lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2F)cc1
InChIKey: ILLWLWJTNFHQRA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 343.77, ALogP 2.77, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3ccc(C(=O)O)o3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: HKIVCPFWGABZSS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 609.51, ALogP 7.66, HBA 6, HBD 3, PSA 122.38, QED 0.15
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnc6ncccc65)cc4Cl)C3)ncc(Cl)c12
InChIKey: RPLIFPNYAMSMJY-GFCCVEGCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 509.36, ALogP 3.85, HBA 9, HBD 2, PSA 127.99, QED 0.37
Compound (SMILES): CC1(C)SCc2ccccc2CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F
InChIKey: SJMSNVHMGWRVFZ-HIFPYCRASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting method
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 749.96, ALogP 2.9, HBA 9, HBD 7, PSA 199.95, QED 0.19
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: OWGHHMRDEDYUBL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.46, ALogP 4.68, HBA 1, HBD 0, PSA 7.12, QED 0.62
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 = 3.981 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by patch clamp assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 888 nM (pChEMBL 6.050000190734863)
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: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 1814.26
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-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Displacement of biotinylated fibronectin from recombinant human integrin alpha5beta1 dark incubated for 3 hrs by solid-phase receptor binding assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
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 ALK L1196M mutant 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 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 286.34, ALogP 4.37, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/COc3cc4ccccc4cc3C(=O)N2)CC1
InChIKey: CXLLDJUTVUHIOR-CRTIWDKESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 1 nM (pChEMBL 9)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]mazindol binding to recombinant human NET 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 = 70 nM (pChEMBL 7.159999847412109)
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: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 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): 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 = 500 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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
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: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
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 HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 288.36, ALogP 0.32, HBA 7, HBD 2, PSA 74.67, QED 0.82
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 human DYRK1A
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 228.25, ALogP 2.22, HBA 3, HBD 2, PSA 58.14, QED 0.71
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 human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.63, ALogP 4.22, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): c1ccc(CN(CCC2CC3OC(Cc4ccccc43)O2)Cc2ccccc2)cc1
InChIKey: MCTZVYOLHUTPMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
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: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 561.48, ALogP 8.24, HBA 5, HBD 0, PSA 36.28, QED 0.21
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.61, ALogP 4.82, HBA 7, HBD 0, PSA 65.55, QED 0.35
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: Displacement of [3H]NMS from human muscarinic acetylcholine receptor M2 expressed in CHOK9 cells after 3 hrs by liquid scintillation counting assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 627.79, ALogP 4.27, HBA 7, HBD 3, PSA 128.67, QED 0.23
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1
InChIKey: KFJNQHUVTVCSPY-VHEBQXMUSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
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: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 510.59, ALogP 7.76, HBA 4, HBD 3, PSA 96.89, QED 0.21
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 human GPR84 expressed in CHO cells assessed as beta-arrestin recruitment after 90 mins by beta-galactosidase complementation 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): 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 = 8.128 nM (pChEMBL 8.09000015258789)
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 CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.94, ALogP 3.62, HBA 5, HBD 3, PSA 104.73, QED 0.5
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: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human HDAC4 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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B 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 = 825 nM (pChEMBL 6.079999923706055)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Cy3B-labeled ligand binding to recombinant human ERG expressed in HEK293 cells by fluorescence polarization method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 285.27, ALogP 3.17, HBA 3, HBD 2, PSA 63.93, QED 0.91
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE using acetylthiocholine 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): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCSCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: AQMFOKWCFVBZJQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 527.62, ALogP 5.42, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): O=S(=O)(NCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(Cl)c1
InChIKey: QSXMGLLVLGBRNL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.39, ALogP 4.54, HBA 3, HBD 2, PSA 65.2, QED 0.58
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 329.42, ALogP 4.3, HBA 3, HBD 1, PSA 30.49, QED 0.82
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: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
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 = 950 nM (pChEMBL 6.019999980926514)
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: In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to â¿¿10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 78.9 nM (pChEMBL 7.099999904632568)
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: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3421.82
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3Cl)cc1C(C)=O)C2.[Br-]
InChIKey: DMFFIHLWSWDUGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Inhibition of TNKS1 (unknown origin) expressed in HEK293 cells co-expressing TCF/LEF luciferase plasmid assessed as reduction in wnt3a ligand-induced Wnt-dependent increase in beta-catenin preincubated for 1 hr followed by wnt3a ligand stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
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: Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell membranes assessed as inhibition of CP55940-induced [35S]GTPgammaS binding preincubated for 1 hr followed by CP55940 addition and subsequent incubation with [35S]GTPgammaS measured after 30 mins by scintillation spectrometry
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
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: KDM5 Enzyme Assay: Full length KDM5A enzyme was expressed and purified inhouse. Biotin-H3K4me3 peptide was purchased from New England Biolabs. HTRF reagents (containing Eu-labeled H3K4me1-2 antibody, and streptavidin-XL665) were purchased from Cis-Bio International. Plates were read on an Envision multi-label plate reader (Perkin Elmer).The HTRF assay mixture contained 2 nM full length KDM5A enzyme, 100 nM H3K4Me3 peptide substrate, 1 uM 2-OG, 100 uM Fe2+, 500 uM ascorbate. 50 mM HEPES pH 7.0 buffer, 0.01% Triton-X 100, 2 mM DTT, 0.25% DMSO at a final volume of 10 uL.The enzyme reaction was carried out at room temperature in black Proxiplate 384-Plus plate (Corning. Costar) within 30 minutes, in the presence of varying concentration of a test compound. At the end of enzyme reaction, 5 uL of 1 mM EDTA were added to quench the reaction and then the detection reagents (5 uL) were added to give final concentrations of 0.5 nM Eu-labeled H3K4me1-2 antibody, and 50 nM streptavidin-XL665. The plates were incubated at room temperature for 60 minutes and then read in the Envision plate reader. The readouts were transformed into % inhibition, and IC50 value of a test compounds was generated by using four parameters curve fitting (Model 205 in XLFIT5, iDBS).
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
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 L858R mutant 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 = 46.5 nM (pChEMBL 7.329999923706055)
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 NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human GFP-fused ERbeta LBD (259 to 498 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1616.92
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 recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 497.48, ALogP 3.48, HBA 8, HBD 2, PSA 110.67, QED 0.43
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) D835Y mutant expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 117.1 nM (pChEMBL 6.929999828338623)
Descriptors: MW 339.38, ALogP 2.64, HBA 6, HBD 2, PSA 90.98, QED 0.72
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3cncc(F)c3)nn1)CCC2
InChIKey: OJYZCOONAYUXGK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.38, ALogP 0.96, HBA 7, HBD 1, PSA 108.39, QED 0.77
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC4(CC3)CNC(=O)O4)cc2)[C@@H](N(C)C)C1
InChIKey: QWNVXJNNZSGENC-NOZRDPDXSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.6, ALogP 3.74, HBA 5, HBD 1, PSA 48.05, QED 0.73
Compound (SMILES): N#Cc1cccc(N2C[C@H](c3ccc(F)cc3)OC2=O)c1
InChIKey: GLHDVCUPLYHHFV-OAHLLOKOSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920R3
Assay: Displacement of [3H]T-3364366 from D5D in rat liver microsomal membrane preincubated for 15 mins followed by radioligand addition measured after 150 mins by TopCount microscintillation counting assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 282.27, ALogP 3.4, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NCCCC)c(=O)c2c(Cl)cccc21
InChIKey: OMVKYMFQOWWKGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.89, ALogP 2.92, HBA 5, HBD 1, PSA 73.1, QED 0.68
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: AKMXJPBORPRBLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 617.63, ALogP 3.56, HBA 13, HBD 1, PSA 194.68, QED 0.16
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3F)c12
InChIKey: HSRMVVAUYIFGOM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): c1ccc2c(-c3c[nH]c4cnccc34)ccnc2c1
InChIKey: KQFQQKCOYREPGI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): O=C(NC(CO)CO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1OC2
InChIKey: IAZPINVHBCKMPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 579.58, ALogP 4.23, HBA 8, HBD 5, PSA 136.99, QED 0.21
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: AGXGSLCFPQNJHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human PLB-985 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 323.36, ALogP 4.31, HBA 5, HBD 1, PSA 74.49, QED 0.61
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(N)=O)s1
InChIKey: SLWLOCBCOHDDDJ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using LPC as substrate. 5 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 1 μg/mL or 3 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.5, 500 mM NaCl, 5 mM KCl, 10 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 10 μL. the reaction is started by the addition of 10 μL of 150 μM LPC (palmitoyl 16:0) diluted in the same buffer as described above and the mixture is incubated at 37° C. for 30 min. The reaction is terminated and choline quantified by the addition of a 25 μL of a mixture containing 0.6 U/mL of choline oxidase, 0.6 U/mL of peroxydase, 1.8 mM TOOS, 1.2 mM amino-antipyrine, 20 mM EGTA (stop-developer solution) diluted in the buffer described above. Luminescence is read on the Envision after an incubation of 30 min at room temperature (Excitation 555 nm, excitation light=70%).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 556.69, ALogP 4.17, HBA 8, HBD 1, PSA 113.9, QED 0.37
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc2c(c1)COCO2
InChIKey: FPIWAZRSHFEOJB-LMKMVOKYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.322 nM (pChEMBL 9.489999771118164)
Descriptors: MW 511.5, ALogP 5.31, HBA 6, HBD 1, PSA 74.61, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: LQDVRJVSNWFSRK-INIZCTEOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) phosphorylation expressed in HEK293 cells by ELISA
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 516.65, ALogP 2.76, HBA 8, HBD 2, PSA 120.52, QED 0.52
Compound (SMILES): COc1ccc2c(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)ccnc2c1
InChIKey: PQSUBHPSDPGUOS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 471.57, ALogP 3.71, HBA 7, HBD 3, PSA 98.41, QED 0.38
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: IUPMHWHSXMGAAF-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 573.74, ALogP 6.12, HBA 9, HBD 1, PSA 108.21, QED 0.25
Compound (SMILES): CCCCCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: GQJJJDCHUVVIMA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.58, ALogP 4.54, HBA 7, HBD 2, PSA 71.54, QED 0.52
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)Nc1cccnc1
InChIKey: JPSXTHSLBVFYRK-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.57, ALogP 4.62, HBA 4, HBD 1, PSA 48.47, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(C(=O)CCCCCCC(=O)NO)CC4)cn3)nc2n1C1CCCC1
InChIKey: GSYCCFZNJMBJAS-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 605.74, ALogP 3.88, HBA 10, HBD 3, PSA 148.82, QED 0.16
Compound (SMILES): NS(=O)(=O)Oc1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1F
InChIKey: TXPGZAVTQIRPOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate and NAD+ after 20 mins by HPLC based radio-detection method
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 429.4, ALogP 3.35, HBA 6, HBD 2, PSA 106.69, QED 0.61
Compound (SMILES): Cl.NCc1ccnc(C(F)(F)F)c1
InChIKey: BDDKPNSDKMBCNT-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 176.14, ALogP 1.56, HBA 2, HBD 1, PSA 38.91, QED 0.7