lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: HKOCWZYVOUHOSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 442.52, ALogP 0.8, HBA 6, HBD 2, PSA 144.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: NAZOKEQAANOOBB-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 = 294.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 2, PSA 114.87, QED 0.57
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CCN(C)CC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: VJGROLHCHUSHQK-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 = 5308 nM (pChEMBL 5.28000020980835)
Descriptors: MW 625.8, ALogP 4.88, HBA 9, HBD 2, PSA 114.15, QED 0.24
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: AZOXWOCICFEBCQ-PMERELPUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 575.64, ALogP 4.49, HBA 6, HBD 1, PSA 60.94, QED 0.46
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: ZBSUQUPPOOUDBF-ZDUSSCGKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.39, ALogP 3.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Nc1cc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CC2(CC4)CCN(C(=O)CO)C2)ccn1
InChIKey: NMOJGMOJJOAEST-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of cGAS in dsDNA activated mouse RAW-Lucia ISG cells preincubated for 1 hr followed by cGAMP addition and measured after 24 hrs by luminescence based QUANTI-Luc assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.35, ALogP 3.82, HBA 4, HBD 3, PSA 95.24, QED 0.56
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C(C)C)NC1=O
InChIKey: CPQPQQLGKVAUSQ-LFDXBBTBSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteasome beta-1 in human erythrocytes using Z-LLE-AMC as substrate by AK-740 assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 554.78, ALogP 4.34, HBA 4, HBD 4, PSA 116.4, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: IVOHEBHEHOPDOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of SIK2 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 559.05, ALogP 5.6, HBA 8, HBD 3, PSA 118.95, QED 0.2
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCOCC1
InChIKey: LOOFPBVYOVHBCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 BD1 (unknown origin) using biotinylated tetra-acetylated 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 = 12811 nM (pChEMBL 4.889999866485596)
Descriptors: MW 523.61, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: XIWHTFJGIGNJFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to wild type RET (unknown origin) assessed as dissociation constant
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 545.57, ALogP 4.03, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MKQZFHAZHGOCQA-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 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 422.85, ALogP 2.42, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): Fc1ccc(C(SCCN2CCN(c3ccncc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NLBSURYYFISHRX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake from wild type human DAT expressed in COS-7 cells preincubated for 30 mins followed by [3H]dopamine addition and measured after 5 mins by beta scintillation counting analysis
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.55, ALogP 5, HBA 4, HBD 0, PSA 19.37, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COc2ccc3ccc(=O)oc3c2)c(Br)c1
InChIKey: IBOUAOLFUAHOIO-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 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 453.27, ALogP 2.22, HBA 6, HBD 2, PSA 128.7, QED 0.57
Compound (SMILES): C[C@@H](n1ccc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: AMAXMPGETNADCS-LRTDBIEQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 430.84, ALogP 3.67, HBA 6, HBD 1, PSA 72.94, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-OAGGEKHMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): OC[C@@H](Nc1ncnc2ccc(-c3c[nH]c4ncccc34)cc12)c1ccccc1
InChIKey: OYVBBBNYTNSCKF-OAQYLSRUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 33.41 nM (pChEMBL 7.480000019073486)
Descriptors: MW 381.44, ALogP 4.32, HBA 5, HBD 3, PSA 86.72, QED 0.42
Compound (SMILES): CN1C(=O)/C(=C2/C(=O)N(CCCN)c3ccc(Br)cc32)c2ccccc21.Cl
InChIKey: WTVSPZZCFUBMMC-ZAGWXBKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-CoV-2 main protease incubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 412.29, ALogP 3.03, HBA 3, HBD 1, PSA 66.64, QED 0.79
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(CCC(=O)O)nn3)CN2C1=O
InChIKey: BXJJBQWOZVLBPK-SQASVEABSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1230.4
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCO)c2n1
InChIKey: UVHROCOTLFWAFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 421.89, ALogP 3.52, HBA 7, HBD 2, PSA 92.93, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: XITIAKGTWQXZOL-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 358.38, ALogP 1.37, HBA 5, HBD 2, PSA 119.47, QED 0.73
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCOCC3)nc2)c(F)c1
InChIKey: HGFCBWTXBVXREP-TVSCDJBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using quinidine as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 400.41, ALogP 1.87, HBA 7, HBD 1, PSA 87.49, QED 0.77
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1P(C)(C)=O
InChIKey: NDNFTXRKDTYKEM-GJPUVDBCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.45, ALogP 3.68, HBA 4, HBD 1, PSA 90.27, QED 0.36
Compound (SMILES): CO[C@H]1C[C@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1
InChIKey: QBXNJMCSVGEQDI-YHBQERECSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human MDA-MB-468 cells incubated for 2.5 hrs by Alexa Fluor 488 staining based fluorescence analysis
Measurement: IC50 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 501.63, ALogP 4.55, HBA 8, HBD 0, PSA 74.41, QED 0.33
Compound (SMILES): C[C@H]1CN(C2CCN(c3ncccc3F)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: FZHVLPHRKGHOPX-JXFKEZNVSA-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 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(Cc1ccccn1)Nc1cccc(/C=C/c2ccc(NC(=O)NCC3CCOCC3)cc2)c1
InChIKey: IODWOBIUCMOQJZ-BQYQJAHWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 470.57, ALogP 4.98, HBA 4, HBD 3, PSA 92.35, QED 0.4
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: ZLTFGXXRHRIKSX-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 = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 402.43, ALogP 1.42, HBA 6, HBD 2, PSA 128.7, QED 0.6
Compound (SMILES): CN1CCCN(C)c2nc(ncc2C(F)(F)F)Nc2cc(ccc2OC2CC2)C1=O
InChIKey: YQFQMFIEKMQHLL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel expressed in CHO-K1 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.42, ALogP 3.69, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl
InChIKey: TVRGSVQGWXYCGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of 6-His tagged BRAF V600E mutant (445 to 723 residues) (unknown origin)
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 438.91, ALogP 3.93, HBA 6, HBD 2, PSA 93.09, QED 0.61
Compound (SMILES): COc1cc(S(=O)(=O)C(F)F)c(OC)cc1CCN.Cl
InChIKey: OZKWNWCOIFYGFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 295.31, ALogP 1.2, HBA 5, HBD 1, PSA 78.62, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: FMZOFCQVXMCFAK-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 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 372.4, ALogP 1.41, HBA 5, HBD 2, PSA 119.47, QED 0.7
Compound (SMILES): COc1cc([S+]([O-])C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: VKUXXZUPTVIQFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in HEK293 cell membrane incubated for 90 mins by microbeta liquid scintillation counting method
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 297.3, ALogP 1.83, HBA 4, HBD 1, PSA 67.54, QED 0.84
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3cccc(F)c3)c(NCc3ccc(F)cn3)nc21
InChIKey: FSZLRNUCEPUNJQ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.68, HBA 7, HBD 1, PSA 77.63, QED 0.53
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCCOC)c2n1
InChIKey: RVGSGTCZRXFSGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 463.97, ALogP 4.95, HBA 7, HBD 1, PSA 81.93, QED 0.37
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccnc3ccccc13)NC2(C)C
InChIKey: HQDLJJQZMYAAPU-BJZITVGISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.43, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C(NOCc1coc(-c2ccccc2)n1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: WLHWPJVXSTUVAA-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.34, ALogP 4.27, HBA 7, HBD 1, PSA 103.28, QED 0.46
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: CJVVXRNKGDZSSX-RBUKOAKNSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 V564F 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 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.56, ALogP 2.08, HBA 8, HBD 2, PSA 120.3, QED 0.39
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](NC(=O)[C@@H](N)CCCN)CN2C1=O
InChIKey: HOWXKXAJVJPQOI-IOUMIPPLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-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 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1220.45
Compound (SMILES): CCOC(=O)C1=C(c2ccc(Cl)cc2)NC(=O)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: IFYDLGWWJSLENL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 435.89, ALogP 2.32, HBA 5, HBD 3, PSA 127.59, QED 0.62
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3F)c(=O)oc2c1
InChIKey: MZFAQSYLCWEJNB-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 392.36, ALogP 1.84, HBA 6, HBD 2, PSA 128.7, QED 0.65
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(S(N)(=O)=O)cc1)Cc1cccc(NCC(=O)O)c1
InChIKey: IWLMYDRUZFJVAL-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 427.5, ALogP 0.79, HBA 6, HBD 3, PSA 146.87, QED 0.54
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: XMLPCBKZIXENAI-PMERELPUSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 557.65, ALogP 4.35, HBA 6, HBD 1, PSA 60.94, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: SHYSXDCSVPDJHG-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 568.47, ALogP 2.98, HBA 6, HBD 3, PSA 146.87, QED 0.34
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: ZFZJIPVEQXFDIS-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Boc-Lys-(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.36, ALogP 4.21, HBA 4, HBD 2, PSA 83.81, QED 0.53
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)N(CCC)CCC)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: UDIAMBWWCWFAJW-FRUOZZIISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-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 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1288.61
Compound (SMILES): Cc1nc2cnc(N)c(C#Cc3cncc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)c3)c2nc1C
InChIKey: CIRVXAQNXXIGHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET G810D mutant (unknown origin)
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 574.61, ALogP 4.04, HBA 8, HBD 2, PSA 113.16, QED 0.35
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(C(N)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: DORALURFEKTKBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 8954 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccc(C(N)=O)cc3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: SCZGAWVLISCZGS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 7815 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.9, ALogP 3.42, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): CCCCC(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(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-FFRGYVARSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at C-terminal HA-tagged human MC3-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 = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1235.42
Compound (SMILES): O=S1(=O)NCCCNc2nc(ncc2-c2ccc(Cl)c(Cl)c2)Nc2cccc1c2
InChIKey: RQUNCFCQZMOTHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full length ABL1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K4 tracer by NanoBRET assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 450.35, ALogP 4.29, HBA 6, HBD 3, PSA 96.01, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2cccc(O)c2)c(Cl)cc1Cl
InChIKey: ICISNUSOAPGDIO-CNHKJKLMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 389.22, ALogP 2.54, HBA 6, HBD 2, PSA 119.05, QED 0.47
Compound (SMILES): Cc1cc2c(-c3ccc(NC(=O)[C@H](N)CC(C)(C)C)cc3C)ccnc2[nH]1
InChIKey: ODOJVROSIRINJT-LJQANCHMSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Eurofins KinomeScan follow up (MNK2)
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.49, ALogP 4.55, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: NHAPWPPEOWADFG-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 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 450.9, ALogP 2.14, HBA 6, HBD 2, PSA 128.7, QED 0.53
Compound (SMILES): Cl.O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: PYWWOIUJVDWUNW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]norBNI from KOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 384.52, ALogP 5.04, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(-c4ccccc4F)c3)n2)CC1
InChIKey: WIINVKDUAJXWIM-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of N-terminal GST-tagged human CDK6 (1 to 326 residues)/N-terminal 6-His fused human Cyclin D3 (1 to 292 residues) expressed in Sf9 insect cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 484.48, ALogP 3.32, HBA 7, HBD 1, PSA 93.01, QED 0.56
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4cccc(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1
InChIKey: GAYZGPGTYYBZNE-LJAQVGFWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 527.62, ALogP 4.73, HBA 5, HBD 1, PSA 51.71, QED 0.5
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](NC(=O)CC3CCCCC3)CN2C1=O
InChIKey: RUDWSQPLBXOLBE-WEROJUEWSA-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 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1230.48
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(Cl)cc(=O)oc3c2)cc1
InChIKey: LKVQTROTCQCDLE-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 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 365.79, ALogP 2.67, HBA 5, HBD 1, PSA 99.6, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: ACYPVNAKQMJPHA-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 553.66, ALogP 3.42, HBA 6, HBD 3, PSA 146.87, QED 0.26
Compound (SMILES): Cc1c(NC(=O)CN2CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: LISIJHJQXVOPKS-VEILYXNESA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 736.81, ALogP 2.83, HBA 9, HBD 4, PSA 167.26, QED 0.2
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)cc(F)c2)n1
InChIKey: COXSWEZHBTXILY-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G667C mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): CCN(CC)Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: LOPXXAZRNQYWGO-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 = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 416.5, ALogP 2.86, HBA 6, HBD 1, PSA 102.84, QED 0.57
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC(=O)N2C
InChIKey: VKTXFLFYHWBKAU-OIBREABGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human Histamine H3 receptor expressed in CHO-K1 cells assessed as reduction in imetit-induced ERK1/2 phosphorylation incubated for 10 mins by ELISA
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 424.63, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): O=C1NCCCCCCNc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: XUITYKYHMPZXTM-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 = 21870 nM (pChEMBL 4.659999847412109)
Descriptors: MW 335.8, ALogP 2.31, HBA 6, HBD 4, PSA 107.62, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2coc3ccccc3c2=O)c(Cl)c1
InChIKey: RHNIXLVLFLGTRQ-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 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(N4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: MLQCCTAVKREBAX-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 = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 415.47, ALogP 1.43, HBA 7, HBD 2, PSA 114.87, QED 0.61
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(CCCO)cc5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: QPAJCWKXQKBAGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in intact HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.11, ALogP 5.89, HBA 8, HBD 3, PSA 118.95, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: KOFYJSNVWOPKLS-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 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 572.58, ALogP 3.25, HBA 6, HBD 2, PSA 144.07, QED 0.36
Compound (SMILES): O=C1NCCc2ccc(cc2)Nc2ncc(Cl)c(n2)Nc2cc1[nH]n2
InChIKey: BOLOJKBDIBQVEL-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 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 355.79, ALogP 2.63, HBA 6, HBD 4, PSA 107.62, QED 0.49
Compound (SMILES): CCOC(=O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: PTZAUMRAQORXBV-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 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.41, ALogP 2.2, HBA 7, HBD 1, PSA 125.9, QED 0.49
Compound (SMILES): COc1cc(C(=O)NC[C@](O)(c2cc(C(C)(C)O)c(F)c(-c3ccc(F)cc3)n2)C(F)(F)F)cc2cc(C)nnc12
InChIKey: XMOSIGSMKGYOBC-MHZLTWQESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of Human respiratory syncytial virus RSV L,RSV P in HeLa cells using RSV cell-based infection assay (eGFP assay) in HeLa cells ( RSV-A2-eGFP (rgRSV224))
Measurement: EC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 576.52, ALogP 4.69, HBA 7, HBD 3, PSA 117.46, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: RPXIWRKRGGGCJD-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.38, ALogP 1.51, HBA 6, HBD 2, PSA 119.83, QED 0.66
Compound (SMILES): Cl.N[C@H](C(=O)O)[C@H]1[C@H](CC(=O)O)[C@@H]1C(=O)O
InChIKey: IJIMBAQOIGVLDM-LHMMKRFUSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist activity at rat mGlu3 transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 30 mins by IP-one HTRF assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 217.18, ALogP -1.18, HBA 4, HBD 4, PSA 137.92, QED 0.45
Compound (SMILES): COc1ccc2cc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c(=O)oc2c1
InChIKey: PJXUSYTTXOHBGD-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 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 388.4, ALogP 1.38, HBA 6, HBD 2, PSA 128.7, QED 0.64
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(C(C)(C)N)nn3)CN2C1=O
InChIKey: DIWJBUBBVDFSOS-OMVKVPQQSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1215.43
Compound (SMILES): N#Cc1cccc2c1OCC(c1cncc(CN3CCCCS3(=O)=O)c1)O2
InChIKey: WTIUFKDXWDUKHL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 385.45, ALogP 2.39, HBA 6, HBD 0, PSA 92.52, QED 0.81
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: QZZNXYJRXBGWEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human A3R endogenously expressed in NCI-H1792 cells coexpressing hA1R, hA2AR and hA2BR assessed as effect on 1-deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide inhibited forskolin-mediated cAMP production at 10 uM incubated for 30 mins by LANCE cAMP assay (Rvb = 8.50 +/- 0.32 No_unit)
Measurement: EC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 391.21, ALogP 3.83, HBA 6, HBD 1, PSA 103.6, QED 0.31
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: GIEVQQNUOQCQQT-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 497.51, ALogP 2.53, HBA 7, HBD 4, PSA 150.7, QED 0.3
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]NTI from DOR (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by scintillation counter method
Measurement: Ki = 3243 nM (pChEMBL 5.489999771118164)
Descriptors: MW 390.55, ALogP 5.1, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(F)(F)F)c(F)c1)NC2(C)C
InChIKey: JWBACCHTZDUJCB-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIKey: QXOHVSCKKYMLSW-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of full-length recombinant human PDE8A using [3H]-cAMP as substrate incubated for 10 mins by SPA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.55, ALogP 2.64, HBA 9, HBD 1, PSA 107.99, QED 0.42
Compound (SMILES): CC(=O)N1CCN(c2cc3c(N[C@H](C)c4cccc(C(F)F)c4F)ccnc3cn2)CC1
InChIKey: GSZLBBQYAQRWAD-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes incubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 443.47, ALogP 4.55, HBA 5, HBD 1, PSA 61.36, QED 0.63
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](NC(=O)c3ccccc3)CN2C1=O
InChIKey: LNVJOUMPGCMIDQ-CUFGKRLASA-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 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1210.41
Compound (SMILES): O=c1cc(O)cc(-c2ccc(Oc3ccccc3)nc2)[nH]1
InChIKey: IDKUBICTJRDGIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 83 (SINGLE PROTEIN), Mus musculus
UniProt: P30731
Assay: Agonist activity at mouse GPR84 assessed as forskolin induced cAMP production incubated for 15 mins in presence of IBMX by plate reader analysis
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 280.28, ALogP 2.93, HBA 4, HBD 2, PSA 75.21, QED 0.77
Compound (SMILES): O=C(NOCCN1CCCCC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: YZRZYFOOSSKPAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.36, ALogP 2.9, HBA 6, HBD 1, PSA 80.49, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2cc(F)ccc2F)n1
InChIKey: LZFGLNXIDZGIEG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) G667C mutant using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 567.6, ALogP 7.1, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)Cc4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: IFUSMVHVOXXITJ-AMNGUUIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membrane assessed as stimulation of [35S]-GTPgammaS binding incubated for 1 hr by liquid scintillation counting assay
Measurement: EC50 = 289.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 590.76, ALogP 6.27, HBA 5, HBD 1, PSA 60.03, QED 0.34
Compound (SMILES): C[C@@H](C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)n1cc2cccc(C(N)=O)c2n1
InChIKey: ZXYKQNYSXHNQMV-LBPRGKRZSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP10 (unknown origin) measured after 1 hr incubation by microplate reader assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 447.42, ALogP 1.85, HBA 7, HBD 1, PSA 110.24, QED 0.65
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: JMGHVRJQMLUCCL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 522.01, ALogP 2.74, HBA 8, HBD 2, PSA 120.3, QED 0.36
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCCC2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to biotinylated PRMT5/MEP50 complex (unknown origin) in presence of MTA by surface plasmon resonance analysis
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): COc1c(F)ccc(-c2cnc3nc2NCCCNS(=O)(=O)c2cccc(c2)N3)c1F
InChIKey: KYQAMWKZYANUDF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of full length FLT1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K9 tracer by NanoBRET assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.47, ALogP 3.27, HBA 7, HBD 3, PSA 105.24, QED 0.55
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIKey: IRKXKBMGTVDZAJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human FGFR2 in presence of ATP by hotspot assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 506.73, ALogP 6.32, HBA 8, HBD 1, PSA 112.3, QED 0.18
Compound (SMILES): NC(=O)C1=C(c2ccccc2)NC(=S)NC1c1ccc(S(N)(=O)=O)cc1
InChIKey: DMZLLOGVBCGIFV-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 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 388.47, ALogP 0.75, HBA 4, HBD 4, PSA 127.31, QED 0.57
Compound (SMILES): CS(=O)(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1cccc(OCC(=O)O)c1
InChIKey: HKOCWZYVOUHOSA-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 442.52, ALogP 0.8, HBA 6, HBD 2, PSA 144.07, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(COc2ccc3c(CN4CCNCC4)cc(=O)oc3c2)cc1
InChIKey: NAZOKEQAANOOBB-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 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 2, PSA 114.87, QED 0.57
Compound (SMILES): CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1
InChIKey: AZOXWOCICFEBCQ-PMERELPUSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 262.2 nM (pChEMBL 6.579999923706055)
Descriptors: MW 575.64, ALogP 4.49, HBA 6, HBD 1, PSA 60.94, QED 0.46
Compound (SMILES): Cc1cccc(-c2ccc(-c3cc4cnc(Nc5ccc(F)c(CO)c5)nc4n(CCCCN)c3=O)c(Cl)c2)n1
InChIKey: IVOHEBHEHOPDOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Inhibition of MST3 (unknown origin) expressed in lysed HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.05, ALogP 5.6, HBA 8, HBD 3, PSA 118.95, QED 0.2
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCOCC1
InChIKey: LOOFPBVYOVHBCL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) using biotinylated tetra-acetylated 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 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 523.61, ALogP 4.1, HBA 7, HBD 2, PSA 93.03, QED 0.48
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)c5ncccc45)c3)cc2C(F)(F)F)CC1
InChIKey: XIWHTFJGIGNJFL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of full length His-tagged human recombinant RET expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 545.57, ALogP 4.03, HBA 7, HBD 2, PSA 100.27, QED 0.37
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: MKQZFHAZHGOCQA-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 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 422.85, ALogP 2.42, HBA 6, HBD 2, PSA 128.7, QED 0.61