lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN4CC[C@@H](F)C4)[nH]c3c2=O)c1)C1CCC1
InChIKey: LAAXLXLHAXVOQV-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Displacement of fluorescent tracer from C-CBL (46 to 435 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.45, ALogP 4.69, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): CC#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: DWPYAYVYHSTXSX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 412.49, ALogP 3.47, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1)NC1CC1
InChIKey: LWCCHINQKBWHPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 467.48, ALogP 4.56, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCN(C(=S)SCCCN6CCOCC6)CC5)cc4)ncc3C(F)(F)F)c21
InChIKey: NEGJJUZTNLUJIX-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 672.8, ALogP 6.02, HBA 10, HBD 1, PSA 83.06, QED 0.21
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: YMDQBPXTDCAFBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5COC6)CC4)n3-2)OCCO1
InChIKey: NXVJWZYASJUIEQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.98, ALogP 4.18, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: BWQOXUJZBYBTGH-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.47, ALogP 5.26, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCC(c1cn(-c2cn[nH]c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: RJGWDGUUIJWPCS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 2511 nM (pChEMBL 5.599999904632568)
Descriptors: MW 512.36, ALogP 3.71, HBA 10, HBD 1, PSA 121.33, QED 0.35
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)oc2c1
InChIKey: ZGIIFQVVDVTVNY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359.4, ALogP 3.18, HBA 5, HBD 1, PSA 85.61, QED 0.77
Compound (SMILES): O=c1c(N2CCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: PPZAOFVSJHNVEH-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of Nuak1 in HEK293 cells preincubated for 2 hrs followed by substrate addition measured after 3 mins by NanoBRET Target Occupancy assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.45, ALogP 2.76, HBA 8, HBD 0, PSA 81.21, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1
InChIKey: NBXCFKVBKPLSNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) preincubated for 10 mins followed by addition of peptide solution by caliper mobility shift assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 490.46, ALogP 2.45, HBA 9, HBD 3, PSA 147.39, QED 0.37
Compound (SMILES): CCn1ccc2c([C@](C)(O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: GJUBNNHMAPSYKV-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.79, ALogP 3.08, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: QSIYKWSCESSUTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 3396.5 nM (pChEMBL 5.46999979019165)
Descriptors: MW 429.52, ALogP 5.65, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: UPMVDATXWHFFSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (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 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.5, HBA 5, HBD 1, PSA 89.21, QED 0.88
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)C2CCCC2)n1
InChIKey: WQHSJQGNFMZVGY-GFCCVEGCSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(C)C)cc1
InChIKey: ZROYOGDCXUTSFM-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-HHHXNRCGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 2747 nM (pChEMBL 5.559999942779541)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
InChIKey: KXUBSQUYDKKQTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 508.55, ALogP 3.14, HBA 11, HBD 1, PSA 126.56, QED 0.34
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(CCOC)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: CVYNSTUALRIRLA-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 544.7, ALogP 4.82, HBA 8, HBD 1, PSA 86.44, QED 0.26
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnnn3C)nc(N)c2cn1
InChIKey: PWVRTSVJGQTRIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 335.38, ALogP 1.79, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: HMXPOJGLAJVACD-PZBUJYQLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 991.1, ALogP 5.99, HBA 14, HBD 3, PSA 207.53, QED 0.08
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCCCCCCCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1.O=C(O)C(F)(F)F
InChIKey: NVXOXNOFALEMQD-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 740.3, ALogP 4.65, HBA 9, HBD 5, PSA 193.2, QED 0.05
Compound (SMILES): CNCCN1CC2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: YLSFPSADRKFVTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 228.11 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.6, ALogP 3.61, HBA 8, HBD 3, PSA 95.82, QED 0.35
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: STGMSTZSBJPAMZ-YRLQYNNYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 970.95, ALogP 3.49, HBA 14, HBD 5, PSA 247.49, QED 0.06
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: NDZMOXYPYAVMQI-PKTZIBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli using p-nitrophenyl phosphate as substrate incubated for 30 mins by absorbance based analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.58, ALogP 6.77, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCC(c1cn(-c2cn[nH]c2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: OTNFQYMFVVMNKN-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 23401 nM (pChEMBL 4.630000114440918)
Descriptors: MW 483.32, ALogP 3.1, HBA 10, HBD 1, PSA 124.99, QED 0.39
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(Cl)c4)C3)N3CCN=C23)cc1
InChIKey: OBZXMJPCZKMOSH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 642.1 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.94, ALogP 2.63, HBA 6, HBD 2, PSA 88.48, QED 0.52
Compound (SMILES): COc1cn(-c2ccc3c(c2)n(C)c(=O)n3C)c(=O)n([C@@H]2CCc3c2cccc3C(F)(F)F)c1=O
InChIKey: VTYWHEYWJDZIAH-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 486.45, ALogP 2.75, HBA 8, HBD 0, PSA 80.16, QED 0.45
Compound (SMILES): CCc1nc(CC)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: OOSMQZUYFREHSP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 32.91 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.63, ALogP 7.23, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: HYTJCQTZRDYIGM-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.31, ALogP 4.74, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2/C=C/c2cccc(C(F)(F)F)c2)cc1)NC1CC1
InChIKey: JLVCMRATVYNWRY-NYYWCZLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 537.49, ALogP 6.35, HBA 5, HBD 3, PSA 109, QED 0.24
Compound (SMILES): N[C@H](C(=O)O)[C@@H](N)CCCB(O)O
InChIKey: MNVONEADEHOMGU-WHFBIAKZSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 190.01
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2ccccc2F)c1
InChIKey: PXBZXYFITBBLGZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.74, ALogP 4.68, HBA 6, HBD 1, PSA 93.95, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4c(F)cccc4F)c3)c(=O)c2c1
InChIKey: GHBVLILIUCLYKI-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 560.39, ALogP 4.18, HBA 7, HBD 1, PSA 115.2, QED 0.37
Compound (SMILES): O=C(Nc1ccc(C2CC2)cc1C(=O)O)c1ccc(-c2cccc3ccccc23)o1
InChIKey: IJCWEMQJJGJUNA-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 397.43, ALogP 5.93, HBA 3, HBD 2, PSA 79.54, QED 0.44
Compound (SMILES): Oc1c(F)c(F)c(-c2c(F)c(F)c(O)c(F)c2F)c(F)c1F
InChIKey: MOFZHBRFFAIMKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.13, ALogP 3.88, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: TTYRZGLJJRXFMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by ELLman's method
Measurement: IC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 598.1, ALogP 6.36, HBA 7, HBD 4, PSA 128.62, QED 0.15
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3ccccc3C)cc2)c2c(N)noc2n1
InChIKey: AHPVKELZLLHZKB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 261.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.43, ALogP 4.27, HBA 5, HBD 2, PSA 94.04, QED 0.56
Compound (SMILES): Fc1ccc(Cc2nnc(Sc3ccc(F)cc3)n2CCCc2c[nH]cn2)cc1
InChIKey: OQEWMIDGAKDPBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 411.48, ALogP 4.65, HBA 5, HBD 1, PSA 59.39, QED 0.46
Compound (SMILES): Cc1nn(C2(C#N)CC2)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: TUDWPNWFIZWQOZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 454.5, ALogP 2.66, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): COc1cn(C(Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): C[C@@H](O)CC[C@H](C)Oc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)nn1
InChIKey: VXBUIEBBLRYYRO-KGLIPLIRSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to WEE1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 515.4, ALogP 4.76, HBA 9, HBD 2, PSA 115.05, QED 0.35
Compound (SMILES): C[C@H](NC(=O)c1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: SCKCSBWLRKZBCZ-ZDUSSCGKSA-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 C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 351.43, ALogP 3.57, HBA 4, HBD 2, PSA 71.09, QED 0.74
Compound (SMILES): COC[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: PYJLURCNIRYCOE-BQBZGAKWSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 219.05
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)n2cncc12
InChIKey: WRFMHFPDBJJBHG-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 374.44, ALogP 4.48, HBA 5, HBD 1, PSA 65.44, QED 0.66
Compound (SMILES): Cc1c(-c2nnc(S)n2N=Cc2ccc(F)cc2)cnn1-c1ccc(S(C)(=O)=O)cc1
InChIKey: LLTQIUGVKZYADU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate by fluorescence based analysis
Measurement: IC50 = 1521 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.53, ALogP 3.15, HBA 9, HBD 1, PSA 95.03, QED 0.37
Compound (SMILES): O/N=C(\Cc1ccc(Br)cc1)c1ccc(O)cc1O
InChIKey: FWPXBKAQCQNVFM-DTQAZKPQSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 322.16, ALogP 3.28, HBA 4, HBD 3, PSA 73.05, QED 0.46
Compound (SMILES): c1cc2c(s1)CCN1CCNCC21
InChIKey: NLRRDRKYIZDCSD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): COc1cccc2c(N3CCC4(CC(NS(N)(=O)=O)C4)C3)ncnc12
InChIKey: UUKMEWBYGRXRMK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 5.06 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.44, ALogP 0.79, HBA 6, HBD 2, PSA 110.44, QED 0.83
Compound (SMILES): O=C1CC(=O)N(c2ccc(NC(=O)c3ccccc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: IVOOYZCQKSALTQ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439.45, ALogP 5.24, HBA 3, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1cn(Cc2cc(-c3ccc(N)nc3)ccn2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: OWQGFEXIAHMGNW-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of PKal (unknown origin) using H-D-Pro-Phe-Arg-pNA.2HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1
InChIKey: ANURDWPGRCCKGP-QFIPXVFZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using fluorogenic RHKK(Ac) as substrate
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.58, ALogP 3.61, HBA 7, HBD 3, PSA 109.16, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCCC(=O)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: PCFCHOBKEYTSLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 585.66, ALogP 1.69, HBA 8, HBD 3, PSA 155.04, QED 0.3
Compound (SMILES): N#Cc1nccc(C(=O)NCc2c[nH]c3ccc(OCc4ccccc4)cc23)n1
InChIKey: CSJWMLNIKZUZAI-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.41, ALogP 3.34, HBA 5, HBD 2, PSA 103.69, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H]1C(=O)N(Cc2ccc(OC)c3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N12
InChIKey: ZCPTWZWAPHZUMM-UODBTFMRSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using FITC-casein as substrate assessed as substrate hydrolysis preincubated for 60 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 548.61, ALogP 4.52, HBA 4, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): O=C(O)c1ccc(COc2ccc(/C=C3/SC(=S)N(c4ccc(Cl)cc4)C3=O)cc2)cc1
InChIKey: NIROBCWXLRHHDZ-FYJGNVAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin)
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 481.98, ALogP 6.02, HBA 5, HBD 1, PSA 66.84, QED 0.34
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCN(C3COC3)CC2)c(C(N)=O)nc1-c1cccc2c1ncn2C
InChIKey: IKGOYMIPWBVCQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 554.66, ALogP 3.02, HBA 10, HBD 2, PSA 123.66, QED 0.37
Compound (SMILES): O=C(c1ccc(S(=O)(=O)Nc2ccccc2)cc1)N(Cc1ccc(N2CCOCC2)cn1)CC1CC1
InChIKey: RVOZRDFMNXGBCQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2 (unknown origin) using cofilin as substrate by RapidFire assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.63, ALogP 3.77, HBA 6, HBD 1, PSA 91.84, QED 0.48
Compound (SMILES): Cc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: CXXWXVXAFPWDMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): COc1cn(Cc2cn(-c3ccccc3C(=O)O)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: OKXAHDIYQIKLPO-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 11582 nM (pChEMBL 4.940000057220459)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): Cc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: HCDQTZPBDDJMAV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: NLHCTZMWUXFUOB-FNLKRUPLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.61, ALogP 3.07, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: JZYHQVKFYFKUPJ-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.77, ALogP 3.94, HBA 6, HBD 1, PSA 72.94, QED 0.59
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2Cl)nc(N(C)C)[nH]c1=O
InChIKey: HPEMJQIDOBKCJG-UHFFFAOYSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Binding affinity to HIV-1 reverse transcriptase K103N mutant assessed as inhibition constant
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 309.77, ALogP 3.09, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C(=O)NC3CCC(Nc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cn2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
InChIKey: NKSVQPQJZWJRLO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 (unknown origin) by ADP-glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 841.86, ALogP 4.48, HBA 14, HBD 6, PSA 238.63, QED 0.1
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccc(Cl)c(Cl)c1
InChIKey: KAKUASCLICGUOE-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.94, ALogP 5.83, HBA 3, HBD 2, PSA 57.53, QED 0.34
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(Cl)c1.O=C(O)C(=O)O
InChIKey: AOJZTPQEXHAKQJ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(O)cc2)C1=O)Nc1nccs1
InChIKey: MVNYBOJLGGJSSZ-XFFZJAGNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 361.4, ALogP 2.52, HBA 7, HBD 2, PSA 99.6, QED 0.81
Compound (SMILES): O=C(CO)NC1CC1
InChIKey: CDMWWSWVOOAADG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 115.13, ALogP -0.74, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): COC1(c2ccccc2)CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: YPDVAWUMUBOSFQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at -80 mV holding potential measured for 7 to 10 mins by automated patch clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 466.97, ALogP 3.9, HBA 7, HBD 0, PSA 61.64, QED 0.58
Compound (SMILES): CC(F)(F)CNCCCCN1C(=O)c2ccccc2C1=O
InChIKey: DMVZKMPWKOFUHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 296.32, ALogP 2.31, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCC(=O)N3CCC(C(=O)Nc4ncc(SCc5ncc(C(C)(C)C)o5)s4)CC3)=[N+]1[B-]2(F)F
InChIKey: MPRHHEGRKYHTOE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Binding affinity to GST-tagged human GSK3A assessed as dissociation constant incubated for 90 mins by TR-FRET assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 654.62
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCN(C)CC2)c1
InChIKey: LDVQJDQGUZDRLL-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 467.4, ALogP 4.5, HBA 4, HBD 3, PSA 86.46, QED 0.56
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(C(C)(C)C)c3)n2)n1
InChIKey: YLPRWACMXSFOJD-MRXNPFEDSA-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 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 482.61, ALogP 3.36, HBA 8, HBD 2, PSA 101.38, QED 0.56
Compound (SMILES): Brc1cccc2cc[nH]c12
InChIKey: RDSVSEFWZUWZHW-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): Oc1ccc2c(c1)SC[C@H](c1cc(F)c(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1
InChIKey: NEUDNGDTVZRYIB-AJTFRIOCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 503.56, ALogP 6.11, HBA 4, HBD 1, PSA 32.7, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4[nH]ccc34)n2)cc1
InChIKey: WXGCFZZMCWLJBI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of wild type partial length human Aurora B (D25 to A303 residues) expressed in mammalian expression system by KINOMEscan analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(COCC(=O)N4CCC(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: IGZCOKLFDGAGAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 998.1, ALogP 4.55, HBA 14, HBD 2, PSA 198.05, QED 0.15
Compound (SMILES): O=C(Nc1cc2[nH]c(CN3CCC3C3CC3)cc2cn1)c1ccc2nncn2c1
InChIKey: WLGZEOGMYIWZFE-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of ENL YEATS domain (unknown origin) (1 to 148 residues) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 387.45, ALogP 2.84, HBA 6, HBD 2, PSA 91.21, QED 0.55
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: PBAXCEHIZFCZOJ-RDGATRHJSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 467.59, ALogP 4.7, HBA 5, HBD 2, PSA 74.69, QED 0.49
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5cccnc5)ccc43)cc2)on1
InChIKey: UZFCPSPNHGBVLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.84, QED 0.38
Compound (SMILES): N#Cc1nccc(C(=O)NCc2nn(C(=O)Cc3ccccc3)c3ccccc23)n1
InChIKey: MAJYATZCQMVMTI-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub2 (SINGLE PROTEIN), Chlamydia trachomatis
UniProt: O84875
Assay: Inhibition of Chlamydia trachomatis DUB2 incubated for 60 mins
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 396.41, ALogP 2.51, HBA 7, HBD 1, PSA 113.56, QED 0.55
Compound (SMILES): CCNC(=O)[C@H]1C[C@H](n2nc(-c3noc(C4CC4)c3-c3ccccn3)c3c(N)ncnc32)C1
InChIKey: YWSFXWDQFJRNQX-HDJSIYSDSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.5, ALogP 3.09, HBA 9, HBD 2, PSA 137.64, QED 0.46
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: AIZUZOZYGWNPIO-HHHXNRCGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 628.48, ALogP 5.52, HBA 10, HBD 1, PSA 129.95, QED 0.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(SCc2ccccc2)cc1Cl
InChIKey: MSOFNHNEFWQIAM-WYMPLXKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 504.98, ALogP 3.95, HBA 7, HBD 2, PSA 144.76, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIKey: YCMZDSUIIHFDEF-UHFFFAOYSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Inhibition of C-terminal FLAG-tagged human NTCP transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 510.94, ALogP 2.95, HBA 7, HBD 3, PSA 178.57, QED 0.32
Compound (SMILES): CCCCCn1nc(-c2cccs2)cc1C(=O)NC(C)(C)CO
InChIKey: AANAMPFXBMNIFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.47, ALogP 3.3, HBA 5, HBD 2, PSA 67.15, QED 0.73
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCCCCCN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: PUWIOAJVRUCQTR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1039.2
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: HVAPPUHMKITFPM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 602.68, ALogP 5.87, HBA 7, HBD 3, PSA 137.15, QED 0.15
Compound (SMILES): N#Cc1ccc(Cn2c3ccc(Cl)cc3c3cc(C(=O)NCc4ccccn4)ncc32)cc1
InChIKey: BDHRUEDKFUTDIH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Binding affinity to full length N-terminal his-tagged SIRT6 (unknown origin) assessed as dissociation constant by MST analysis
Measurement: Kd = 16470 nM (pChEMBL 4.78000020980835)
Descriptors: MW 451.92, ALogP 5.09, HBA 5, HBD 1, PSA 83.6, QED 0.4
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: RDTXPMPRABUDKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 156.2 nM (pChEMBL 6.809999942779541)
Descriptors: MW 285.34, ALogP 3.14, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): CCc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
InChIKey: IGEVGGNBUIMOHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 620.71, ALogP 7.56, HBA 6, HBD 4, PSA 123.24, QED 0.13
Compound (SMILES): Clc1ccc(Sc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1Cl
InChIKey: OZLVMCXPVIUXRY-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.43, ALogP 6.16, HBA 5, HBD 2, PSA 75.18, QED 0.28
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCNCC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: JGNFNCDLYMUAKT-WMPKNSHKSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to N-terminal GST/His-tagged recombinant human RET G810R mutant extracted from Sf9 insect cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 550.67, ALogP 3.51, HBA 10, HBD 1, PSA 103.84, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1
InChIKey: KRGYOKDESCSWCU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 490.52, ALogP 4.78, HBA 7, HBD 2, PSA 124.5, QED 0.32
Compound (SMILES): N#CC1=C2N=C(N)c3ccccc3N2C2=C(C(=O)CCC2)C1c1ccc(-c2ccccc2)cc1
InChIKey: HRXRHHQSLLMHJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Competitive inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells assessed as inhibition constant by Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 442.52, ALogP 5.42, HBA 5, HBD 1, PSA 82.48, QED 0.57
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1
InChIKey: XIHWXLMTXSNNMJ-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 540.53, ALogP 5.53, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): CC[C@@H]1CCCN1Cc1cc2c(Cl)cn(-c3cccc([C@H](c4nncn4C)C4CCC4)c3)c(=O)c2[nH]1
InChIKey: CGROEJHYEJVTQQ-PXDATVDWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of CBL-B in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 505.07, ALogP 5.41, HBA 6, HBD 1, PSA 71.74, QED 0.37