lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)Nc1ccc2ccn(-c3ccccc3Cl)c2c1)NCCCN[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: SNPVMYPKFZRONU-HSZRJFAPSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by substrate addition in presence of [3H-Me]SAM by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 600.13, ALogP 4.44, HBA 7, HBD 5, PSA 132, QED 0.15
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCN[C@@H]2CCO)c2cc(-c3ccccc3)sc12
InChIKey: WDHIFVVCVCTFQQ-SJORKVTESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 396.52, ALogP 2.98, HBA 6, HBD 4, PSA 100.27, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](NCC(=O)O)CC1
InChIKey: UPOHPTDDNIQADZ-WGSAOQKQSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 457.53, ALogP 4.63, HBA 7, HBD 3, PSA 115.29, QED 0.37
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cnn(C[C@@H](C)O)c34)c(C)cn2)c1
InChIKey: LDZDGXRDBZXTCD-OAHLLOKOSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.45, ALogP 4.37, HBA 6, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): CCCCN(C)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: WGAJDNFRQOWUQD-OKILXGFUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 365.5, ALogP 2.23, HBA 5, HBD 1, PSA 82.19, QED 0.78
Compound (SMILES): CCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CO)NC(C)=O)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)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)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJOSOKXINHGJAI-AZRYPHGGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1814.26
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(F)c(F)c1
InChIKey: LYJZDVDOCQJVTL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 509.92, ALogP 6.99, HBA 4, HBD 1, PSA 59.91, QED 0.25
Compound (SMILES): CCN(CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CCOCCOCCNC(=O)c1cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)cc(OCc2cn(CCCCN3C[C@@H]4C[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N4)nn2)c1
InChIKey: KXLRYMPSHOVNJE-CQQZRMNVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to alphaVbeta3 in human EPC in presence of MnCl2 measured after 30 mins by crystal violet staining based cell adhesion assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1788.97
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cn[nH]c4)ccc23)cc1
InChIKey: NSTGGISRIQKDJO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.34, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CCN3CC(C)OC(C)C3)c2)ccc1S(N)(=O)=O
InChIKey: RQTMQHGUBWWJDZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 607.65, ALogP 4.81, HBA 7, HBD 2, PSA 120.19, QED 0.36
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc4ccccc4cc3C(=O)N2)CC1
InChIKey: CXLLDJUTVUHIOR-CRTIWDKESA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 501.97, ALogP 4.33, HBA 5, HBD 2, PSA 100.45, QED 0.51
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cncc(C#N)c2)C3)ccc2c1COC2=O
InChIKey: OMUJSEKWXVIZOY-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): CCN(CC)c1ccc2c(c1)oc(=O)c1c3c(ccc12)C(=O)C=CC3=O
InChIKey: MIGJHXODTMVLAA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.37, ALogP 3.73, HBA 5, HBD 0, PSA 67.59, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: UUNZFDPGHIFDOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc([125I])cc2)CC2CC[C@H]1N2C
InChIKey: SIIICDNNMDMWCI-NKSKFNLDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]mazindol binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3ccccc3)cc2C)ncn1
InChIKey: JRCHCJQIOAYJIC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 365.46, ALogP 4.43, HBA 5, HBD 3, PSA 71.1, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2cccnc2)cc1
InChIKey: WNLCPKGSLCCXOI-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 in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)nc(CO)c2c(=O)[nH]1
InChIKey: YNYLXMWTWNMPIW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 448.41, ALogP 2.11, HBA 8, HBD 3, PSA 121.33, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1Sc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: PISUJWDTMDZQPJ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 339.2, ALogP 4.72, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): Oc1ccc(CCC2CCCCN2Cc2ccc(Cl)o2)cc1
InChIKey: DVMJIVWXYKKJDL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.83, ALogP 4.63, HBA 3, HBD 1, PSA 36.61, QED 0.87
Compound (SMILES): Cn1ccnc1-c1cc(-c2cccc3ccccc23)nn1C
InChIKey: XSRAXIUIAKZFGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.35, ALogP 3.64, HBA 4, HBD 0, PSA 35.64, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: NYPHNXBBMJRKSX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 381.48, ALogP 2.63, HBA 5, HBD 0, PSA 45.25, QED 0.77
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1cccc(Cl)c1
InChIKey: NQTWLZVDCRVFCR-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 300.79, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=c1ccc2ccc(OCCN3CCN(Cc4ccc(Br)cc4)CC3)cc2o1
InChIKey: ZZINRNYYMBDOTN-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 443.34, ALogP 3.75, HBA 5, HBD 0, PSA 45.92, QED 0.54
Compound (SMILES): COc1cc(NC2=NCC3(CN4CCC3CC4)N2)ncn1
InChIKey: JWLSNESQFPBZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.36, ALogP 0.32, HBA 7, HBD 2, PSA 74.67, QED 0.82
Compound (SMILES): C[C@H](CCC(=O)N1CCCC1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JWFCDGLPKVNFEN-XFHNMMOESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as increase in cAMP accumulation after 30 mins by TR-FRET assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.69, ALogP 5.02, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): Clc1cccc(-c2ccnc3[nH]c(-c4cnco4)cc23)c1
InChIKey: GOFMFEYRTOZHIN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.73, ALogP 4.54, HBA 3, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)C(F)(F)F)n(-c2cnn(O)c2)c1
InChIKey: CROIGVNVOXOGEU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.27, ALogP 2.89, HBA 6, HBD 1, PSA 77.12, QED 0.58
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)cn3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: GPYFHTOHAHTGAG-MOFZMDFASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 542.49, ALogP 2.9, HBA 7, HBD 1, PSA 118.04, QED 0.48
Compound (SMILES): CC1CCc2c(sc3nc(-c4ccc(O)cc4)[nH]c(=O)c23)C1
InChIKey: TZWSGFZJLUMAJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 312.39, ALogP 3.48, HBA 4, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(CO)nccc12
InChIKey: OYJUPQUBVKLDQY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 228.25, ALogP 2.22, HBA 3, HBD 2, PSA 58.14, QED 0.71
Compound (SMILES): Cn1ncc2c(NS(=O)(=O)c3cccc(Cl)c3Cl)ccnc21
InChIKey: VPRZIBYCXBFLKU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.22, ALogP 3.08, HBA 5, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1
InChIKey: RNCZZMGNHILWLR-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotinylated Bim peptide binding to His-tagged Bcl-2 (unknown origin) preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 = 3830 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.3, ALogP 3.87, HBA 6, HBD 2, PSA 109.88, QED 0.44
Compound (SMILES): Clc1cccc2[nH]cc(Cc3c[nH]c4cccc(Cl)c34)c12
InChIKey: LJSVQGYTADUMSQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 315.2, ALogP 5.55, HBA 0, HBD 2, PSA 31.58, QED 0.49
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNCc1cccnc1
InChIKey: SKGLJORAKHJXMQ-FENCIZKFSA-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 = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccccc3NS(C)(=O)=O)c2C(N)=O)C(C)(C)O1
InChIKey: NVEJOBFLXKNKQG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 451.57, ALogP 3.06, HBA 6, HBD 3, PSA 127.59, QED 0.64
Compound (SMILES): c1ccc(CN(CCC2CC3OC(Cc4ccccc43)O2)Cc2ccccc2)cc1
InChIKey: MCTZVYOLHUTPMI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.53, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GTTVPRVXWNXVCF-SVALDQNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3407.71
Compound (SMILES): COc1cc(-n2c(SCc3c(F)cccc3Cl)nc3c2C(c2ccc(Cl)c(OC)c2)CCC3)ccc1F
InChIKey: XBRMCQWJFWZPMG-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 561.48, ALogP 8.24, HBA 5, HBD 0, PSA 36.28, QED 0.21
Compound (SMILES): [O-][S+](Cc1cccs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: MUVXPRHGDURMFX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of re-uptake of [3H]-dopamine at human DAT expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 1 min by liquid scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.35, ALogP 6.09, HBA 2, HBD 0, PSA 23.06, QED 0.49
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(Br)cc4Cl)cc3)c2)cc1
InChIKey: FOVKVHAIGLVLBH-MBALSZOMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant TCPTP (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 883.24, ALogP 9.98, HBA 10, HBD 1, PSA 143.53, QED 0.08
Compound (SMILES): Nc1ncc2n1CC(Cc1cccc3c1OCO3)CC2
InChIKey: GXMMFNNBTMLUSG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G401 cells assessed as reduction in H3K27 methylation measured after 48 hrs by ELISA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2, HBA 5, HBD 1, PSA 62.3, QED 0.91
Compound (SMILES): CCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: MSCGNHYLPWEZPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 474.61, ALogP 4.82, HBA 7, HBD 0, PSA 65.55, QED 0.35
Compound (SMILES): CNCCN(C)Cc1ccc(-c2cccc(OC(F)(F)F)c2)o1.Cl
InChIKey: SPKIAFHKYUOCHF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H4 peptide as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.33, ALogP 3.5, HBA 4, HBD 1, PSA 37.64, QED 0.84
Compound (SMILES): [3H]CC([3H])C(=O)NCCNC(=O)CCc1cn(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)cn1
InChIKey: SADFFAQSWHTWLL-RVQWGROCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic acetylcholine receptor M2 expressed in live adherent CHOK9 cells after 2 hrs by liquid scintillation counting assay
Measurement: Kd = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CCCc1nc2cc(-c3cccc(O)c3)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VDXYIPDBTPOIBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.55, ALogP 6.77, HBA 4, HBD 2, PSA 75.35, QED 0.28
Compound (SMILES): Cn1c2c(c(=O)[nH]c1=O)C(c1ccccc1)C1=C(COC1=O)N2
InChIKey: LDRPHFMYAJCBFM-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.3, ALogP 0.44, HBA 6, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: KFJNQHUVTVCSPY-VHEBQXMUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 483.61, ALogP 4.09, HBA 4, HBD 2, PSA 92.5, QED 0.3
Compound (SMILES): CCCc1ccccc1Oc1ccc(-c2ccc(OC)c(C(=O)O)c2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: UKSHAFQHHFCSFG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 510.59, ALogP 7.76, HBA 4, HBD 3, PSA 96.89, QED 0.21
Compound (SMILES): O=P(O)(O)[C@@H](O)c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1
InChIKey: IGHZTZPXVIDPBE-HXUWFJFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.67, ALogP 6.21, HBA 2, HBD 3, PSA 77.76, QED 0.3
Compound (SMILES): Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21
InChIKey: POEXERAQSHGAMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 260.34, ALogP 4.25, HBA 1, HBD 1, PSA 20.72, QED 0.56
Compound (SMILES): COC(=O)C1=C(Nc2ccc3ncccc3c2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: QUZLAFQJJLYMAY-WQRHYEAKSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 412.41, ALogP 3.55, HBA 7, HBD 2, PSA 106.2, QED 0.3
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1SCCCN(C)C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BPXSIAKSXJXXPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 524.73, ALogP 4.35, HBA 6, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): Fc1ccc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)cc1Cl
InChIKey: LQHGLEHALIXLBR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.8, ALogP 6.74, HBA 4, HBD 3, PSA 61.87, QED 0.27
Compound (SMILES): OCc1nsc(-c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)(C(F)(F)F)CC3)nn2)n1
InChIKey: ZOEWLHQWLATJPA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 489.45, ALogP 4.61, HBA 7, HBD 1, PSA 75.03, QED 0.54
Compound (SMILES): C[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: BCCLLEGQIPOMJZ-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 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.52, ALogP 5.01, HBA 5, HBD 1, PSA 61.97, QED 0.52
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccncc4Cl)C3)c(N)c2c1C
InChIKey: UOFOOYDDUPYZTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 388.88, ALogP 2.56, HBA 7, HBD 2, PSA 97.03, QED 0.72
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2(C)CCOCC2)c1O
InChIKey: YSMSSNSFOBSYDY-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 428.94, ALogP 3.62, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): CN(C/C=C/c1ccc(C#N)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: LKQKPVBWKBAYNN-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 304.39, ALogP 3.64, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LCTCEVLNIRAIKH-IOQDMCFNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 963.11, ALogP -1.61, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): CN(C)c1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1
InChIKey: KKMDVAKOVBBMGZ-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.27, ALogP 4.01, HBA 4, HBD 3, PSA 81.67, QED 0.26
Compound (SMILES): O=c1c(/C=N/c2cc(F)ccc2O)coc2ccc(Br)cc12
InChIKey: WDEFANDSVYZZDA-FBCYGCLPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate pretreated for 15 mins followed by substrate addition after 20 mins by Amplex red reagent based fluorimetric method
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.15, ALogP 4.15, HBA 4, HBD 1, PSA 62.8, QED 0.7
Compound (SMILES): CC(C)(N)c1nc(-c2cccc(OC(F)(F)F)c2)c[nH]1
InChIKey: MQMPNWRRTZKHSB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 285.27, ALogP 3.17, HBA 3, HBD 2, PSA 63.93, QED 0.91
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(=O)N[C@@H](CCCCN)C(=O)N(CCC(N)=O)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)Cc3ccccc3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: YTRFXKVYDHVLNZ-PIIAZFBGSA-O
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Antagonist activity at FPR2 in human peripheral blood polymorphonuclear neutrophils assessed as inhibition of WKYMVM-peptide induced ROS production preincubated for 5 mins followed WKYMVM-peptide stimulation by isoluminol/HRP-based chemiluminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1600.1
Compound (SMILES): CCC(=O)O/N=C(\C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: DYSICABQDKIFIT-FNYALGGQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Competitive inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 1 min for 30 mins by Dixon plot method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 585.83, ALogP 7.5, HBA 7, HBD 0, PSA 91.26, QED 0.14
Compound (SMILES): Cc1ccsc1CNc1ncc(-c2ccc(CN(C)C)cc2)c2nncn12
InChIKey: UOVYGTACJQKAOE-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 378.51, ALogP 3.83, HBA 7, HBD 1, PSA 58.35, QED 0.55
Compound (SMILES): c1cc2c(C3CCNCC3)c[nH]c2cc1Nc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIKey: SZYRVOWDSLCVPK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 413.57, ALogP 5.33, HBA 3, HBD 5, PSA 67.67, QED 0.31
Compound (SMILES): O=C1Nc2cc(Cl)c(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1ccc[nH]1
InChIKey: OHFLZUVHILZXKS-SIBGDRKGSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 407.86, ALogP 3.62, HBA 3, HBD 4, PSA 94.22, QED 0.49
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCSCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: AQMFOKWCFVBZJQ-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 527.62, ALogP 5.42, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ncc(Br)cn4)C5)cn3)n2)s1
InChIKey: AMIMAZLNPMKJPH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of 4alphaPDD-induced activation pretreated for 5 mins followed by 4alphaPDD stimulation measured for 5 mins by FLIPR assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 583.54, ALogP 5.07, HBA 10, HBD 1, PSA 100.03, QED 0.35
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: QSXMGLLVLGBRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
Compound (SMILES): N#CCN1CCC(n2c(=O)cnc3cnc4cc(F)c(-c5ccc(N)nc5)cc4c32)CC1
InChIKey: NRKSRPWVKJUJIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 429.46, ALogP 2.89, HBA 8, HBD 1, PSA 113.72, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)/C=C/c2ccccc2)CC[C@]314
InChIKey: MMXZLJQAKBEUQW-UJWBDNNLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 566.65, ALogP 4.22, HBA 6, HBD 1, PSA 92.45, QED 0.45
Compound (SMILES): COc1ccccc1C(C)NCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: BRNLRHAIBWKROT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 329.42, ALogP 4.3, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccccc1Nc1ncc2cc(C(=O)N(C)C)n(C3CCCC3)c2n1
InChIKey: WDNPBGHSZPCIJD-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): Cc1oc([C@H]2[C@H](c3cccc(Cl)c3F)[C@]3(C(=O)Nc4cc(Cl)ccc43)C3(CCCCC3)N2C)nc1C(=O)O
InChIKey: HXDRUAKPXCZJIL-QHLUZPDOSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 558.44, ALogP 6.49, HBA 5, HBD 2, PSA 95.67, QED 0.38
Compound (SMILES): Cc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)C3CCCC3)CC2)CC1
InChIKey: FPHJSGKRUFPBFZ-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.61, ALogP 3.58, HBA 5, HBD 0, PSA 44.09, QED 0.75
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccon3)ccc12
InChIKey: IAJAWXPAFQZEHK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 525.51, ALogP 6.39, HBA 6, HBD 1, PSA 94.32, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: VJRFOUKQHQGCPF-YGCYTJROSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 3421.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2.[Br-]
InChIKey: DMFFIHLWSWDUGK-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1915 nM (pChEMBL 5.71999979019165)
Descriptors: MW 450.94, ALogP 4.49, HBA 4, HBD 0, PSA 56.48, QED 0.39
Compound (SMILES): COCCN(C)C(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: HNICLLKYKSKWPF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.41, ALogP 2.13, HBA 8, HBD 1, PSA 97.54, QED 0.55
Compound (SMILES): CC1(COc2ccc(OC(F)(F)F)cc2)CCn2cc([N+](=O)[O-])nc2O1
InChIKey: PAYUNELULSPXRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch clamp method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 373.29, ALogP 3.31, HBA 7, HBD 0, PSA 88.65, QED 0.59
Compound (SMILES): Nc1ccc(-n2nc3c(N)nc(-c4ccccc4)cn3c2=O)cc1
InChIKey: OIAHGLYBPUNPED-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 318.34, ALogP 1.71, HBA 7, HBD 2, PSA 104.23, QED 0.55
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C(F)(F)F)nc2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: FYBAZEDXQYCNPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 667.42, ALogP 7.48, HBA 7, HBD 1, PSA 103.18, QED 0.15
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(n3cc(Br)cn3)C2)[nH]n1
InChIKey: JFPBFPWCRUXYRC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.24, ALogP 2.58, HBA 4, HBD 1, PSA 66.81, QED 0.92
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn(C)c4ccccc34)nc(C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: COHKKDKHQGIOMH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 513.65, ALogP 4.82, HBA 8, HBD 2, PSA 87.55, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\CCn3c2nc2cc(NCCCN(C)C)c(F)cc2c3=O)cc1OC
InChIKey: BATNSXHOXMHTAJ-SFQUDFHCSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.53, ALogP 3.86, HBA 7, HBD 1, PSA 68.62, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UBDHJEXXHMTARH-DRVSFAKCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant human GFP-fused ERalpha LBD (301 to 553 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 1616.92
Compound (SMILES): O=S(=O)(c1ccc(O)cc1O)N1Cc2ccc(NC3CCN(CC(O)CO)CC3)cc2C1
InChIKey: DYIWTVOQUHVIHZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 463.56, ALogP 1.03, HBA 8, HBD 5, PSA 133.57, QED 0.41
Compound (SMILES): CN(C)[C@H]1CN([C@@H]2CCc3cccc(F)c32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: XAWMNFFOVCNWGF-PTUXOGIPSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.51, ALogP 4.33, HBA 3, HBD 0, PSA 11.41, QED 0.67
Compound (SMILES): Nc1nccn2c(CN3CCOCC3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIKey: KHNBPRSEWMKWQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 497.48, ALogP 3.48, HBA 8, HBD 2, PSA 110.67, QED 0.43
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2ncnc(Nc3cccc(C)c3)n2)c1
InChIKey: OAOOXDDVWWZKSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.44, ALogP 2.58, HBA 7, HBD 3, PSA 108.9, QED 0.61
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc[nH]3)nc3sc(C)cc23)C1=O
InChIKey: OLYSWOGQRMCQBQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 135.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 339.38, ALogP 2.64, HBA 6, HBD 2, PSA 90.98, QED 0.72