lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2F)ncn1
InChIKey: CPESCZFLOXZQBO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 455.8, ALogP 5.77, HBA 5, HBD 3, PSA 88.17, QED 0.43
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2c3ccccc3ccc12
InChIKey: LKCMILIYGIVSBA-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human full length GST-tagged CDC25A expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 325.32, ALogP 3.77, HBA 3, HBD 1, PSA 67, QED 0.5
Compound (SMILES): N#Cc1cccc(NCc2ccc3ccc(N)nc3c2)c1
InChIKey: XUKSENWYFUJEFK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of recombinant bovine eNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.33, ALogP 3.3, HBA 4, HBD 2, PSA 74.73, QED 0.77
Compound (SMILES): CN(C)C1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: SWWHGYMFIHPIQG-KVWOZJIWSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 673.15, ALogP 4.46, HBA 9, HBD 2, PSA 136.79, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(/C=C/c3nc(C(=O)O)cs3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
InChIKey: YBKPKNGZZFKCKN-TTWKNDKESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.57, ALogP 5.35, HBA 5, HBD 2, PSA 89.1, QED 0.54
Compound (SMILES): Cc1cncc(-c2ccc3cnn(-c4cccc(N5CCCNCC5)n4)c3c2)n1
InChIKey: VDBZBBXSPQNDOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 385.48, ALogP 2.99, HBA 7, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): CS(=O)(=O)CC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: KCKMSWQMOOGRQJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 458.42, ALogP 2.23, HBA 6, HBD 2, PSA 117.7, QED 0.71
Compound (SMILES): COC(=O)c1ccncc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: QXAZFVUQHLLBDX-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.41, ALogP 2.48, HBA 7, HBD 2, PSA 106.2, QED 0.51
Compound (SMILES): CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(C(=O)O)c2c1N
InChIKey: PFZBBZVFQSMOKW-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 366.49, ALogP 3.82, HBA 6, HBD 2, PSA 99.27, QED 0.67
Compound (SMILES): CON(C)C(=O)c1ccc(-c2csc3c(N(C)C4CCN(C(=O)OC(C)C)CC4)ncnc23)cc1F
InChIKey: BPDJVSFVSORWLU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 515.61, ALogP 4.58, HBA 8, HBD 0, PSA 88.1, QED 0.44
Compound (SMILES): CCCCCCCCCCCCNC(=O)C1Sc2ccccc2N(CC)C1=O
InChIKey: LCCGUZDAJGGKET-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.62, ALogP 5.55, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): CCC(CC)C(=O)Cc1c(-c2ccc(C)cc2)nn2c(C)cc(C)nc12
InChIKey: SEHCFLABJOYWDO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBZR in rat kidney mitochondrial membranes measured after 90 mins by liquid scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.48, ALogP 4.87, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): CCc1c(-c2cccc(C#N)c2)cnc(N)c1-c1ccc(O)cc1
InChIKey: WLCPPGGJXAQWON-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of native full length C-terminal USP7 (unknown origin) using ubiquitin-Rho110 as substrate pre-incubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.38, ALogP 4.14, HBA 4, HBD 2, PSA 82.93, QED 0.76
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-NRFANRHFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cn1
InChIKey: GCQRNJUDAAOEJK-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Allosteric activation of human AMPK alpha1/beta1/gamma1 by TR-FRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 315.76, ALogP 3.65, HBA 3, HBD 2, PSA 69.22, QED 0.77
Compound (SMILES): Nc1ccc(C2=NN(C3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc1
InChIKey: WXZDBSUEQSNNNB-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at open state of GluA2Qflip isoform (unknown origin) expressed in HEK293 cells assessed as reduction in glutamate-induced current response in presence of 3 mM glutamate by whole cell assay relative to control
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 457.28, ALogP 2.63, HBA 7, HBD 1, PSA 98.74, QED 0.7
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: WGWFQALLKHTYFQ-RSXGOPAZSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 409.59, ALogP 4.9, HBA 3, HBD 0, PSA 9.72, QED 0.7
Compound (SMILES): CC1(C)Cc2c(sc(NC(=S)NC(=O)c3cccs3)c2C(=O)O)CO1
InChIKey: GSBRCMRXWNQFFX-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.52, ALogP 3.49, HBA 6, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): c1ccc(-c2ccc(NCc3ccco3)n3cncc23)cc1
InChIKey: QXGRUIJGDRIRCR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 14080 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.34, ALogP 4.21, HBA 4, HBD 1, PSA 42.47, QED 0.61
Compound (SMILES): CCCCC(NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N1)C(N)=O
InChIKey: NVJCNQUYVRGWIR-BBIJQLHNSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1463.79
Compound (SMILES): Cn1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2ccccc21
InChIKey: QTTHRXJVQIYPQY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.23, ALogP 3.68, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cc1cc(C)cc(-c2nc(NC3CC4CCC3C4)c3ncn([C@@H]4O[C@H](Cn5nc(C)cc5C)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: DYGLUVUVCNVFNM-JWMPSBNMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 543.67, ALogP 3.84, HBA 10, HBD 3, PSA 123.14, QED 0.34
Compound (SMILES): CC(C)OC1CCN(c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)CC1
InChIKey: SHCJWPROCIFQNA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.54, ALogP 3.97, HBA 8, HBD 1, PSA 103.19, QED 0.62
Compound (SMILES): CC(C)NC(=O)c1cc(F)c(-c2cc3nnn(C4CCN(C(=O)OC(C)C)CC4)c3cn2)cc1F
InChIKey: CKIXADULPVBPTH-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.52, ALogP 4.09, HBA 7, HBD 1, PSA 102.24, QED 0.58
Compound (SMILES): O=c1cc(-c2c(F)cccc2C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: KTLCGCDZILEKMZ-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 38.89 nM (pChEMBL 7.409999847412109)
Descriptors: MW 358.29, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NO)cc1NCc1ccc(Cl)cc1
InChIKey: QJSJFQHMDUHUEW-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 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 290.75, ALogP 3.38, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LEZUSEYAKFICPV-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1189.43
Compound (SMILES): Cc1cccc(NC(=O)c2cc(C(C)C)on2)c1
InChIKey: QEWOSLPFLCNHDL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: Stabilization of human SMN protein expressed in HEK293 cells expressing SMN2 promoter after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 244.29, ALogP 3.36, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(C#N)nc2)C3)ccc2c1COC2=O
InChIKey: OPVMKKLHMBTPCD-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.52, ALogP 2.96, HBA 7, HBD 1, PSA 89.69, QED 0.74
Compound (SMILES): COc1ccc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CCOCC3)cc2)s1
InChIKey: DXUYKSZGHSMVNI-XBXARRHUSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.55, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1O
InChIKey: ZIPGTPYOVNVTNV-QPJJXVBHSA-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 425.48, ALogP 3.6, HBA 7, HBD 1, PSA 77.46, QED 0.54
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccsc3)n2n1
InChIKey: OJYINLHOEHUFHI-NSHDSACASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 288.38, ALogP 2.64, HBA 6, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)c1ccco1
InChIKey: PQMRVBDJKHPGRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 409.24, ALogP 4.98, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): COP(=O)(CC/C=C(\C)CO)CP(=O)(OC)OC
InChIKey: WBDWLPBTZIYMRG-UXBLZVDNSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of interleukin 2 stimulated cell proliferation treated for 72 hrs measured on day 11 post last treatment by flow cytometry
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.23, ALogP 2.68, HBA 6, HBD 1, PSA 82.06, QED 0.52
Compound (SMILES): COc1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1OC
InChIKey: MOIHFYGKSJRYIE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 350.42, ALogP 3.83, HBA 6, HBD 2, PSA 68.3, QED 0.67
Compound (SMILES): CC(=O)NCCCCCNC(=O)c1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: NPDBQLTWXJYROQ-PTNGSMBKSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.52, ALogP 2.21, HBA 5, HBD 3, PSA 87.3, QED 0.36
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2c1C
InChIKey: FYUVOSNYWKEKJH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 404.4, ALogP 3.63, HBA 7, HBD 1, PSA 128.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]cc3C#N)c2cc1OC
InChIKey: OQUOJUDRDBAFJQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP 1.99, HBA 7, HBD 2, PSA 108.74, QED 0.76
Compound (SMILES): Nc1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: QYXVPNJZNICAHI-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 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 286.32, ALogP 2.28, HBA 6, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NCc1ccc(Cl)cc1)c1nnnn1Cc1ccc(OCc2ccccc2Br)cc1
InChIKey: DVNUSPAFPVAMGN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 692.4, ALogP 7.43, HBA 7, HBD 3, PSA 117.95, QED 0.13
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(C)(C)[C@H]2O
InChIKey: TUGWHBZURNWRDG-LNZAMEHWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 410.46, ALogP -0.08, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCOc1cccc(/C=C/C(=O)c2ccccc2)c1.Cl
InChIKey: WXZCZWIDUOOCNG-CALJPSDSSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 407.47, ALogP 2.57, HBA 8, HBD 2, PSA 115.53, QED 0.39
Compound (SMILES): O=C(c1csc(-c2cccnc2)n1)N1CCOCC1
InChIKey: SOIXRSCXYYNCSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.33, ALogP 1.68, HBA 5, HBD 0, PSA 55.32, QED 0.84
Compound (SMILES): COc1cccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)c1
InChIKey: DGZYELJXFNQUAZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 333.35, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.62
Compound (SMILES): COc1cc(CN(C)C)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YLAPHXZIXJJZIH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 504.06, ALogP 5.18, HBA 8, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): Cc1cc(CNC(=O)c2cc([C@@H]3CCNC[C@H]3COc3ccc4c(c3)OCO4)ccc2F)n[nH]1
InChIKey: AHCBMZHRZKZRMY-PXNSSMCTSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 S670A mutant after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 466.51, ALogP 3.29, HBA 6, HBD 3, PSA 97.5, QED 0.49
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)c4ccc(F)cc4)cc3)c(=O)oc2c1
InChIKey: QSIVMIBARBDTNA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 454.44, ALogP 3.43, HBA 6, HBD 2, PSA 128.7, QED 0.44
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3nccc4sccc34)CC1)CCCC2O
InChIKey: ABTOFZCPUPVFTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 425.56, ALogP 2.35, HBA 8, HBD 1, PSA 74.49, QED 0.69
Compound (SMILES): Cc1[nH]nc(Nc2cc(N3CCOCC3)nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)n2)c1C
InChIKey: YMKDVPXGDHCBRI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 490.61, ALogP 4.66, HBA 8, HBD 4, PSA 120.09, QED 0.38
Compound (SMILES): CCOc1ccccc1/C=N/n1c(S)nnc1-c1ccccc1
InChIKey: GMIGESWIGMCNJN-LDADJPATSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 324.41, ALogP 3.51, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): CCn1nnc2ccccc21
InChIKey: VGCWCUQMEWJQSU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 86480 nM (pChEMBL 4.059999942779541)
Descriptors: MW 147.18, ALogP 1.45, HBA 3, HBD 0, PSA 30.71, QED 0.61
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1ccccc1
InChIKey: JFDODRFXPHWIQC-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 203.29, ALogP 1.46, HBA 1, HBD 2, PSA 39.12, QED 0.78
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1cc(Cl)ccc1Cl
InChIKey: BIPIUYMBLRCNQD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 548.46, ALogP 6.03, HBA 8, HBD 1, PSA 98.48, QED 0.24
Compound (SMILES): O=C(O)Cc1cccc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)c1
InChIKey: KUGMLOJDIGSBHS-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 353.23, ALogP 4.65, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O)C(=O)O)CC1
InChIKey: KZVAPEDXJIAWSS-KEDSPCRTSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1987.46
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: UAFSZWRCJFMEBV-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 = 10 nM (pChEMBL 8)
Descriptors: MW 610.95, ALogP 6.6, HBA 3, HBD 1, PSA 100.48, QED 0.2
Compound (SMILES): Cc1cc(=O)n(-c2ccc(Br)cc2F)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: VKYMOXHMQKQNGG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 36.18 nM (pChEMBL 7.440000057220459)
Descriptors: MW 548.37, ALogP 5.37, HBA 7, HBD 1, PSA 91.04, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: YLQCHFDXDDZKEE-HNNXBMFYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.38, ALogP 1.52, HBA 5, HBD 2, PSA 100.63, QED 0.81
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(=O)n(C)n2)C(=O)CO3)ccc2c1COC2=O
InChIKey: RCNJOMUASKZMCI-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.51, ALogP 0.69, HBA 9, HBD 1, PSA 114.2, QED 0.65
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCCC4)c23)CC1
InChIKey: ZWZJNPPOVTYRFZ-SHTZXODSSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.48, ALogP 3.9, HBA 4, HBD 2, PSA 56.84, QED 0.89
Compound (SMILES): CCn1c(C(=O)N(C)CC(=O)O)ccc1C(CC)(CC)c1ccc(OCCC(O)(CC)CC)c(C)c1
InChIKey: LXPKJJIZZNQVDP-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 500.68, ALogP 5.4, HBA 5, HBD 2, PSA 92, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: ZUEIUQGEIFOZIJ-GCRLEYHISA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.57, ALogP 3.32, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CC(C)CC1C(=O)N=C(N)N1c1nc(NC(=N)N)nc(Nc2ccc(Nc3nc(NC(=N)N)nc(N4C(N)=NC(=O)C4C)n3)cc2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TUFMSNXPFKCPHN-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 644.67, ALogP -0.72, HBA 16, HBD 10, PSA 342.58, QED 0.1
Compound (SMILES): CN(c1ncc(C(N)=O)c2sc(-c3ccccc3)cc12)[C@H]1CCCNC1
InChIKey: QTKQQSVCNOBUED-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-induced G2/M phase arrest
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 366.49, ALogP 3.25, HBA 5, HBD 2, PSA 71.25, QED 0.74
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: OWAPVYBGILLXPH-RUZZFIIFSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 518.39, ALogP 1.94, HBA 10, HBD 3, PSA 122.39, QED 0.35
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2cccnc2)CC1
InChIKey: QLNGWBRTDBNWBV-QHCPKHFHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 507.59, ALogP 2.13, HBA 6, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): O=C(NCC(=O)N1CCC1)Nc1ccc2cnccc2c1
InChIKey: QCPGDLWMJUAXFS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.32, ALogP 1.59, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCC(=O)O)CC(=O)NO)cc1
InChIKey: XRAPSDRGPSESKE-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 332.33, ALogP -0.33, HBA 6, HBD 3, PSA 133.24, QED 0.44
Compound (SMILES): COc1cccc(C2CN(c3nc(-c4ccncn4)cc(=O)n3C)CCN2)c1.Cl
InChIKey: WJBRMQRUDRIZHD-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.44, ALogP 1.4, HBA 8, HBD 1, PSA 85.17, QED 0.73
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccnn4C)cc3n2)C[C@H](C)O1
InChIKey: SZQTVWKSEJRBCV-OKILXGFUSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 414.54, ALogP 2.54, HBA 9, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): Cl.Cl.NCc1cc(Oc2cccc(C(=O)N3CC[C@@H](N)C3)c2)nc(C(F)(F)F)c1
InChIKey: QOLRGZXXPUCRFH-FFXKMJQXSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 380.37, ALogP 2.52, HBA 5, HBD 2, PSA 94.47, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1O
InChIKey: SYENGXOBRPEQKE-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 351.45, ALogP 3.9, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CCCCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: KOVDRHIYPMJOOJ-QHCPKHFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.48, ALogP 4.98, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1
InChIKey: AUBIFSRYSKQIJW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.39, ALogP 3.99, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(N)nc3ccccc23)cc1OC
InChIKey: TYRCBQNNUVGAIN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 310.36, ALogP 2.84, HBA 6, HBD 2, PSA 82.29, QED 0.75
Compound (SMILES): CCc1cccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)c1
InChIKey: TTWDANGGQIAUPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 413.55, ALogP 5.42, HBA 4, HBD 3, PSA 61.87, QED 0.37
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccc(Br)cc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: ACORHKINDKWCEN-MBQJPOQHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 774.52, ALogP 11.64, HBA 4, HBD 2, PSA 83.14, QED 0.19
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)cc1
InChIKey: ADYCVLZJDBHIQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.57, ALogP 3.75, HBA 5, HBD 0, PSA 45.55, QED 0.64
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: OALZMAHAJXVZEH-CHHVJCJISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 340.29, ALogP 2.46, HBA 5, HBD 2, PSA 110.13, QED 0.8
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(=O)O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: IFAQYKLFNVLYEE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 504.56, ALogP 5.37, HBA 6, HBD 1, PSA 80.59, QED 0.42
Compound (SMILES): Cc1cn2c(=O)n(-c3ccc(O)cc3)nc2c(N)n1
InChIKey: AJSWBABABMMWJK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 5159 nM (pChEMBL 5.289999961853027)
Descriptors: MW 257.25, ALogP 0.48, HBA 7, HBD 2, PSA 98.44, QED 0.66
Compound (SMILES): O=C(Nc1ncco1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: JLKTXBZFZLVVTO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.21, ALogP 4.27, HBA 4, HBD 1, PSA 64.36, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1
InChIKey: WZWSGIKJEHXDIO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 294.4, ALogP 2.95, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(F)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: PWGOJUSCXLZCQN-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 3.73 nM (pChEMBL 8.430000305175781)
Descriptors: MW 441.43, ALogP 0.58, HBA 12, HBD 3, PSA 148.92, QED 0.39
Compound (SMILES): Nc1ccc2c(c1)Oc1c(N3CCOCC3)c(F)cc3c(=O)c(C(=O)O)cn-2c13
InChIKey: HLLKIMLVONAMSU-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2alpha assessed as reduction in enzyme-mediated decatenation using kinetoplast DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 397.36, ALogP 2.35, HBA 7, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): Fc1ccc(C2=NN(c3cccc(Cl)c3)C(c3cccc(Cl)c3Cl)C2)cc1
InChIKey: PKACGQSIJVNFML-UHFFFAOYSA-N
Target: Basic phospholipase A2 VRV-PL-VIIIa (SINGLE PROTEIN), Daboia russelii
UniProt: P59071
Assay: Inhibition of Vipera russelii venom sPLA2 using DMPC as substrate preincubated for 2 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.71, ALogP 7.14, HBA 2, HBD 0, PSA 15.6, QED 0.44
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@]21CC[C@@H](OC)[C@H](CC)C1
InChIKey: XWPKJWXXVQEOTC-STERQVHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 392.5, ALogP 3.45, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): O=c1nc(N/N=C/c2ccccc2Cl)c2cn[nH]c2[nH]1
InChIKey: XQKJMIWQJZBEMQ-LHHJGKSTSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) by SAR analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 288.7, ALogP 1.75, HBA 5, HBD 3, PSA 98.82, QED 0.5
Compound (SMILES): Cl.Cl.N=C(N)NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1Cl
InChIKey: YHAGWBYGXBRHER-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.83, ALogP 1.75, HBA 7, HBD 3, PSA 126.45, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N2CC(C(=O)O)Oc3ccccc32)cc1
InChIKey: YJJQLXIDSMWSDE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescein-labelled VER160364 from HSP90A (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 448.43, ALogP 2.87, HBA 6, HBD 3, PSA 127.61, QED 0.56
Compound (SMILES): Cn1cc2cc(C(=O)Nc3ccc(F)c(F)c3)ccc2n1
InChIKey: SQQXZJVTMWCPKH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAOA in Sprague-Dawley rat liver mitochondria using p-tyramine as substrate measured for 45 mins in presence of MAOB inhibitor selegiline by continuous fluorescence-based method
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 287.27, ALogP 3.1, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C1C[C@@H]2CS[C@]3(C(=O)Nc4cccc(Br)c43)[C@H](c3ccc(Br)cc3)[C@H]2CN1c1ccc(F)cc1
InChIKey: UQEXEEKWERCUOR-CDOHHPMZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 616.35, ALogP 6.7, HBA 3, HBD 1, PSA 49.41, QED 0.35
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: AGDIWSDYRLWGIC-OODQMOGOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 574.62, ALogP 3.16, HBA 11, HBD 0, PSA 140.73, QED 0.37
Compound (SMILES): CCCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: VFHCSNDHEQBRLY-SQJMNOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting method
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 427.97, ALogP 4.53, HBA 4, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SLLBQNVGZMNZFA-NYYWCZLTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase-1 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 919.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 332.38, ALogP 1.99, HBA 4, HBD 2, PSA 98.49, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(-c4nnn[nH]4)cs3)c2O)cc1
InChIKey: IOTLGQWIPMJGCQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 556.63, ALogP 3.79, HBA 10, HBD 3, PSA 165.56, QED 0.27
Compound (SMILES): O=C(O)CNCCC(=O)N1CCC(Nc2ccnc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIKey: IENGYTHWKOVKBG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 399.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.79, ALogP 1.44, HBA 12, HBD 6, PSA 174.25, QED 0.13
Compound (SMILES): O=C(Oc1ccccc1)c1c(-c2ccccc2)sc2c1CCCC2
InChIKey: XLWRSOKDLGQODT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by ADHP probe-based fluorescence assay
Measurement: IC50 = 61250 nM (pChEMBL 4.210000038146973)
Descriptors: MW 334.44, ALogP 5.51, HBA 3, HBD 0, PSA 26.3, QED 0.47
Compound (SMILES): CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3cc(F)c(F)c(F)c3)c(Cl)cc2Cl)CC1
InChIKey: JBILWOKMUZHDMA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.31, ALogP 3.6, HBA 4, HBD 1, PSA 69.72, QED 0.68