA.HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.52, ALogP 2.28, HBA 9, HBD 1, PSA 102.4, QED 0.5
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1cccc(N)c1
InChIKey: VUDSCOCEYOZLJD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) assessed as reduction in 2'3'-cGAMP hydrolysis by AMP-Glo assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 282.35, ALogP 1.67, HBA 6, HBD 1, PSA 72.34, QED 0.74
Compound (SMILES): Cl.O=C(/C=C/c1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WLFWKBMOMGVGSW-KJZQOGBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Partial agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 21.11 nM (pChEMBL 7.679999828338623)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(COC)(COC)CC1.Cl.Cl
InChIKey: DDQCHXLIWNXUOS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.53, ALogP 2.94, HBA 5, HBD 1, PSA 42.96, QED 0.65
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCCN(C)CC5)ccn4)c3)cc21
InChIKey: GYGIXVNDVQQAPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin)
Measurement: IC50 = 208.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 470.58, ALogP 3.99, HBA 8, HBD 1, PSA 92.07, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)CCCC(=O)Nc2sc(C)c(C)c2C(N)=O)c(C(N)=O)c1C
InChIKey: VDNAKRUIARBLPX-UHFFFAOYSA-N
Target: Stress-induced-phosphoprotein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P31948
Assay: Inhibition of GST-tagged human HOP expressed in Escherichia coli BL21 (DE3) using NH2-EDASRMEEVD-COOH peptide as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by Alpha Screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 2.99, HBA 6, HBD 4, PSA 144.38, QED 0.5
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(N3CCOCC3)nn2)c2ncn(C)c2n1
InChIKey: GXELZXDURVDKHP-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMCs assessed as reduction in IL-2 induced STAT5 phosphorylation preincubated for 30 mins followed by IIL-2 addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.47, ALogP 2.71, HBA 11, HBD 1, PSA 126.9, QED 0.49
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCNC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2
InChIKey: AASNMPBNCSJNJG-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 717.88, ALogP 2.65, HBA 7, HBD 6, PSA 152.93, QED 0.12
Compound (SMILES): O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: MECQLAALMULTBL-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 700.88, ALogP 2.93, HBA 8, HBD 5, PSA 150.13, QED 0.14
Compound (SMILES): CC[N+]1=C(/C=C/C=C2/N(CCCCCC(=O)NC34CC5CC(CC(NCC(=O)N6Cc7cc(F)c(F)cc7C6)(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: HHRFPSRSBZRZAM-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 974.21, ALogP 7.65, HBA 9, HBD 3, PSA 179.26, QED 0.08
Compound (SMILES): COc1cc(F)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c(Cl)c1
InChIKey: OQDKBZBKHWYBSI-LBPRGKRZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.83, ALogP 0.53, HBA 7, HBD 4, PSA 155.41, QED 0.38
Compound (SMILES): CN(C(=O)CCc1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: AUCKSFQTSWLDTP-JIMVDJGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 19.17 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): O=C(Cn1c(=O)[nH]c2ccccc21)NC[C@H](NC(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIKey: NOWPZZTUHQEXDJ-ZDUSSCGKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 451.27, ALogP 1.64, HBA 5, HBD 4, PSA 133.29, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIKey: BWTOWBOMDHKCDB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of PARP5a (unknown origin)
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 754.24, ALogP 6.72, HBA 10, HBD 2, PSA 152.29, QED 0.16
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QRWXYMDYBFXIBT-DCDZALELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 1687 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.56, ALogP 2.96, HBA 5, HBD 2, PSA 74.94, QED 0.71