lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)OCC(C)(C)C)cc2C2(CCCCC2)C1(C)C
InChIKey: DCKSHOASDSPSRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21463
Assay: Antagonist activity at TSHR in rat FRTL-5 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 386.54, ALogP 5.63, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cccnc2)c1C
InChIKey: SWHPJXQYRIMRHY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.52, ALogP 4.7, HBA 6, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): CCc1nn(CC)c(C2CCN(C[C@H]3CN(CC4(C(=O)O)CCCC4)C[C@@H]3c3cccc(F)c3)CC2)c1CC
InChIKey: PCCHYTAFAXFIAW-LBNVMWSVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) assessed as L-ornithine formation by Rapidfire mass spectrometric analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 538.75, ALogP 5.71, HBA 5, HBD 1, PSA 61.6, QED 0.42
Compound (SMILES): COc1ccc2c(c1)c(C=O)cn2CCCCN(C)Cc1cccc(O)c1
InChIKey: UBVBOQTYOMMSGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATCI and BTCI as substrate preincubated for 5 mins followed by substrate addition and measured after 3 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 42050 nM (pChEMBL 4.380000114440918)
Descriptors: MW 366.46, ALogP 4.08, HBA 5, HBD 1, PSA 54.7, QED 0.46
Compound (SMILES): CCc1nc2ccccc2n1-c1nncc(Nc2ccc(OC(F)F)cc2)n1
InChIKey: YFDKFZKYXFTQFJ-UHFFFAOYSA-N
Target: Polycomb complex protein BMI-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35226
Assay: Inhibition of BMI1 (unknown origin) by ELISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 382.37, ALogP 4.12, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): Cc1ccc2c(=O)[nH]c(-c3ccc(C4(O)CC4)cc3)cn12
InChIKey: UIPJAQKAZCQVPU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 280.33, ALogP 2.58, HBA 3, HBD 2, PSA 57.5, QED 0.76
Compound (SMILES): CN(C)CC(O)COc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Cl)s2)cc1
InChIKey: LHNDWXTVINOWDI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 500.43, ALogP 3.94, HBA 9, HBD 2, PSA 100.47, QED 0.46
Compound (SMILES): CCOc1ccc(-n2cc(C#N)c3ncnc(N4CCN(CCc5ccccc5)CC4)c32)cc1
InChIKey: BADFKFONVFWGKS-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 452.56, ALogP 4.06, HBA 7, HBD 0, PSA 70.21, QED 0.42
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC4CN5)c4cnc(-c5cc(O)cc(Cl)c5C5CC5)c(F)c4n3)C[C@@]([2H])(F)CN12
InChIKey: UIVPVMFQHOTOOG-XJLDODEZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of human KRAS G12D mutant in human AGS cells assessed as reduction in phosphorylated ERK level incubated for 3 hrs
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 583.08, ALogP 4.96, HBA 8, HBD 2, PSA 86.64, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JBZVOILHVRMEAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 490.2 nM (pChEMBL 6.309999942779541)
Descriptors: MW 478.62, ALogP 3.71, HBA 5, HBD 3, PSA 104.53, QED 0.43
Compound (SMILES): CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl
InChIKey: DGYXXVVLRDGURB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 assessed as dissociation constant
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 649.63, ALogP 5.91, HBA 7, HBD 3, PSA 125.17, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(C(=O)O)c3ccccc32)cc1
InChIKey: HJGAYAWJPIKYFJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.45, ALogP 4.55, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: JWGRCCZBVPOGTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.47, ALogP 3.94, HBA 6, HBD 0, PSA 42.43, QED 0.66
Compound (SMILES): CN1CCC[C@@H](c2cn(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc23)C1
InChIKey: NCHXPUWCNFDAKF-OAHLLOKOSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of GST-tagged TTBK1 (1 to 421) (unknown origin) using DNA Topoisomerase 2-alpha-Thr1342 as substrate incubated for 15 mins followed by ATP addition and further incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.49, ALogP 2.33, HBA 7, HBD 2, PSA 93.09, QED 0.65
Compound (SMILES): CNC(C)c1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: ZGISJMLTGDSYRS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.43, ALogP 3.75, HBA 5, HBD 2, PSA 71.42, QED 0.58
Compound (SMILES): CCn1c(=O)c2ccnn2c2ccc(C(=O)NCc3cnccn3)cc21
InChIKey: GFCBVBVJHRMUTB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 348.37, ALogP 1.39, HBA 7, HBD 1, PSA 94.18, QED 0.6
Compound (SMILES): C#CCOc1ccc(C(=O)c2ccc(Cn3ccnc3)cc2)cc1
InChIKey: UDMQUGFIEOLTBN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase preincubated for 10 mins followed by substrate and beta-NADP+ addition and measured for 60 mins by fluorescence based assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 316.36, ALogP 3.17, HBA 4, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H]4[C@H](OC(=O)[C@@H]4O)[C@H]3OC(C)=O)c2n1
InChIKey: HSWZGMYYPNYJGP-FSNIXKBVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 411.76, ALogP -0.45, HBA 11, HBD 2, PSA 154.76, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3)CCC4)n2)ccc1N(C)CCN(C)C
InChIKey: SYVUIZHQJAQHKT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 550.51, ALogP 5.34, HBA 7, HBD 3, PSA 85.42, QED 0.29
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CCO)n1
InChIKey: NTFKMMZGMLEXET-AWEZNQCLSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 549.5, ALogP 3.24, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(C(=O)Nc2cncc(-c3cccc(F)c3F)c2)ccn1
InChIKey: YFISTQHENHPDEE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 410.42, ALogP 4.66, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3C)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KVZPVSNHASAFIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 484.6, ALogP 6.2, HBA 7, HBD 1, PSA 68.74, QED 0.32
Compound (SMILES): Cc1ncnc2c1c(C#Cc1ccc(Br)c(F)c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F
InChIKey: ZDXOQTXPNLLEMA-KRZXBLKESA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Binding affinity to N-terminal His-tagged recombinant ZIKV ZG-01 RdRp (272 to 903 residues) expressed in Escherichia coli rosetta by surface plasmon resonance assay
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 478.29, ALogP 3.02, HBA 6, HBD 2, PSA 80.4, QED 0.55
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cc1
InChIKey: YJEGYPCABVNRAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 450.59, ALogP 5.25, HBA 5, HBD 1, PSA 76.13, QED 0.44
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CCc4ccccc4)c3n2)sc2c1CCN(C)C2
InChIKey: PNQWZSFIFVHOAC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 586.74, ALogP 5.18, HBA 10, HBD 1, PSA 102.24, QED 0.19
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCC(=O)NC[C@@H](C(=O)N2CCC[C@H]2C(=O)NC(C)(C)C(=O)N[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: FFRLSGZMLSLTJH-SLWDCMFNSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Activation of human 3X-HA N-tagged OTR expressed in CHO-K1 cells incubated for 10 mins by cell Western assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1164.24
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2ccc(Sc3c(C)ccc4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: JKYVWSPQKYIRQI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human TS
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.52, ALogP 4, HBA 7, HBD 3, PSA 127.17, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3ccc(C(=O)NCC(=O)O)cc3)C2=O)c1
InChIKey: LQCGKRZXFCMSPP-IWIPYMOSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 554.65, ALogP 5.07, HBA 7, HBD 2, PSA 104.53, QED 0.24
Compound (SMILES): NC(=O)c1cccc(-c2ccccc2NCC2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)CC2)c1
InChIKey: SHUFXLJOIAHFQR-SKCCLWIMSA-N
Target: NADPH oxidase organizer 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFA2
Assay: Inhibition of 6His tagged NOXO1 (149 to 286 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as apparent dissociation constant at 800 uM by isothermal titration calorimetry
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 783.01, ALogP 3.4, HBA 10, HBD 5, PSA 182.58, QED 0.07
Compound (SMILES): Cc1cc(-c2ccncc2)n(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: AVUNUUGSMGKIPX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 392.46, ALogP 5.37, HBA 5, HBD 0, PSA 52.83, QED 0.4
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: HQRNBCYQAPNFSN-LCJMHDQGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 953.59, ALogP -1.49, HBA 12, HBD 14, PSA 384.58, QED 0.02
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ccnc(NCCN3CCN(C)CC3)n2)CC1
InChIKey: RJXMEVOEGYJKTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 616.09, ALogP 5.04, HBA 7, HBD 3, PSA 102.49, QED 0.31
Compound (SMILES): CC(=O)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: XTLYSRBNFWCXNB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.53, ALogP 3.34, HBA 8, HBD 1, PSA 104.21, QED 0.48
Compound (SMILES): CCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCCC=C12
InChIKey: FACSJNDEAKXXDF-AHFNSMAVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 230.14 nM (pChEMBL 6.639999866485596)
Descriptors: MW 314.51, ALogP 5.93, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cccc(C)c3)c2C)c1
InChIKey: ZWJFGYPFDPOOPW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 352.39, ALogP 3.15, HBA 6, HBD 1, PSA 78.27, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(SNCCCCCC(=O)NO)cccc12
InChIKey: IOJSHUPVMUJFRE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.48, ALogP 3.57, HBA 5, HBD 3, PSA 64.6, QED 0.28
Compound (SMILES): O=C1C(NC2CCCC2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: GUPSRDPUVAMCAD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 388.47, ALogP 3.23, HBA 4, HBD 2, PSA 78.09, QED 0.72
Compound (SMILES): [2H]C([2H])(Oc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
InChIKey: SCLLZBIBSFTLIN-VYSKJVORSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: RMYINDHVGQFJRO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.92, ALogP 3.92, HBA 4, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(Br)c3)n[nH]c2N1
InChIKey: KDRCYJYGFWZVIO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor assessed as inhibition of LPS-induced calcium release
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 376.13, ALogP 2.93, HBA 3, HBD 3, PSA 78.01, QED 0.72
Compound (SMILES): COCCOCOc1ccc2c(c1)O[C@H](CN)[C@H]2N(Cc1ccc(Br)cc1)C(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: NUPXNNVRTSEHSR-IGOOQNSHSA-N
Target: Apoptosis regulator BAX (SINGLE PROTEIN), Homo sapiens
UniProt: Q07812
Assay: Inhibition of recombinant human BAX expressed in Escherichia coli BL21 (DE3) assessed as inhibition of liposome permeabilization and measured for 2 hrs by fluorescence analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 688.62, ALogP 5.28, HBA 7, HBD 2, PSA 112.35, QED 0.13
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ZBWWXOROSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
InChIKey: YZWIMDHUANZMQA-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) in human T cells in venous blood assessed as receptor internalization incubated for 30 mins in presence of CXCL10 by flow cytometric analysis
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 536.46, ALogP 2.25, HBA 10, HBD 1, PSA 113.16, QED 0.49
Compound (SMILES): Cc1c(C(=O)N[C@H](C(N)=O)C(C)(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: RKKSZTXKDPVSCN-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 413.91, ALogP 3.25, HBA 5, HBD 2, PSA 94.94, QED 0.67
Compound (SMILES): O=C1NCCc2cccc(c2)Nc2nccc(n2)Nc2cc1[nH]n2
InChIKey: JYRVNWIIDPDHMR-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13873
Assay: Inhibition of BMPR2 (174 to end residues) (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 321.34, ALogP 1.97, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): O=C(OCc1cccc(B(O)O)c1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIKey: MVAKMWCFLBGPRM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate assessed as inhibition constant
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.88
Compound (SMILES): OCCN1CC[C@@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
InChIKey: ZDOIWGWGDAUWAF-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 395.48, ALogP 2.6, HBA 5, HBD 1, PSA 48.3, QED 0.87
Compound (SMILES): COc1cc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc(OC)c1OC
InChIKey: SBBHTKBJRAVMMH-JYRVWZFOSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX-1 using arachidonic acid as substrate by ELISA
Measurement: IC50 = 667.6 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.37, ALogP 1.11, HBA 7, HBD 1, PSA 94.92, QED 0.57
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1C[C@@H](C)O[C@@H](C)C1
InChIKey: VLVCCDRLAQAGJL-PSWAGMNNSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 600.76, ALogP 4.82, HBA 9, HBD 1, PSA 115.81, QED 0.23
Compound (SMILES): Cc1c(C(=O)N[C@@H](CCN(C)C)c2nc3ccccc3[nH]2)[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: IAOQXCCARLKGMB-KRWDZBQOSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 421.55, ALogP 3.78, HBA 4, HBD 3, PSA 93.88, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(=O)Cc1ccccc1
InChIKey: MDEMPEAMBWLXRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B (1 to 321 residues) expressed in Escherichia coli using FDP as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 692.54, ALogP 6.54, HBA 4, HBD 4, PSA 149.2, QED 0.07
Compound (SMILES): CC(C)NC(=O)O[C@@H]1CC[C@H](c2cnc3[nH]c(-c4ccnn4C)cc3c2)C1
InChIKey: YKVZQJIFEVIQNQ-XJKSGUPXSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.45, ALogP 3.73, HBA 5, HBD 2, PSA 84.83, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)COc1cccc2ccccc12
InChIKey: ORRZZPYNUKXKAG-OKUYAMHMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 663.8, ALogP 1.48, HBA 8, HBD 5, PSA 180.16, QED 0.18
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccc(C#N)cc5)cnc4s3)cc2)CC1
InChIKey: QZAPGJZGBUIRLB-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 428.52, ALogP 3.38, HBA 7, HBD 0, PSA 77.53, QED 0.5
Compound (SMILES): N#Cc1nn(-c2cc(Cl)c(-n3ccc4c3ccc(=O)n4CC(F)(F)F)c(Cl)c2)c(=O)[nH]c1=O
InChIKey: UZTGDXLKIYNYDB-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.22, ALogP 2.77, HBA 8, HBD 1, PSA 118.47, QED 0.47
Compound (SMILES): O=C1C(Oc2cccc(OC(F)(F)F)c2)CCN1c1ccc(-c2n[nH]c(=O)c3ccccc23)cc1
InChIKey: NOKBFRMKWIPMQW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 481.43, ALogP 4.67, HBA 5, HBD 1, PSA 84.52, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1cccnc1)C(=O)N2
InChIKey: ATDXTFGRDLNEQW-VGOFMYFVSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 279.3, ALogP 2.53, HBA 3, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: KXIRMSZGRAZQGL-OUKQBFOZSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 429.5, ALogP 5.51, HBA 3, HBD 2, PSA 83.47, QED 0.4
Compound (SMILES): N#Cc1c2n(c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc13)CCCCC2
InChIKey: AEQOQBBHDZTQQV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) incubated for 30 mins by calcein AM analysis
Measurement: IC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 430.51, ALogP 3.08, HBA 8, HBD 0, PSA 79.44, QED 0.63
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)COCCOCC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: RFURFABQXKRIEA-XPSQVAKYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 759.05, ALogP 7.9, HBA 6, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCn1nnc(-c2sc(-c3ccccc3C)nc2O)n1
InChIKey: SZIZZYHXYCUJSR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 287.35, ALogP 2.5, HBA 7, HBD 1, PSA 76.72, QED 0.8
Compound (SMILES): O=C1Cc2cccc(c2)OCCCOCCCOc2cccc(c2)CC(=O)Nc2ccc(nn2)CCCCc2ccc(nn2)N1
InChIKey: MUBLZKUWPDAGSB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 610.72, ALogP 4.76, HBA 9, HBD 2, PSA 137.45, QED 0.29
Compound (SMILES): CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: PQULHBJWRQBUMK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.41, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(S(=O)(=O)c2ccc(O)cc2)cc1
InChIKey: QXRWRVLMMBOUSI-UHFFFAOYSA-N
Target: Autoinducer 1 sensor kinase/phosphatase LuxN (SINGLE PROTEIN), Vibrio harveyi
UniProt: P0C5S6
Assay: Antagonist activity at LuxN signaling in Vibrio harveyi HLS253 assessed as inhibition of 3-hydroxybutanoyl homoserine lactone induced bioluminescence by autoinducer based bioluminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 354.38, ALogP 3.16, HBA 5, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(F)c3)nc2-c2ccc3[nH]ncc3c2)n1
InChIKey: FXWMKOAMGUIHEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human Hs-578T cells assessed as effect of TGF-beta-induced Smad3/4 phosphorylation
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1ccc2[nH]c(=O)cc(NCc3ccccc3Cl)c2c1
InChIKey: ZLSFHNBGYXITTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.85, ALogP 5.07, HBA 4, HBD 2, PSA 70.92, QED 0.52
Compound (SMILES): CN(Cc1ccccc1)c1cc(Oc2cccc(NC(=O)CCl)c2)ncn1
InChIKey: XHPBBOKUMDLHDF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.85, ALogP 4.08, HBA 5, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2cccc(CN3CCc4oc(C5CC5)nc4C3)c2)cc1
InChIKey: XMPBOQQJDNRKEL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 (unknown origin) incubated for 16 hrs by Promoter-luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.57, ALogP 5.27, HBA 5, HBD 1, PSA 75.8, QED 0.43
Compound (SMILES): CN(CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: INZAUUKXLMYOLF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) using H3K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 439.92, ALogP 1.89, HBA 6, HBD 2, PSA 99.18, QED 0.67
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3cnc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: MYGGRYSOINDCAP-UKILVPOCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): Nc1nc2ccccc2c2sc(CCC(F)(F)F)nc12
InChIKey: ZIHGPNYYJZEIIK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 297.31, ALogP 3.92, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CC(=O)O[C@@H]1CC2[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@@]2(C)[C@]2(C)C(=O)C=CC12
InChIKey: PVKPXFJHPNYMGT-SHXTUMPTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 388.55, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN(C)C
InChIKey: OAFYFGINDSGHDR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 544.7, ALogP 4.21, HBA 8, HBD 1, PSA 106.58, QED 0.25
Compound (SMILES): CCc1ccc(N(Cc2ccccc2)S(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)cc1
InChIKey: BOSAVYAEQWNFIP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.65, ALogP 5.26, HBA 5, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CCCC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21
InChIKey: OVRGFQSWLQVIHB-PPNWJYOJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 34994.52 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.48, ALogP 5.55, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): C=CC(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3C)c3c(N)ncnc32)C1
InChIKey: BJMXICGJKUALLN-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of NanoLuc fused BTK (unknown origin) expressed in HEK293 cells incubated for 90 mins by NanoBRET assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 454.53, ALogP 4.53, HBA 7, HBD 1, PSA 99.16, QED 0.45
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1ccc(CC(=O)OCC(C)(C)CN(C)C)cc1
InChIKey: ZIOVBLKANPCWDJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.65, ALogP 4.23, HBA 7, HBD 2, PSA 93.37, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: QJANOKPCWNKQDB-GGYWPGCISA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPAR-delta ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.51, ALogP 7.19, HBA 5, HBD 1, PSA 62.66, QED 0.32
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CC3CCOCC3)CC2)c2ccccc21
InChIKey: YXMFEPSJTSPYKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 3.49, HBA 5, HBD 1, PSA 59.39, QED 0.81
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)n1
InChIKey: VEBFGFUGBBODAH-RQUCMIRESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 734.25, ALogP 7.31, HBA 10, HBD 1, PSA 118.85, QED 0.11
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2cc(CN[C@H](C(=O)O)C(C)O)c(OCc3cccc(C#N)c3)cc2C1=O
InChIKey: KFUYSOVWQASPQA-LAUUFCHVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by TR-FRET assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.62, ALogP 4.84, HBA 7, HBD 3, PSA 139.96, QED 0.23
Compound (SMILES): O=C(Nc1cncc(-c2ccccc2)c1)c1ccnc(NC(=O)C2CC(F)(F)C2)c1
InChIKey: FOIHPBSHQSHIIT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 408.41, ALogP 4.38, HBA 4, HBD 2, PSA 83.98, QED 0.66
Compound (SMILES): COc1cc(F)cc2c(N3CCN4c5ccccc5OC[C@H]4C3)c(C#N)nnc12
InChIKey: PAGHJJMXITYTPR-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGluR7
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 391.41, ALogP 2.74, HBA 7, HBD 0, PSA 74.51, QED 0.66
Compound (SMILES): CCc1cc(-c2nc(C(=O)Nc3cn(C4CCOCC4)nc3C(N)=O)co2)ccn1
InChIKey: VQOFJARNCBGPJF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.43, ALogP 2.2, HBA 8, HBD 2, PSA 138.16, QED 0.64
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCCN)[C@H](C)O)C(N)=O
InChIKey: OYNGBGBUJNHOBZ-UILPVPPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1330.54
Compound (SMILES): O=C(/C=C/c1cccc(Nc2ncnc3cc4c(cc23)OCCO4)c1)NO
InChIKey: OJRNZGDFYZRJBM-SNAWJCMRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 364.36, ALogP 2.66, HBA 7, HBD 3, PSA 105.6, QED 0.37
Compound (SMILES): O=C(/C=C/c1cc(=O)c(O)c[nH]1)c1ccc(F)cc1
InChIKey: ZZZVCVQOGZULAC-AATRIKPKSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate assessed as monophenolase activity incubated for 10 mins by microplate reader analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.24, ALogP 2.12, HBA 3, HBD 2, PSA 70.16, QED 0.65
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)ccc3oc2c1
InChIKey: FQLVPZRKLHQVFP-MMWSJNTDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 552.49, ALogP -0.96, HBA 14, HBD 7, PSA 217.97, QED 0.19
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: IIVDSKOVPRNBND-AYOQOUSVSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at TRPM8 (unknown origin) by fluorometric imaging plate reader analysis
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.55, ALogP 3.92, HBA 5, HBD 2, PSA 101.05, QED 0.74
Compound (SMILES): CN1CCc2ccccc2C12CCN(CCc1ccccc1)CC2
InChIKey: VBLUJDZECBUHNJ-UHFFFAOYSA-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-K1 cells membrane incubated for 60 mins by MicroBeta scintillation counter assay
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 320.48, ALogP 3.71, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccs2)n(-c2ccc(S(N)(=O)=O)cc2)n1)c1ccc(OC)cc1
InChIKey: YQZKPKHQPNXSRE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 604.65, ALogP 4.95, HBA 10, HBD 2, PSA 151.84, QED 0.22
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]cc(Br)c32)N1
InChIKey: BGQVVTJSMBYUHC-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NNC(=O)[C@H](CC(N)=O)NC(=O)N[C@@H](CO)C(=O)O
InChIKey: FKJKTVOPJBTSNZ-LKXGYXEUSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP73
Assay: Inhibition of PD-L1 in mouse splenocytes assessed as increase in INFgamma release
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 378.34, ALogP -5.17, HBA 8, HBD 9, PSA 246.2, QED 0.17
Compound (SMILES): COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC(C)(C)C)c1
InChIKey: HOUSGSWLRQSOKA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 114.5 nM (pChEMBL 6.940000057220459)
Descriptors: MW 660.86, ALogP 5.08, HBA 11, HBD 1, PSA 117.2, QED 0.12
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(F)cc3F)ncn2)c1
InChIKey: DUAIRQGLJBXCIF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.8, ALogP 4.34, HBA 5, HBD 2, PSA 76.14, QED 0.57
Compound (SMILES): COc1ccc2nc(-c3cn(CCO)nn3)sc2c1
InChIKey: PWKQRGGFYJSMAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of [11C]PBB3 in human brain tau incubated for 30 mins by radioligand binding assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 276.32, ALogP 1.56, HBA 7, HBD 1, PSA 73.06, QED 0.78
Compound (SMILES): Cc1noc2c1-c1ccc(-c3ccc(N)nc3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: JULZHVGPNUZSSZ-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 in human MV4-11 cells assessed as reduction of MYC RNA expression after 4 hrs by PCR analysis
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 457.92, ALogP 4.72, HBA 6, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(Cn2ncnc2-c2ccccc2F)cc1
InChIKey: AXQCFBRIBMVUEH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 11.76 nM (pChEMBL 7.929999828338623)
Descriptors: MW 312.3, ALogP 2.25, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): N#Cc1ccc(Nc2ncc(Cc3ccc(-c4ccccc4)cc3)o2)cc1
InChIKey: XIIBRLAROQFMNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wildtype HIV-1 reverse transcriptase using r(A)350 as template and d(T)16 as primer preincubated with compound for 1 hrs followed by template/primer addition and measured after 30 mins by picogreen based plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.41, ALogP 5.55, HBA 4, HBD 1, PSA 61.85, QED 0.51
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2c(c1)n(Cc1ccc(C(F)(F)F)cc1)c(=O)c1ccnn12
InChIKey: YUWASIANDZNGFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 477.45, ALogP 4.04, HBA 6, HBD 1, PSA 81.29, QED 0.41
Compound (SMILES): CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1
InChIKey: BSLVMUFUIGHAFH-YDOXAMTLSA-N
Target: Integrin alpha-M/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11215
Assay: Antagonist activity at integrin CD11B/CD18 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 733.91, ALogP 0.85, HBA 9, HBD 8, PSA 257.28, QED 0.07
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3cccs3)CC2CN(C)C)c1
InChIKey: YKDXYVIKCUVUBW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H] DAMGO from mouse MOR expressed in CHO cell membrane incubated for 90 mins by scintillation method
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.53, ALogP 2.6, HBA 5, HBD 1, PSA 53.01, QED 0.83
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5(C)CC5)c(OC)c4)nn32)CC1
InChIKey: GXDFZOQTOIZLHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.61, ALogP 3.5, HBA 7, HBD 2, PSA 111.71, QED 0.57
Compound (SMILES): Fc1cc2[nH]cc(Cl)c2cc1CNc1ncnc2nc(Cc3ccc4ncc(Cl)cc4c3)[nH]c12
InChIKey: HMMTYEFXIWSNDQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein usingPro-Phe-Arg-AMC as substrate incubated for 5 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 492.35, ALogP 6.03, HBA 5, HBD 3, PSA 95.17, QED 0.27
Compound (SMILES): C/C1=C\CCC(C)(C)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIKey: SJMLJWOLGMOTLG-UXBLZVDNSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of IL-4 induced STAT6 signaling in human HepG2 cells harboring pRL-EF1alpha, pGL3-TK-7xN4 and TOPO-Stat6 plasmid assessed as luciferase activity incubated for 24 hrs by Promega reporter rene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.84, ALogP 4.17, HBA 5, HBD 2, PSA 83.83, QED 0.67