lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins in presence of TritonX-100 by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of PDE4C1 (314 to 639 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): COc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: XECNFIQZGOVHDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 460.5, ALogP 2.11, HBA 10, HBD 2, PSA 133.31, QED 0.44
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: QBKSQYKKBCLRQL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 392.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(c1ccncc1)CC21CCN(C)CC1
InChIKey: IYZWUSOUUMYDCN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.54, ALogP 4.78, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: ZTKSYVCVJBVTKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 638.75, ALogP 7.72, HBA 7, HBD 4, PSA 123.24, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: IJZSXLSNFXYHPP-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 444.46, ALogP 1.9, HBA 7, HBD 3, PSA 103.37, QED 0.44
Compound (SMILES): CCc1cnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)s1
InChIKey: LXZXVGSMWCZTFX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.47, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in daunorubicin fluorescence intensity using daunorubicin as tracer preincubated for 30 mins followed by daunorubicin addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)C2
InChIKey: NHVWMCWPUIILLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 343.38, ALogP 2.8, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): CC1(C)CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)CCO1
InChIKey: BEHQGEXZHODXBH-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 496.64, ALogP 3.75, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): CCc1cc(C(N)=O)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: GFCNXUTULWDBGG-UONOGXRCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.45, ALogP 2.69, HBA 6, HBD 2, PSA 106.14, QED 0.65
Compound (SMILES): COc1ncc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cccc(C#N)c3)O5)cc(C)cc2n1
InChIKey: YUYROUKMPYXWTE-QGZVFWFLSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293/Galpha15 cells assessed as inhibition of SFFLRR-NH2-induced calcium mobilization incubated for 30 mins by FLIPR assay
Measurement: IC50 > 3162 nM (pChEMBL 5.5)
Descriptors: MW 541.56, ALogP 5.79, HBA 9, HBD 1, PSA 119.25, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: UWOBPMVMWQVJPX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 489.54, ALogP 5.39, HBA 6, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PH1
Assay: Inhibition of human NOX5 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: IAGLNMAIIBVBIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 565.96, ALogP 5.51, HBA 6, HBD 3, PSA 128.34, QED 0.28
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Antagonist activity at CDYL2 chromodomain (unknown origin) using UNC4848 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cc(Cl)cs1
InChIKey: GDFHSPHEYAWOQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: SETXXAYIQFCFKP-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 681.71, ALogP 1.52, HBA 13, HBD 4, PSA 200.98, QED 0.06
Compound (SMILES): CC(C)(C)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: RQPCZFPKPWFTEG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 439.54, ALogP 3.67, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: BMNQBLWVHZKQRZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 604.69, ALogP 5.93, HBA 7, HBD 4, PSA 140.31, QED 0.16
Compound (SMILES): CCc1cc(C2=CCN(S(=O)(=O)N3CCCCC3)CC2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: GCPMPDFTOZPNDL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 494.67, ALogP 4.12, HBA 6, HBD 0, PSA 74.57, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccccc1-c1cn([C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)nn1)c1cc(F)c(F)c(F)c1
InChIKey: GPEPFTQECUTLPJ-MMXJFWRNSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to C-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 677.51, ALogP 4.24, HBA 10, HBD 4, PSA 146.8, QED 0.2
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-MHZLTWQESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Competitive inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed a inhibition constant incubated for 80 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKYFLFKYXLPHTH-ZWGRPSGYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 810.11, ALogP 2.78, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: VIJOPDRBSHJAAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 343.38, ALogP 3.22, HBA 6, HBD 0, PSA 49.39, QED 0.8
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)N(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: FOTAYVDKAXQYQD-MPYWOMABSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by sodium flux assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.56, ALogP 5.18, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cc(-c3ccccc3)cs2)c1
InChIKey: DNWYPUHSLKVZGL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 451.37, ALogP 4.8, HBA 4, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1
InChIKey: FAQODJYXCDGYQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810R mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 113.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 503.61, ALogP 4.56, HBA 8, HBD 0, PSA 72.2, QED 0.34
Compound (SMILES): Cl.O=C(Cc1nnn[nH]1)N1CCNCC1
InChIKey: KMSMPLBXUMZKNQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 196.21, ALogP -1.83, HBA 5, HBD 2, PSA 86.8, QED 0.58
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)C(C)CCC(=O)N3)n1
InChIKey: VVOCVQMGZCFXBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 385.49, ALogP 3.53, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: IRBFGSSWOWPJJC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 291.36, ALogP 3.17, HBA 5, HBD 0, PSA 57.74, QED 0.74
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1oc(=O)c2ccccc2c1-c1ccccc1
InChIKey: MBZHUFUPTXMORV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human PI3Kalpha using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.41, ALogP 3.88, HBA 7, HBD 2, PSA 117.83, QED 0.55
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: CUFMPOBFFYRJJJ-OKTHAEFNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 754.06, ALogP 2.75, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of N-terminal GST tagged recombinant human MAP4K2 (1 to 820 residues) expressed in Sf21 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc(I)cc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: ZGKHQKZROBUUSF-DHRITJCHSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 195.7 nM (pChEMBL 6.710000038146973)
Descriptors: MW 578.4, ALogP 2.35, HBA 10, HBD 1, PSA 143.17, QED 0.2
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWUSVJFHYGRQET-RZFJZAQRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 497.61, ALogP 4.67, HBA 6, HBD 2, PSA 83.92, QED 0.46
Compound (SMILES): CCc1ccccc1N(C)c1cc2c(ncn2C)c(NC)n1
InChIKey: ANVVLUDYKCJOJV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.39, ALogP 3.34, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CC2)nn1C
InChIKey: VZPHFOWXBRZJMX-OAHLLOKOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: LHHRWQSZVGBCHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human CD3-positive T cell assessed as induction of IL-2 secretion pretreated for 1 hr followed by incubation with anti-CD3/anti-CD28 and measured after 4 hrs by ELISA analysis
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 459.51, ALogP 2.15, HBA 10, HBD 3, PSA 136.11, QED 0.4
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)OC)n1
InChIKey: OADUWENFMBACLP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 382.4, ALogP 3.49, HBA 7, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CBCBXZCFWNODDR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam 1-hydroxylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)cc1
InChIKey: UUGNLYDIHGFQMG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of BRM in human A549 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCCC(=O)N3)n1
InChIKey: QJADPYJKEOIEJP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of His-tagged recombinant ARK1C4 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@@H]2C[C@@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-KGLIPLIRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: FTNSMOKGFFLCIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insNPG mutant (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.4, ALogP 4.1, HBA 7, HBD 0, PSA 86.03, QED 0.24
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: JGIREPPAQUZWMG-IVGYTVCNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 923.11, ALogP 3.69, HBA 14, HBD 6, PSA 231.03, QED 0.05
Compound (SMILES): CC(F)CNCCCCN.Cl.Cl
InChIKey: GQLJIPPKKPDBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 148.22, ALogP 0.67, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-UONOGXRCSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(=O)(=O)C(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NFLGCKHAJJOCHT-SFHVURJKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 506.68, ALogP 3.69, HBA 8, HBD 2, PSA 110.16, QED 0.43
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C#N)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WKJZSNQKTRQBMM-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: NHOOHHMUQBVSHS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition for 30 mins and measured following trypsin addition for 30 mins by fluorescence based analysis
Measurement: IC50 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: USFFSKHENBDSKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.38, ALogP 1.51, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: CLJXUJBWEOIYPG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of HDAC11 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 693.77, ALogP 2.72, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.37, ALogP 1.3, HBA 6, HBD 3, PSA 112.41, QED 0.7
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: GERUIBRAQJUVIF-GASCZTMLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.62, ALogP 1.8, HBA 10, HBD 2, PSA 135.52, QED 0.48
Compound (SMILES): N#CCCN(Cc1ccncc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CSBDCFBMYSMSMK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)-mediated LIMK2 phosphorylation using cofilin as substrate by RapidFire assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.49, ALogP 3.44, HBA 5, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIKey: ZITGMEASRPIFLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA-VII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O
InChIKey: QDAIZYBMTXCMDS-WSVATBPTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of polyHis-tagged recombinant human TCPTP (1 to 415 residues) extracted from Escherichia coli BL21 (DE3) pLysS using p-nitro-phenyl phosphate as substrate assessed as substrate hydrolysis by measuring p-nitrophenolate release by absorbance based analysis
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 461.33, ALogP 5.12, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): CN(CC(F)CCl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IMWMHDNSNSRBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.73, ALogP 1.79, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): CC(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZOKXGWLFPXEOFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP 2.63, HBA 6, HBD 0, PSA 117.9, QED 0.33
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(F)cc2)c1
InChIKey: HHOZGEPOIPPTLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BuChE (unknown origin) assessed as equilibrium dissociation constant at 100 to 1000 nM incubated for 60 mins
Measurement: Kd = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.34, ALogP 3.67, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)B(O)OCC2
InChIKey: KSLYOAYMEHCMIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 920.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 192.97
Compound (SMILES): Nc1c(-c2ccc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: MKTDTVNSMKCRFX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(F)n3)cs2)c1
InChIKey: BGAVTWSYSCFTDV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 423.45, ALogP 1.32, HBA 8, HBD 2, PSA 123.05, QED 0.58
Compound (SMILES): CCCCCC(=O)Nc1nc(C)c(-c2ccc(OC)c(S(=O)(=O)NCc3ccc(F)cc3F)c2)s1
InChIKey: MOUQYNRIEHVZNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 523.63, ALogP 5.4, HBA 6, HBD 2, PSA 97.39, QED 0.33
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nccs1
InChIKey: WRKPIAIMXOPJDB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 362.44, ALogP 2.38, HBA 8, HBD 3, PSA 122.89, QED 0.64
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1
InChIKey: GXRJVYGQDVQTHK-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 2.11, HBA 7, HBD 4, PSA 155.75, QED 0.31
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: WPEVDVYWRLMDBP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M/C797S mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 586.65, ALogP 5.77, HBA 6, HBD 4, PSA 140.31, QED 0.18
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of His-tagged SHP1 (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B2 (10 to 487 residues) (unknown origin) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): COc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: XECNFIQZGOVHDR-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.5, ALogP 2.11, HBA 10, HBD 2, PSA 133.31, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)N(c1ccncc1)CC21CCN(C)CC1
InChIKey: IYZWUSOUUMYDCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 415.54, ALogP 4.78, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): CCc1cnc(N2Cc3ccc(-c4ccccc4-c4nnn[nH]4)cc3C2)s1
InChIKey: LXZXVGSMWCZTFX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Displacement of FITC-labeled tracer from Lumi4 Tb-labeled BLT2 (unknown origin) expressed in CHO-K1 cells incubated for 1 hrs by Tag-lite displacement based HTRF assay
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.47, ALogP 4.07, HBA 6, HBD 1, PSA 70.59, QED 0.58
Compound (SMILES): CC(C(=O)Nc1ccc(F)cc1)n1nc(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMLGZURHPIAHIZ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 in human NCI-H69AR cells assessed as increase in rhodamine123 fluorescence intensity using rhodamine123 as tracer preincubated for 30 mins followed by rhodamine 123 addition and measured for 180 mins by flow cytometry
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.43, ALogP 4.63, HBA 4, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MUUKZGHKNDQVRC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at LXRbeta (unknown origin) transfected in green monkey CV-1 cells co-transfected with NHR responsive luciferase reporter incubated for 18 hrs by luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.35, ALogP 7.47, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cnc(-c2ccnc(C(C)(C)O)n2)c(F)c1-n1c(C)cc(O[C@@H](C)c2ncc(F)cc2F)c(C)c1=O
InChIKey: AESOSTSZSWVMQY-INIZCTEOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADP by LC-MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 525.53, ALogP 4.79, HBA 8, HBD 1, PSA 103.02, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: UWOBPMVMWQVJPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.54, ALogP 5.39, HBA 6, HBD 2, PSA 111.61, QED 0.3
Compound (SMILES): CCCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: MIXKURGYHPUCQG-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of PMA by cytochrome c reduction assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.51, ALogP 3.7, HBA 9, HBD 1, PSA 111.62, QED 0.38
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3ccccc3C(F)(F)F)SC2=S)cc1
InChIKey: AYWMAOBDHZWFAG-GDNBJRDFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.43, ALogP 5.12, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc([C@H]3CC[C@H](CN4CCC(c5ccc6c(c5)-n5c(nc(=O)c7c(Cl)cccc75)C65CCCCC5)CC4)CC3)nn2)C(C)(C)C)cc1
InChIKey: BVUYRGJLEBFFDR-ORLXDOOTSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1095.86
Compound (SMILES): O=c1cccccc1OCc1ccccc1[N+](=O)[O-]
InChIKey: GUHSTALJCPCBCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: MBIZZDYZILKRDE-UHFFFAOYSA-N
Target: M-phase phosphoprotein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99549
Assay: Antagonist activity at MPP8 chromodomain (unknown origin) using p42 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 629.89, ALogP 5.89, HBA 9, HBD 1, PSA 69.23, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: JEHSWMKPHPDWMO-RVMZIBIISA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins in presence of TritonX-100 by spectrophotometric analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 586.07, ALogP 4.24, HBA 6, HBD 4, PSA 150.9, QED 0.23
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKYFLFKYXLPHTH-ZWGRPSGYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 810.11, ALogP 2.78, HBA 7, HBD 8, PSA 202.83, QED 0.04
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIKey: VIJOPDRBSHJAAZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]-prazosin from adrenergic alpha-1 receptor in rat cerebral cortex incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 134.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 343.38, ALogP 3.22, HBA 6, HBD 0, PSA 49.39, QED 0.8
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: CUFMPOBFFYRJJJ-OKTHAEFNSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 754.06, ALogP 2.75, HBA 6, HBD 8, PSA 185.15, QED 0.05
Compound (SMILES): O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12
InChIKey: FHMXXBCVBMXMSE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GST-tagged recombinant human MAP4K3 (1 to 380 residues) extracted from Baculovirus infected Sf9 insect cells preincubated for 10 min followed by fluorescein PKC and ATP addition and measured after 90 min by Envision2104 Multilabel Reader analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 556.62, ALogP 5.56, HBA 7, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): Cc1c(-c2nc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)ncc2F)c(C2CC2)nn1C
InChIKey: VZPHFOWXBRZJMX-OAHLLOKOSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.56, ALogP 4.53, HBA 7, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: LHHRWQSZVGBCHK-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 459.51, ALogP 2.15, HBA 10, HBD 3, PSA 136.11, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CBCBXZCFWNODDR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 504.55, ALogP 5.09, HBA 7, HBD 2, PSA 124.5, QED 0.3