lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VGACDWUYMXZPME-FAIXQHPJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 834.01, ALogP 8.12, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: LYISLTYEXFTYAC-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 in human HeLa cells nuclear extract using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.5, ALogP 2.67, HBA 7, HBD 4, PSA 150.7, QED 0.29
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: GHAZMUIBGZEWFT-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 488.6, ALogP 4.49, HBA 4, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of full-length N-terminal GST-tagged human CDK9 (1 to 372 residues) /His-tagged Cyclin T1 (1 to 726 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 9828 nM (pChEMBL 5.010000228881836)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: HIVNTSBODORYCD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LCXGTBTWPLARED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 583.72, ALogP 3.75, HBA 9, HBD 3, PSA 122.94, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant CA5A assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 249.3 nM (pChEMBL 6.599999904632568)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)N4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FKJMSMIEMANZKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his6-tagged human BRD4 BD2 incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 188.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 709.88, ALogP 3.83, HBA 10, HBD 2, PSA 137.7, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: URFAKYZLKBBOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 517.63, ALogP 2.57, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C(C)C)n(C)n3)n2)c1
InChIKey: RNCXFXFWRDSWIB-LJQANCHMSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.51, ALogP 2.98, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 560.69, ALogP 3.53, HBA 6, HBD 2, PSA 144.07, QED 0.37
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ncc(CNc3ccccc3)s2)cc1
InChIKey: JZPSEMSTEACWBZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.56, ALogP 4.52, HBA 6, HBD 4, PSA 109.14, QED 0.29
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of C-terminal 6-His tagged recombinant full-length human CDK7/recombinant full-length human Cyclin H/N-terminal GST-tagged recombinant full-length human MAT1 expressed in baculovirus infected Sf21 insect cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin) using Lys-Ala-pNA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1243.45
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells co-expressing CRE-luciferase plasmid assessed as inhibition of NECA-stimulated luciferase expression preincubated with compound for 0.5 hrs followed by NECA stimulation and measured after 4 hrs by luciferase based CRE reporter assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: QKRZJXDMGANBTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 435.5, ALogP 1.97, HBA 5, HBD 3, PSA 110.52, QED 0.49
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin using Boc-RVRR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): CC(C)CN1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3ccccn3)CC2)C[C@@H]1C
InChIKey: KYCOIXNLEBVXEA-OFVILXPXSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 441.06, ALogP 4.98, HBA 4, HBD 0, PSA 22.61, QED 0.63
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccc(F)c(F)c4)CC[C@@H]32)N1
InChIKey: GVBUCTDNZRCASG-JXFKEZNVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 120 mins by competition binding based scintillation counter analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 399.44, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human C-terminal His tagged CHIT1 expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N',N''-triacetylchitotrioside as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: GSQQBKSLWAPFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.65, ALogP 3.38, HBA 6, HBD 2, PSA 144.07, QED 0.29
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 84.13 nM (pChEMBL 7.079999923706055)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ITIWHZVWQLRWSO-ROAQSGRJSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Mus musculus
UniProt: Q3URK3
Assay: Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) expressed in baculovirus expression system using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 9 mins by Alphascreen assay
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2251.6
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 = 75.05 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Br)c1
InChIKey: OHHFOOCVKDPXHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.67
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: FSPHBGBBLSBNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)cc2oc1=O
InChIKey: RRRIMCCCKPSRSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 464.43, ALogP 1.77, HBA 8, HBD 2, PSA 155, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AZYKYQHQEWLRAS-LDBQJEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1276.51
Compound (SMILES): O=c1cc(-c2cccc(Br)c2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: LUSHYHXJHHQYKW-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to human His-tagged RAD51 monomeric form assessed as dissociation constant by 19F T2-NMR spectroscopy
Measurement: Kd = 99600 nM (pChEMBL 4)
Descriptors: MW 358.12, ALogP 3.47, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: SDUOZJAZIXDCQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.36, ALogP 2.95, HBA 4, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: AYUIWEJHSKEPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Mus musculus
UniProt: P52332
Assay: Inhibition of JAK1 in mouse Ba/F3-TEL-JAK1 cells assessed as inhibition of JAK1-driven cell growth incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: STUPNIAINVIMMB-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in B cells incubated for 30 mins by flow cytometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 435.57, ALogP 4.28, HBA 6, HBD 2, PSA 82.62, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YAVLOLUBQRHBBR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 361.32, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GDKSDPBBGUPQCM-UHFFFAOYSA-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 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: KNPLSRBVKFTLQU-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 V555M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 475.55, ALogP 1.59, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
InChIKey: NRCYDDLRPFXMNA-NYHFZMIOSA-N
Target: ATP-sensitive inward rectifier potassium channel 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P78508
Assay: Inhibition of Kir 4.1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.36, HBA 9, HBD 1, PSA 108.96, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: PJDJUXUYWFQJHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.44, ALogP 0.69, HBA 5, HBD 3, PSA 110.52, QED 0.54
Compound (SMILES): O=C(NO)c1ccsc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1Cl
InChIKey: SGAPFIIMUCHBHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 26.68 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.92, ALogP 3.63, HBA 9, HBD 4, PSA 111.64, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIKey: VKHLPLUBXYRROX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 505.57, ALogP 1.63, HBA 7, HBD 2, PSA 156.96, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
InChIKey: NJLMIILZNLZZFW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type human RET by KINOMEscan assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 454.53, ALogP 4.89, HBA 7, HBD 1, PSA 90.77, QED 0.41
Compound (SMILES): COC1=CC2C[C@@H]3c4cc(O)c(OC)cc4CCN3CC2C=C1O
InChIKey: OYYAWRVAKORPPE-SSDMNJCBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2S receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 329.4, ALogP 2.92, HBA 5, HBD 2, PSA 62.16, QED 0.87
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)c1cccn1Cc1ccc(F)cc1
InChIKey: MOCKMOFBWFOOIM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as reduction in NKH-477 induced cAMP production by chemiluminescence based cAMP hunter assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 370.43, ALogP 5.59, HBA 2, HBD 1, PSA 34.03, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: AVZAKRMYVPBYAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-glo plus luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.62, ALogP 3.59, HBA 10, HBD 2, PSA 131.04, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
InChIKey: DTKUCLQUYAXXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 70.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 408.82, ALogP 2.35, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1/C=N/N=C1/SC(CC(=O)O)C(=O)N1c1cccc2ccccc12
InChIKey: YFZQQBMUCPICOL-XRVWYUAESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) fluorescence based analysis
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 475.57, ALogP 5.29, HBA 6, HBD 2, PSA 102.56, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: BHHNMIWMYJBSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 515.59, ALogP 3.08, HBA 8, HBD 1, PSA 132.38, QED 0.51
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IJVADXDMSROAMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.51, ALogP 1.83, HBA 5, HBD 3, PSA 110.52, QED 0.5
Compound (SMILES): CC(=O)C1=C(C)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: UPJCLKKASYEIIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 309.35, ALogP 0.55, HBA 4, HBD 3, PSA 118.36, QED 0.76
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: LYISLTYEXFTYAC-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 in human HeLa cells nuclear extract using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.5, ALogP 2.67, HBA 7, HBD 4, PSA 150.7, QED 0.29
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: GHAZMUIBGZEWFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 488.6, ALogP 4.49, HBA 4, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of full-length N-terminal GST-tagged human GSK3alpha (1 to 483 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 40890 nM (pChEMBL 4.389999866485596)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human recombinant CA5B assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 153.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: URFAKYZLKBBOET-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 517.63, ALogP 2.57, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-tagged full length human CDK9 (1 to 372 residues)/His-tagged human Cyclin T1 (1 to 726 residues) expressed in baculovirus infected Sf21 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): COC(CF)COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
InChIKey: SAMIYVQLNQQZGC-CFMCSPIPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using N-succinyl-Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.42, ALogP 2.09, HBA 6, HBD 1, PSA 104.55, QED 0.66
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(CCNC(=N)N)nn3)CN2C1=O
InChIKey: HNVXASMBDVOKKN-SQASVEABSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1243.45
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine 2B receptor expressed in HEK293 cells co-expressing CRE-luciferase plasmid assessed as inhibition of NECA-stimulated luciferase expression preincubated with compound for 0.5 hrs followed by NECA stimulation and measured after 4 hrs by luciferase based CRE reporter assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human TMPRSS6 transfected in HEK293SL cells using Boc-QAR-AMC as substrate measured for 24 hrs
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human C-terminal His tagged AMCase expressed in CHO-K1 cells using 4-methylumbelliferyl beta-D-N,N'-diacetylchitobioside hydrate as substrate incubated for 60 mins by fluorometric assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 145.05 nM (pChEMBL 6.840000152587891)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)NO)c2)c(OC)c1
InChIKey: SONVWPLFNTVESG-BQYQJAHWSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin)
Measurement: IC50 = 75.14 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.51, ALogP 2.22, HBA 9, HBD 3, PSA 132.42, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Br)c1
InChIKey: OHHFOOCVKDPXHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.24, ALogP 2.46, HBA 5, HBD 2, PSA 119.47, QED 0.67
Compound (SMILES): COc1cc(SC(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: FSPHBGBBLSBNSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]DOI from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 281.3, ALogP 2.82, HBA 4, HBD 1, PSA 44.48, QED 0.84
Compound (SMILES): CCOC(=O)c1cc2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)cc2oc1=O
InChIKey: RRRIMCCCKPSRSJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 464.43, ALogP 1.77, HBA 8, HBD 2, PSA 155, QED 0.4
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCCNC(=N)NCCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: AZYKYQHQEWLRAS-LDBQJEKASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Partial agonist activity at C-terminal HA-tagged human MC1-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1276.51
Compound (SMILES): COc1cc(SCCC(F)F)c(OC)cc1CCN.Cl
InChIKey: SDUOZJAZIXDCQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]LSD from human 5-HT2C receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 291.36, ALogP 2.95, HBA 4, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): N#Cc1cccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)c1
InChIKey: AYUIWEJHSKEPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 in mouse Ba/F3-TEL-JAK2 cells assessed as inhibition of JAK1-driven cell growth incubated for 72 hrs by CCK8 assay
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C(C)(C)O)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: STUPNIAINVIMMB-SANMLTNESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in human whole blood assessed as inhibition of CCL20-stimulated receptor internalization in T cells incubated for 30 mins by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.57, ALogP 4.28, HBA 6, HBD 2, PSA 82.62, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YAVLOLUBQRHBBR-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.32, ALogP 4.03, HBA 4, HBD 0, PSA 59.23, QED 0.7
Compound (SMILES): Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: GDKSDPBBGUPQCM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.48, ALogP 2.33, HBA 10, HBD 1, PSA 104.68, QED 0.54
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: KNPLSRBVKFTLQU-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 K650M mutant (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 475.55, ALogP 1.59, HBA 8, HBD 2, PSA 120.3, QED 0.41
Compound (SMILES): Cc1cc(-n2ncc(CN3C[C@@H](c4ccc5c(c4C)COC5=O)N[C@@H](C)C3)n2)ncc1C#N
InChIKey: NRCYDDLRPFXMNA-NYHFZMIOSA-N
Target: Inward rectifier potassium channel 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O60928
Assay: Inhibition of Kir 7.1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.51, ALogP 2.36, HBA 9, HBD 1, PSA 108.96, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1)Nc1ccc2c(c1)COC2=O
InChIKey: AVZAKRMYVPBYAL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 569.62, ALogP 3.59, HBA 10, HBD 2, PSA 131.04, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3Cl)c(=O)oc2c1
InChIKey: DTKUCLQUYAXXHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.82, ALogP 2.35, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: BHHNMIWMYJBSGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 515.59, ALogP 3.08, HBA 8, HBD 1, PSA 132.38, QED 0.51
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)c(C#N)c(-c3cccs3)cc12
InChIKey: YJXGQVUBJAUEEK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.46, ALogP 3.74, HBA 8, HBD 1, PSA 111, QED 0.4
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: LYISLTYEXFTYAC-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 in human HeLa cells nuclear extract using BocLys(acetyl)-AMC as substrate incubated for 1 hr by fluorescence plate reader analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 515.5, ALogP 2.67, HBA 7, HBD 4, PSA 150.7, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length N-terminal GST-tagged human GSK3beta (1 to 420 residues) expressed in baculovirus expression system preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 50930 nM (pChEMBL 4.289999961853027)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CA7 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): O=C1NCCCCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: XBWKVZHZUZNMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Binding affinity to C-terminal full length human MST4 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.39, ALogP 2.42, HBA 6, HBD 4, PSA 107.62, QED 0.5
Compound (SMILES): CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIKey: QTEXRPQBMDQPDE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human whole blood spiked with CCNE1-amplified human COV318 cells assessed as reduction in retinoblastoma protein phosphorylation at S780 residue incubated overnight by HTRF microplate reader
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 501.02, ALogP 2.41, HBA 9, HBD 2, PSA 128.83, QED 0.51
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(C#N)cc34)nn2)nc(N)n1
InChIKey: VZXSLMMZUNIHCA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by Schild plot based GloSensor cAMP assay
Measurement: Kd = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 431.46, ALogP 3.57, HBA 8, HBD 2, PSA 145.88, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C1CCCCC1)C(=O)c1nc2ccccc2s1
InChIKey: KYNIQQFIMSQNOR-QVXXBSHFSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human Matriptase transfected in HEK293SL cells using Boc-QAR-AMC as substrate measured for 24 hrs
Measurement: IC50 = 6065 nM (pChEMBL 5.21999979019165)
Descriptors: MW 723.94, ALogP 5.04, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CC[C@@H](O)C4)ccc3c2O)cn1
InChIKey: ROTOKWNRJPNVEV-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.4, ALogP 1.1, HBA 8, HBD 3, PSA 135.26, QED 0.6
Compound (SMILES): Cc1cc([C@H]2CC[C@@H](N(C)CCc3ccc(Cl)cc3)CC2)on1
InChIKey: GCPCOJIMKXCHPW-MAEOIBBWSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Binding affinity to human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 332.88, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.78
Compound (SMILES): N#Cc1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PETOIJBKQCECMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 82.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.36, ALogP 1.89, HBA 6, HBD 1, PSA 123.39, QED 0.71
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(=O)CCC(=O)NO)c2)c(OC)c1
InChIKey: AUWBCLDCSRIWGM-MDZDMXLPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin)
Measurement: IC50 = 184.36 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.55, ALogP 2.53, HBA 9, HBD 3, PSA 149.49, QED 0.29
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZCHPXRQGHCAVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 374.37, ALogP 1.7, HBA 6, HBD 2, PSA 128.7, QED 0.67