lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(NC(=O)c1cnn2cc(-c3ccccc3)cnc12)c1ccc(OC)cc1
InChIKey: RURXFMNQJATLEK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 386.46, ALogP 4.29, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3cc[nH]c(=O)c3c1)c1ccc(cc1)CCOC(=O)N2
InChIKey: OGQMEBCFZZRVNB-HHHXNRCGSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 574.66, ALogP 4.24, HBA 7, HBD 3, PSA 137.67, QED 0.33
Compound (SMILES): N#Cc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: FBHKGMJHDULZQE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 257.1 nM (pChEMBL 6.590000152587891)
Descriptors: MW 305.41, ALogP 3.73, HBA 4, HBD 0, PSA 39.92, QED 0.72
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(-c2ccccc2O)no1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: GSWUIYHGTPVQDP-FNHKZSGOSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) expressed in Hi5 cells by in vitro fluorimetric assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 590.62, ALogP 3.61, HBA 7, HBD 5, PSA 181.77, QED 0.14
Compound (SMILES): Cc1nc(N(C)c2ccccc2)sc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: HCDMSNJPLKSFOG-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 472.62, ALogP 4.57, HBA 9, HBD 1, PSA 73.31, QED 0.44
Compound (SMILES): C=CC(=O)N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1
InChIKey: FPLYXYDSEPGNHS-UONOGXRCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.42, ALogP 1.83, HBA 8, HBD 2, PSA 103.83, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: FPZRDMOHTYQATK-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 803.36, ALogP 1.28, HBA 7, HBD 8, PSA 244.94, QED 0.08
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc3c(cnn3C)c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: XMLVFEZOONZFRD-GGAORHGYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.51, ALogP 2.58, HBA 8, HBD 5, PSA 124.33, QED 0.28
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc2ccc(F)cc21)NCc1ccccn1
InChIKey: QUJGUPYPJDWQSM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 359.4, ALogP 4.16, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CC1CCN(Cc3cc(Br)cc(/C=N/O)c3O)CC1)CC2
InChIKey: LNTOKRHHALCSCJ-UVHMKAGCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-induced inhibition of human AChE assessed as dissociation constant using acetylthiocholine as substrate preincubated for 30 mins followed by substrate addition measured at 5 to 180 mins by Ellman's method
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 518.45, ALogP 4.25, HBA 7, HBD 2, PSA 77.76, QED 0.32
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncn3)cc(=O)n2C)CCN1Cc1ccccc1.Cl
InChIKey: OMAPKRTYFXAANZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 486.55, ALogP 3.45, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): Cc1cccc2[nH]cc(Cc3c[nH]c4cccc(C)c34)c12
InChIKey: ZMLDLAMPOYRLHT-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 274.37, ALogP 4.86, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): CCCCNc1nc(N)nc2ccn(CC=C(C)C)c12
InChIKey: FPFFPMUSCLGJSD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.38, ALogP 3.19, HBA 5, HBD 2, PSA 68.76, QED 0.63
Compound (SMILES): CCCCC1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3ccccc3)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: XJSYOUCCGOVDMT-RUPHBNGTSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G using Suc-AAPF-MCA as substrate after 30 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1504.76
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-c2ccccc2)nn(Cc2ccc(F)cc2)c1=O
InChIKey: IELGNPZONZEVBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 405.47, ALogP 4.16, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)cc2O)n1
InChIKey: OMLKKVIITVTOOX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.4, ALogP 4.07, HBA 6, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): COc1ccccc1C1c2ccc3cccnc3c2Oc2nc3c(c(N)c21)CCCC3
InChIKey: NTXYPVKZEBUMKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.49, ALogP 5.39, HBA 5, HBD 1, PSA 70.26, QED 0.42
Compound (SMILES): CCN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: GQPABTQFSACTGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccccc1Cl
InChIKey: XHSHTLBWVLRZMI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 307.73, ALogP 3.05, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): CN1CCc2cc(-c3ccc([C@@H](Oc4cc(N5CCC6(CC5)CN[C@H](C(=O)O)C6)nc(N)n4)C(F)(F)F)cc3)ccc2C1=O
InChIKey: CTESVKCETWGZBQ-JYFHCDHNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 610.64, ALogP 4.07, HBA 8, HBD 3, PSA 133.91, QED 0.38
Compound (SMILES): COCCn1c(=O)c2c(nc3n(Cc4ccccc4)c(C)cn23)n(C)c1=O
InChIKey: JISQLCKEAGQXJP-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.41, ALogP 1.15, HBA 8, HBD 0, PSA 75.46, QED 0.53
Compound (SMILES): COC(=O)c1ccnc2c(SSc3cccc4c(C(=O)OC)ccnc34)cccc12
InChIKey: UYDWATXAJLIQSQ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.51, ALogP 5.16, HBA 8, HBD 0, PSA 78.38, QED 0.31
Compound (SMILES): N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C3CC3)cc2)n1
InChIKey: YKTYTOSJOTWOCE-PBHICJAKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 351.41, ALogP 2.7, HBA 6, HBD 2, PSA 105.96, QED 0.86
Compound (SMILES): CCCc1cc(OC)c(COc2ccc3c(c2)CCC(CN2CC(C(=O)O)C2)=C3C)cn1
InChIKey: BUBZHBNYZWWDEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 436.55, ALogP 4.36, HBA 5, HBD 1, PSA 71.89, QED 0.63
Compound (SMILES): CC1(C)OC[C@@]2(C)[C@H]3CC[C@@]4(CO4)[C@@H](/C=C/c4ccc(-c5cccc(F)c5)cn4)[C@]3(C)CC[C@H]2O1
InChIKey: WUNVZQVECAJPKL-UMFQDUJDSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.62, ALogP 6.65, HBA 4, HBD 0, PSA 43.88, QED 0.46
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(OC(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: UJIPVRLTXLGCIN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 563.99, ALogP 5.16, HBA 4, HBD 1, PSA 109.71, QED 0.34
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)c2ccccc12
InChIKey: UFORSOOAXZIENX-FMIVXFBMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 399.47, ALogP 2.46, HBA 6, HBD 2, PSA 91.64, QED 0.38
Compound (SMILES): CCOc1ccc(Cl)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: RNWXGTCHQYEZGU-DDWIOCJRSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 241.48
Compound (SMILES): COc1cc(/C=C/C(=O)OCC2CCN(Cc3ccc(N4CCOCC4)cc3)CC2)ccc1O
InChIKey: MIHFOMUSOSYVAB-WEVVVXLNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate pretreated for 10 mins followed by substrate addition measured at 12 secs interval for 5 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.47, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2
InChIKey: ZZWJKLGCDHYVMB-VNHZXFAYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 606.63, ALogP 4.6, HBA 8, HBD 2, PSA 112.94, QED 0.29
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-SKBVVQJISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)NNC(=S)NC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIKey: WTGNMNRTVRVQAK-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of GFP-fused Cav3.2-alpha1 (unknown origin) expressed in human tsA-201 cells at holding potential of -110 mV by whole cell patch clamp method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 616.7, ALogP 4.17, HBA 7, HBD 4, PSA 154.94, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: GDWPXFJDNHQAKO-IZZDOVSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.49, ALogP 4.56, HBA 5, HBD 3, PSA 86.63, QED 0.38
Compound (SMILES): C/C(=C\C[C@@]12C=C(CO)C[C@@H]1OC2=O)CO
InChIKey: VGNVWIDTLMLHBU-MJRMITDOSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of human pancreatic lipase using 4-methylumbelliferyl oleate as substrate after 30 mins by fluorometric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 224.26, ALogP 0.55, HBA 4, HBD 2, PSA 66.76, QED 0.54
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(Cl)cc1)C1=C(COC1=O)N2
InChIKey: SLWPFZUDYLJXOB-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.77, ALogP 1.58, HBA 6, HBD 2, PSA 93.19, QED 0.79
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(CN5CCOCC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: MBQDLLYIKCVOSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 568.6, ALogP 4.6, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: KDTYLCPDNDPYEA-WMZOPIPTSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid in HBV infected in human HepG.2.2.15 cells assessed as reduction of HBV DNA incubated for 5 days by quantitative PCR analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 508.96, ALogP 2.63, HBA 9, HBD 2, PSA 113.35, QED 0.55
Compound (SMILES): COc1ccc(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c(O)c1
InChIKey: DTSKKOAXZKYXSY-RABPHWAWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in CHO cell membranes co-expressing Galphai2 by GTPgamma[35S] binding assay
Measurement: EC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 335.41, ALogP 3.59, HBA 4, HBD 2, PSA 70.5, QED 0.68
Compound (SMILES): CCCCc1nn2c(=O)c(NC(=O)c3ccccc3Cl)cnc2s1
InChIKey: USXIVPXLXCTUOJ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.84, ALogP 3.4, HBA 6, HBD 1, PSA 76.36, QED 0.75
Compound (SMILES): CCC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: PAUYTHXFBQZUPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.57, ALogP 7.44, HBA 3, HBD 3, PSA 86.46, QED 0.22
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCC1CCCCC1
InChIKey: GHGJYWLBQJVEOA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 304.48, ALogP 4.48, HBA 4, HBD 2, PSA 63.83, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccncc1-c1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: CUBOBKCPPOSHOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by flux assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCN(c3ncccn3)CC2)cc1O
InChIKey: PWIWQGGYKQXZOB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 398.51, ALogP 3.15, HBA 7, HBD 1, PSA 78.79, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GCJWPRRNLSHTRY-VURDRKPISA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 492.44, ALogP 3.88, HBA 9, HBD 6, PSA 177.89, QED 0.13
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C3(O)CC3)c2C(N)=O)C(C)(C)O1
InChIKey: NSTLMMBKKJTRAI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 10 mins in presence of forskolin measured for 7 secs by YFP halide assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 338.43, ALogP 1.9, HBA 5, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): N#Cc1cn(-c2cccc3ncnn23)cn1
InChIKey: NEFKWNACBKQRKC-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.2, ALogP 0.79, HBA 6, HBD 0, PSA 71.8, QED 0.59
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c4ccccc34)c2cc1OC
InChIKey: CKEJPGSKHUMMNJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 28.79 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.49, ALogP 7.26, HBA 6, HBD 2, PSA 94.6, QED 0.24
Compound (SMILES): Nc1nccc(-c2c[nH]c3ncc(-c4cccc(C(F)(F)F)c4)cc23)n1
InChIKey: XTBUCBOROGHGGY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 355.32, ALogP 4.29, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1cccc(Br)c1)CCCC3
InChIKey: PVQMHOFRGQMXAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): COc1ccc2nc(CNC(=O)c3ccc(-c4cnc(Nc5ccccc5)nc4OCC4CCNCC4)cc3)[nH]c2c1
InChIKey: ZMGDQRPQGXBNGY-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) containing kinase domain and UBA domain using STK S1 as substrate after 20 mins by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 563.66, ALogP 5.08, HBA 8, HBD 4, PSA 126.08, QED 0.19
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc(F)cc1
InChIKey: BSCIANYCCSTXPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.96, ALogP 4.42, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): Cc1nn2c(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)cn3)nc(C)c2c(=O)[nH]1
InChIKey: FJWHNUHUIHXRPG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 403.37, ALogP 2.82, HBA 7, HBD 1, PSA 93.76, QED 0.56
Compound (SMILES): CC(C)Oc1cc(C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)O)cc3OC(C)C)nc2OC(C)C)ccc1N
InChIKey: CLABHIBFONXFKY-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to Bcl-xL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 550.61, ALogP 5.23, HBA 8, HBD 4, PSA 162.1, QED 0.23
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: DPEOQNFPYNQYGD-LLHRVUEDSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 395.55, ALogP 6.38, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: AHTJRHHYOWHGMT-RFJFUGTDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of FAM-tagged p53-based PMDM6-F peptide binding to human recombinant His-tagged MDM2 (1 to 118 residues) after 30 mins by fluorescence polarization assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 616.54, ALogP 5.82, HBA 5, HBD 3, PSA 104.37, QED 0.34
Compound (SMILES): C[C@@H](O)[C@H](NC1CCOc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: FBTCSLXGHQSGNN-IJMIUMFMSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.55, ALogP 1.59, HBA 7, HBD 4, PSA 103.29, QED 0.29
Compound (SMILES): CCN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1OC
InChIKey: XZUISZGMTWOTGD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 491.65, ALogP 6.59, HBA 6, HBD 1, PSA 59, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: FIHNLHDJYRMANY-HYDBOUAWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1592.94
Compound (SMILES): COC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1
InChIKey: YHZLWNOQTNOLTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.31, ALogP 1.51, HBA 4, HBD 0, PSA 59.72, QED 0.62
Compound (SMILES): CCC(=C/C(C)C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIKey: RQPJQCDQJMUGMM-KGXPSCQHSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1-mediated nucleocytoplasmic transport in human HeLa cells after 90 mins by immunofluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 234.34, ALogP 3.65, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): NP(=O)(Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: YKWQMQSCCFKVSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 519.17, ALogP 5.36, HBA 5, HBD 2, PSA 93.37, QED 0.29
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: BBCFRTHODCIVDP-XOBRGWDASA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.51, ALogP 3.55, HBA 6, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): CN(C)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(O)c(O)c1
InChIKey: DNPDUKHQRBNFTP-XNTDXEJSSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 424.48, ALogP 3.25, HBA 7, HBD 3, PSA 90.62, QED 0.42
Compound (SMILES): COCCCN1CCCc2ccc(-c3cnc(N)cc3OC)cc21
InChIKey: KMGFBWACIOPYLT-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 3.13, HBA 5, HBD 1, PSA 60.61, QED 0.83
Compound (SMILES): COC1=CC(=O)C(OC)=C(CCCCCCCCCCO)C1=O
InChIKey: HYUNWRZIQXGQMB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of A23187-induced product formation using arachidonic acid as substrate preincubated for 15 mins followed by substrate and A23187 addition measured after 10 mins by RP-HPLC method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.42, ALogP 3.07, HBA 5, HBD 1, PSA 72.83, QED 0.44
Compound (SMILES): CN(C)Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: GDZULWKNFKCRJP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.93, ALogP 4.61, HBA 4, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(-c4nn[nH]n4)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: FPTLNNGTWYOQHY-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 level after 40 mins by mass spectrometric method
Measurement: EC50 = 42620 nM (pChEMBL 4.369999885559082)
Descriptors: MW 570.62, ALogP 6.07, HBA 9, HBD 1, PSA 90.74, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cn4c5c(cccc35)CCC4)nc(OC)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DJUNMXYGPMWHBF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.68, ALogP 4.93, HBA 9, HBD 2, PSA 96.78, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1
InChIKey: JSKYMIIYLFUZTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.79, ALogP 5.56, HBA 3, HBD 2, PSA 84.27, QED 0.47
Compound (SMILES): Cc1ccnc(C(=O)[C@]23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(S(=O)(=O)c2cc(F)cc(F)c2)C3)c1
InChIKey: SMXDRKQLFYMCDC-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone GS Red from human glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 564.59, ALogP 4.9, HBA 6, HBD 0, PSA 85.16, QED 0.32
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNCC3)c2n1
InChIKey: YUGYQVSNIPXJJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.08, ALogP 2.97, HBA 4, HBD 2, PSA 72.94, QED 0.71
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccc(S(N)(=O)=O)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: ARRAJCDZHLXTIY-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 641.07, ALogP 3.74, HBA 9, HBD 4, PSA 173.76, QED 0.3
Compound (SMILES): COc1ccc(-c2cc3c(cc2F)ncc2ncc(=O)n(C4CCN(CC#N)CC4)c23)cc1
InChIKey: KEQYZBUEVLACMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residues)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.48, ALogP 3.92, HBA 7, HBD 0, PSA 84.04, QED 0.35
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CC(O)C(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: OSCZLFPJBWMVIL-ZOOUAKCRSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 508.58, ALogP 2.28, HBA 9, HBD 4, PSA 142.2, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C)c(C(F)(F)F)c4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: RGEWSITVFJSBNB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 673.69, ALogP 6.28, HBA 7, HBD 3, PSA 121.77, QED 0.19
Compound (SMILES): O=C(O)c1cccc([C@H]2C[C@@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c3ccc(F)cc3O2)c1
InChIKey: UTVVEKUCCRQJLL-TZIWHRDSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del/F508del mutant in primary HBE cells assessed as increase in chloride ion current across apical membrane measured 18 to 24 hrs post compound treatment on basolateral side of cells in presence of channel potentiator GLPG1837 by trans-epithelial current clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 511.45, ALogP 5.26, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): O=C(O)c1ccc(Cl)cc1OC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KWGKFNZWGVXPEO-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.97, ALogP 5.64, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): c1ccc(-c2nnc3sc(-c4cccnc4)nn23)nc1
InChIKey: OWJPMUJWYVCFAG-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 280.32, ALogP 2.31, HBA 7, HBD 0, PSA 68.86, QED 0.56
Compound (SMILES): CCn1c(C(=O)NCC#N)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: WSEGXYMWZZQTJG-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 467.65, ALogP 5.5, HBA 5, HBD 2, PSA 87.28, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1)NO
InChIKey: CEABYCITKOLZEE-ZRDIBKRKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 cells using biotinylated substrate after 1 hr by UV/Vis spectrophotometric analysis
Measurement: IC50 = 15.04 nM (pChEMBL 7.820000171661377)
Descriptors: MW 541.58, ALogP 3.13, HBA 6, HBD 3, PSA 118.63, QED 0.19
Compound (SMILES): CCc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccccc1)n2CCN1CCOCC1
InChIKey: OYWLGYKGTRBDIU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 444.58, ALogP 4.68, HBA 6, HBD 0, PSA 56.32, QED 0.39
Compound (SMILES): CCN(CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: QLPBNYSYPACXOH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 574.67, ALogP 5.28, HBA 8, HBD 1, PSA 99.47, QED 0.19
Compound (SMILES): O=C(CC1(c2ccncc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1
InChIKey: IYKTWYLIBGEIKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.44, ALogP 1.34, HBA 4, HBD 2, PSA 73.66, QED 0.87
Compound (SMILES): CCCc1ccc(NC(=O)c2ccccc2NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YBFIUNYMSHETCF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 418.45, ALogP 5.44, HBA 4, HBD 3, PSA 113.37, QED 0.35
Compound (SMILES): Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C
InChIKey: QZGVQWZHOUQPHG-GCBPPVMSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.51, ALogP 3.36, HBA 7, HBD 1, PSA 87.39, QED 0.62
Compound (SMILES): CC(C)=CCC/C(C)=C/CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: CCBVEPMIHPMOLM-HXVBAQSJSA-J
Target: geranylgeranyltransferase type-I (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P53610
Assay: Inhibition of recombinant rat GGTase1 expressed in Escherichia coli using GGDP as substrate measured after 2 hrs by dansyl-GCVLS dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.37, ALogP 2.98, HBA 5, HBD 4, PSA 145.77, QED 0.24
Compound (SMILES): CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@H](C)N4CCN(C)C[C@@H]4C)cccc23)n1
InChIKey: KUIUFOLGSATLQM-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation incubated for 2 hrs
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 535.63, ALogP 3.6, HBA 9, HBD 3, PSA 116.23, QED 0.31
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C(C)=O)CC5)c(C)c4)nc32)C1
InChIKey: VXMSGATWEXTLLW-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 630.73, ALogP 4.3, HBA 8, HBD 1, PSA 114.45, QED 0.41
Compound (SMILES): C=C(CCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3C)CC2)nn1
InChIKey: SNVBZHFACIXGHA-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.58, ALogP 4.08, HBA 5, HBD 0, PSA 66.4, QED 0.52
Compound (SMILES): Cc1nccn1CCOc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2F)cc1
InChIKey: RAFVQLVWUHNQIA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 442.49, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCCC3)[nH]c(=O)c2s1
InChIKey: UNZYUUBXLXNSDN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 329.43, ALogP 2.67, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(OC4CCCC4)c3c2)c1F)c1cccc(Cl)c1
InChIKey: NAWXZADRFFCXNH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 528.97, ALogP 5.41, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C1(N2CCOCC2)CC1
InChIKey: WAENQWJAFDFLRC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 418.47, ALogP 0.91, HBA 11, HBD 1, PSA 125.69, QED 0.51
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)NCc2ccccc2)cc1
InChIKey: IILOSGGLOWEMGI-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 379.46, ALogP 1.96, HBA 3, HBD 4, PSA 111.31, QED 0.45
Compound (SMILES): CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HNXGYPNVQSZZHT-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 1303 nM (pChEMBL 5.880000114440918)
Descriptors: MW 489.85, ALogP 3.65, HBA 9, HBD 3, PSA 151.19, QED 0.37
Compound (SMILES): NC(=O)C[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2COC/C=C\COC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSCC(=O)N2
InChIKey: FQYXNIYDEQKVCX-LRVZHVSWSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged GRB7-SH2 (415 to 532 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) in 50 mM sodium phosphate buffer by SPR analysis
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1112.14
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2cc(C)c(=O)n(C)c2cc1N1CCCC1
InChIKey: COGXRBWRVXDPDM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.47, ALogP 3.71, HBA 5, HBD 1, PSA 63.57, QED 0.74