lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: IJLUKVNMSSCKPF-BAZBJWKESA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6R expressed in 1321N1 cells measured after 30 mins by scintillation proximity assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 402.19, ALogP -2.51, HBA 9, HBD 6, PSA 208.61, QED 0.27
Compound (SMILES): Cn1c(=S)[nH]c2ccc(NC(=O)[C@H]3CCCN3)cc21
InChIKey: LHXPOOPCBZTVPK-SNVBAGLBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 109000 nM (pChEMBL 3.9600000381469727)
Descriptors: MW 276.37, ALogP 1.93, HBA 4, HBD 3, PSA 61.85, QED 0.73
Compound (SMILES): Cc1cc(CNc2nc3cc(Cl)c(Cl)cc3[nH]2)ncc1-c1cn(C)nc1C
InChIKey: BEURPPOYQYVMBZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.3, ALogP 4.89, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)c1cc[nH]c12
InChIKey: MXYPWAJIIBGPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 252.32, ALogP 2.13, HBA 3, HBD 2, PSA 43.95, QED 0.7
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VHZRMIJXJMVSNK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of ZIKV NS2B-NS3 protease expressed in Escherichia coli BL21(DE3) using Boc-Gly-Arg-Arg-AMC as substrate by FRET assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 445.33, ALogP 5.78, HBA 5, HBD 3, PSA 82.45, QED 0.35
Compound (SMILES): COc1cc(CN2CCCC2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IHWMDXVSMHTLOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.59, ALogP 5.22, HBA 6, HBD 0, PSA 50.97, QED 0.4
Compound (SMILES): CCN(C)C(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C(C)C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: NTZJXULKWPBDHL-JADPXGFTSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 543.83, ALogP 8.27, HBA 3, HBD 1, PSA 66.84, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIKey: KVJFWODHRHKNAZ-IGAJHJTCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 387.42, ALogP 2.41, HBA 5, HBD 3, PSA 119.75, QED 0.68
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccccc5)c4)ccnc3c2)cn1
InChIKey: DRDNNBDHDQBCMC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 434.55, ALogP 5.47, HBA 6, HBD 1, PSA 58.87, QED 0.37
Compound (SMILES): COc1ccc(CNC(=O)C(=O)[C@@H]2CCCN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1OC
InChIKey: QYNUSKJDVJHHFJ-NRFANRHFSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 504.54, ALogP 1.86, HBA 7, HBD 2, PSA 126.93, QED 0.43
Compound (SMILES): Nc1nc2cc(-c3nn(Cc4ccc(C(=O)NO)s4)c4ncnc(N)c34)ccc2o1
InChIKey: RJVQHAQNRWHJSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.43, ALogP 2.03, HBA 11, HBD 4, PSA 171, QED 0.25
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CC(c2ccccc2)c2ccccc2)c1
InChIKey: LDNMOSILVHRALK-AJQTZOPKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 508.66, ALogP 5.1, HBA 4, HBD 3, PSA 70.59, QED 0.24
Compound (SMILES): COc1cc2c(Sc3nc[nH]n3)ncnc2cc1OCc1ccccc1
InChIKey: VGXQILSJTYIDKJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.42, ALogP 3.49, HBA 7, HBD 1, PSA 85.81, QED 0.52
Compound (SMILES): CN(C)CCn1cc(-c2ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc2)c2c(N)ncnc21
InChIKey: QWSBWFZCNLMQCF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 609.71, ALogP 4.89, HBA 9, HBD 2, PSA 120.3, QED 0.24
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cc2F)N1S(C)(=O)=O
InChIKey: DLVPQVIQBVJNHS-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein PGC1alpha from recombinant ERalpha (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 489.59, ALogP 3.88, HBA 4, HBD 1, PSA 65.64, QED 0.55
Compound (SMILES): Cc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1CN1CCOCC1
InChIKey: MVTKOPGIBNCWRJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 467.59, ALogP 4.76, HBA 6, HBD 0, PSA 50.97, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(C(F)(F)F)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: QKELJHYVBHTGEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 501.7 nM (pChEMBL 6.300000190734863)
Descriptors: MW 574.46, ALogP 6.74, HBA 8, HBD 4, PSA 141.34, QED 0.18
Compound (SMILES): CC[Si](C#Cc1ccc2c(c1)C=C([N+](=O)[O-])C(C(F)(F)F)O2)(CC)CC
InChIKey: VQYCHPJMJSYQDC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 383.44
Compound (SMILES): Cc1ccc(-c2c(C)nn(-c3nc4ccccc4[nH]3)c2O)cc1
InChIKey: VVJUARYBVANAJW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of N-terminal His6-tagged KDM4E (1 to 337 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-R3 preincubated for 10 mins followed by substrate addition by fluorescence based FDH-coupled assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 304.35, ALogP 3.74, HBA 4, HBD 2, PSA 66.73, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)Nc1nc(CN2CC(C(N)=O)Oc3ccccc32)cs1
InChIKey: TUSCJYFRHYQUMG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 390.47, ALogP 2.74, HBA 7, HBD 2, PSA 106.78, QED 0.83
Compound (SMILES): Cc1cc(-c2c(C)nn(C(F)F)c2C)ccc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: BWGPQCFMXBFDLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.49, ALogP 5.2, HBA 8, HBD 0, PSA 77.28, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(NC(=O)c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: XSZHUPLCBZMQNK-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 649.7, ALogP 5.42, HBA 8, HBD 3, PSA 157.27, QED 0.18
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(NC1CC1)c1ccncc12.[Na+]
InChIKey: WEFVFWOQTFHTAT-UHFFFAOYSA-M
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Inhibition of HIPK2 (unknown origin) using Ser/Thr 09 as substrate incubated for 60 mins in presence of ATP by Z'-Lyte assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 278.31, ALogP 3.66, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): CCCN1CCc2c(-c3cccc(COc4cc(OCc5cccc(C#N)c5)c(CNCCNC(C)=O)cc4Cl)c3C)cccc21
InChIKey: CIWHRQOKMVZUBT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1 (unknown origin)/PDL1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 1728 nM (pChEMBL 5.760000228881836)
Descriptors: MW 637.22, ALogP 7.34, HBA 6, HBD 2, PSA 86.62, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CC(F)(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: IEWDCYQUCJGZKM-BLSNBFPRSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.31, ALogP 2.49, HBA 5, HBD 4, PSA 145.77, QED 0.36
Compound (SMILES): CC(C)CCN1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: GAVTZFDXFKIUNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 438.52, ALogP 3.74, HBA 7, HBD 3, PSA 97.38, QED 0.54
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C2CC2CN(C)C)c1
InChIKey: OEKABMASRCHCJO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.56, ALogP 2.75, HBA 7, HBD 1, PSA 93.65, QED 0.67
Compound (SMILES): CCN(C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)N[C@H]1CCN(c2nccc3scnc23)C1
InChIKey: DJOSRQKBBTXJBM-TTZDDIAXSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin) assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.54, ALogP 1.64, HBA 6, HBD 1, PSA 81.67, QED 0.82
Compound (SMILES): COc1cc(OCc2cccc(C(=O)O)c2)ccc1C(F)(F)F
InChIKey: DHOCREPGQJMATH-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.27, ALogP 3.99, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIKey: XCSXLTZDJYWYOE-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 437.51, ALogP 1.55, HBA 9, HBD 1, PSA 114.19, QED 0.64
Compound (SMILES): Nc1ncc(-c2cc3ccccc3o2)c(N2CCC3(CCNC3=O)CC2)c1Cl
InChIKey: MTLHRGZTWNKSBV-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.88, ALogP 3.84, HBA 5, HBD 2, PSA 84.39, QED 0.69
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3[nH]ncc3c2)cnc1Cl)c1ccccc1
InChIKey: CIGJJTKOMRMWSR-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) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 384.85, ALogP 4.08, HBA 4, HBD 2, PSA 87.74, QED 0.52
Compound (SMILES): CCCCCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: MKZIQYVLEDCPQU-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG-tagged HDAC1 expressed in human HEK293F cells using Fluor-de-lys substrate as substrate incubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 463.63, ALogP 5.1, HBA 5, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): COC(=O)CNC(=O)c1ccc(C#Cc2ccc3c(c2)C=C([N+](=O)[O-])C(C(F)(F)F)O3)cc1
InChIKey: HTPLAOUYMFAAHC-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.36, ALogP 2.93, HBA 6, HBD 1, PSA 107.77, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)Nc2ccc(Br)cc21
InChIKey: NRICGNAXAHIMNS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.24, ALogP 1.74, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)N/N=C\c3cccs3)cc2-c2cccs2)cc1
InChIKey: VRCRDANSTSWHBQ-MTJSOVHGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8623.8 nM (pChEMBL 5.059999942779541)
Descriptors: MW 457.56, ALogP 3.07, HBA 8, HBD 2, PSA 119.44, QED 0.34
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(C(F)(F)F)cc1F
InChIKey: WQEULRZTDZOICN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 438.4, ALogP 4.9, HBA 3, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(B(O)O)cc1)C(=O)c1sc(Nc2ccc(Cl)cc2)nc1N(C)C
InChIKey: FGLYUBCIIUEDQZ-AQTBWJFISA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: EC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 499.79
Compound (SMILES): Oc1cccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: DPDHKYDUAATJLO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Negative modulator activity at human TLR8 expressed in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 stimulated NF-kappaB activation preincubated with compound for 1 hr followed by TL8-506 stimulation for 24 hrs by SEAP-based colorimetric assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 335.29, ALogP 4.07, HBA 5, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)Cn2ncc(F)c(Cl)c2=O)cc1S(=O)(=O)NCCc1ccccn1
InChIKey: FLMVHHSLNQMYQZ-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 479.92, ALogP 1.9, HBA 7, HBD 2, PSA 123.05, QED 0.51
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCC(N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: GMTJDCDDDXPCMJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.52, ALogP 5.48, HBA 4, HBD 1, PSA 66.19, QED 0.49
Compound (SMILES): N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1c[nH]c2ccccc12
InChIKey: QXQIFLPSSMVVTR-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase-2 alpha in human A498 cells assessed as decrease in relaxation of supercoiled DNA at 10 uM
Measurement: IC50 = 12380 nM (pChEMBL 4.909999847412109)
Descriptors: MW 355.35, ALogP 3.49, HBA 5, HBD 2, PSA 105.04, QED 0.51
Compound (SMILES): Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1
InChIKey: ZBWZIBATIOSFOY-FQEVSTJZSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 438.44, ALogP 2.26, HBA 6, HBD 3, PSA 121.68, QED 0.43
Compound (SMILES): CCCC(c1nc2c(Br)cccc2c(=O)n1CC)N1C[C@@H](C)N[C@@H](C)C1
InChIKey: QIOZXBYIXUDFPK-VMZNBEPHSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): COc1ccccc1C1=C(Nc2ccccc2SC)C(=O)NC1=O
InChIKey: KLVNGQIHHATTKB-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 340.4, ALogP 2.9, HBA 5, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccccc3)ncnc12
InChIKey: RHYKZUXXJKSBRB-QGZVFWFLSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal His6-tagged human p70S6k T412E mutant (1 to 421 residues) expressed in Sf21 cells using FITC-AHA-AKRRRLSSLRA-OH as substrate incubated for 90 mins by mobility shift assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 347.42, ALogP 2.59, HBA 5, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): Oc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccccc2)c1Cl
InChIKey: YFWNPMUNKWNFAV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to recombinant His-tagged ERalpha LBD (307 to 554 residue) (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 409.93, ALogP 6.7, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1Nc1ccccc1
InChIKey: HBVKYTFESIYABI-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Mus musculus
UniProt: Q91Y86
Assay: Inhibition of JNK1 in mouse RAW264.7 cells assessed as inhibition of c-Jun phosphorylation incubated for 30 mins by cellular assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 327.39, ALogP 2.03, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): COc1cccc(-c2cc3cc(C(=O)O)c(=O)oc3cc2O)c1
InChIKey: QFVBNIUEKPUFNS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 312.28, ALogP 2.87, HBA 5, HBD 2, PSA 96.97, QED 0.72
Compound (SMILES): Cn1nc(-c2cc(Cl)nc(N)n2)c(Cc2ccccc2)c1C(=O)O
InChIKey: CRWBBTCOCQDXGK-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.77, ALogP 2.4, HBA 6, HBD 2, PSA 106.92, QED 0.7
Compound (SMILES): COc1ccccc1CNC[C@H](O)[C@H](Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIKey: JGHKFGWGQMDYBE-ACHIHNKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 494.68, ALogP 5.57, HBA 4, HBD 3, PSA 53.52, QED 0.21
Compound (SMILES): COc1cccc(OC)c1-n1c(COC(C)C)nc(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)nc3)cc2)c1O
InChIKey: AXBKZHGIZQTISH-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 555.58, ALogP 3.91, HBA 10, HBD 1, PSA 129.84, QED 0.31
Compound (SMILES): OB1OC(c2c[nH]c3ccccc23)c2c(F)cccc21
InChIKey: WRTIFJPYDHERDD-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.07
Compound (SMILES): COc1c(OCc2cccc(C)c2)cc2oc3cc4c(c(OC/C=C/C(=O)O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: PNSYVZOJHPSKSK-DHZHZOJOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86-413) (unknown origin) expressed in Escherichia coli BL21 assessed as using [3H]-cAMP as substrate measured for 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 596.68, ALogP 7.55, HBA 7, HBD 1, PSA 104.43, QED 0.11
Compound (SMILES): O=C(O)CN(CC(=O)N1CCN(Cc2ccccc2)C[C@@H]1Cc1c[nH]c2ccccc12)c1ccccc1
InChIKey: BCZABYAALUOWCA-SANMLTNESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured every 3 mins for 1 hr by flourescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 496.61, ALogP 4.01, HBA 4, HBD 2, PSA 79.88, QED 0.37
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CCCN2C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FHASZHUQQPMTFZ-CPUDKDSCSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1402.63
Compound (SMILES): CN(Cc1ccccc1)C(=O)CSc1c[nH]c2ccccc12
InChIKey: TUCOTTOSWOLVMJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in human HEK293T cells cotransfected nsp12
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 310.42, ALogP 3.92, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): C#CC(=O)Nc1ccc(-c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)cc1
InChIKey: WXFGDGZQJKXMJQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 82.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 461.48, ALogP 4.46, HBA 5, HBD 3, PSA 114.51, QED 0.32
Compound (SMILES): Cc1c(Nc2nsc3cc(CN[C@@H](CO)C(=O)O)ccc23)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VDSXXAOEYRLYFM-NRFANRHFSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.57, ALogP 4.32, HBA 8, HBD 4, PSA 112.94, QED 0.29
Compound (SMILES): CCCCc1[nH]c(=O)c(-c2nnc(-c3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BUWKAZWGHQRPFG-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.94, ALogP 5.48, HBA 7, HBD 2, PSA 110.47, QED 0.34
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)c[n+]([O-])c1
InChIKey: ORFUKCGRDYFOFJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.4, ALogP 3.72, HBA 3, HBD 1, PSA 73.27, QED 0.52
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CN(CC3CCN(C)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: AZIQVRPNDXMEOX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) by cell free assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 631.68, ALogP 4.35, HBA 10, HBD 1, PSA 114.59, QED 0.31
Compound (SMILES): CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(C#N)cc45)ccc3c2)CC1
InChIKey: AFUHWZUYZJGVKM-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 449.56, ALogP 4.3, HBA 5, HBD 1, PSA 72.26, QED 0.49
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(O)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: WUSVPYKHIOTQCF-CVYRVCFDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 568.69, ALogP 3.61, HBA 7, HBD 3, PSA 125.4, QED 0.25
Compound (SMILES): O=C(CC(CC(=O)Nc1ccc(O)cc1)c1ccc(Cl)cc1Cl)NO
InChIKey: YOMNUXFGHKHIDI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 383.23, ALogP 3.71, HBA 4, HBD 4, PSA 98.66, QED 0.35
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccc(Cl)c32)nc2cc(CN)ccc21
InChIKey: GFAYGVIOVHBFEB-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 422.96, ALogP 4.77, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccccc3)n2)[C@H](O)[C@@H]1O
InChIKey: AGIKMOLYLSSZIM-ZESCBINXSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.53, ALogP -0.31, HBA 11, HBD 4, PSA 182.55, QED 0.29
Compound (SMILES): COc1ccc(Nc2nc(NCc3cccnc3N(C)S(C)(=O)=O)c3c(F)c[nH]c3n2)cc1OC
InChIKey: FTTHBSPUTUTJDR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Poly(Glu,Tyr) and ATP as substrate measured after 40 mins by Kinase-Glo Plus luminescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 501.54, ALogP 3.26, HBA 9, HBD 3, PSA 134.36, QED 0.32
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)CC1
InChIKey: ZZQMSKHNPZIQCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 467.53, ALogP 3.95, HBA 5, HBD 2, PSA 105.72, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: PRXGHCUDNWBFEE-URLMMPGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by Ellman's method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.61, ALogP 4.7, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): COCC(COC)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: IWLBVRGLNVHOOQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.56, ALogP 3.63, HBA 5, HBD 0, PSA 60.77, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2c(NC(=O)N/C=C/c3ccc(S(N)(=O)=O)cc3)cnn2c1C
InChIKey: MSZWAYNOLMRKBD-CMDGGOBGSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 444.47, ALogP 1.65, HBA 8, HBD 3, PSA 157.78, QED 0.49
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CCCC4=O)cc2)cc1
InChIKey: ISIFNBIDTLWAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 397.46, ALogP 3.2, HBA 6, HBD 1, PSA 90.29, QED 0.71
Compound (SMILES): CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4[nH]c(-c5cnn(CCN6CCOCC6)c5)nc34)cc2F)n1
InChIKey: JAOZSTQBDRTAJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 573.63, ALogP 3.57, HBA 10, HBD 2, PSA 139.88, QED 0.29
Compound (SMILES): CCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](C)NC(=O)c1ccc(OCCCCOCOC)cc1
InChIKey: LZNPGWGKTNYCBM-DAEFIGJFSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Non-competitive inhibition of recombinant ASAH2 stably over expressed in human A-375 cell lysate using RBM14C24 as substrate
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 505.74, ALogP 6.81, HBA 5, HBD 2, PSA 77.02, QED 0.1
Compound (SMILES): Cl.O=C(N[C@@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2cnccc12
InChIKey: QICNIOAJLOMREN-IANQOIEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone from mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3)c2C1
InChIKey: CVFQCGLSPFKYJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.93, ALogP 4.48, HBA 5, HBD 1, PSA 81.06, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2CCCOc1cccc2ccccc12
InChIKey: JVXSOXGWGXURMC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 565.59, ALogP 9.31, HBA 3, HBD 1, PSA 51.46, QED 0.19
Compound (SMILES): CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc4c(cc2Cl)CNCC4)C(=O)C32CC2)cc1
InChIKey: UNDMKJVIFPIIJW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 511.01, ALogP 3.14, HBA 7, HBD 3, PSA 116.32, QED 0.48
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C4CCNCC4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: HQVPUZZSOUVIPN-VJBMBRPKSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Activity Assay: Activity Against Mer Tyrosine Kinase.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.69, ALogP 4.44, HBA 7, HBD 3, PSA 78.24, QED 0.56
Compound (SMILES): COc1ccc2cc(-c3ccc4c(c3)OCO4)n([C@H](COc3ccc([N+](=O)[O-])cc3)OC)c(=O)c2c1OC
InChIKey: KCIFLWQJQRFRRR-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD measured after 2 hrs by by competitive fluorometric binding assay
Measurement: Ki = 17069.1 nM (pChEMBL 4.769999980926514)
Descriptors: MW 520.49, ALogP 4.55, HBA 10, HBD 0, PSA 120.52, QED 0.23
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1OC)CC2
InChIKey: PKBLQXOBPRBPQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from dopamine D2 receptor (unknown origin)
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 432.52, ALogP 3.9, HBA 5, HBD 2, PSA 71.03, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cc1
InChIKey: MKYJQXBNZZRGAL-LITSAYRRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 570.71, ALogP 3.47, HBA 7, HBD 4, PSA 136.4, QED 0.22
Compound (SMILES): O=c1c(Cc2ccccc2)nc2ccccc2n1CC(O)CO
InChIKey: WITFRPULGWVHJC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9 (unknown origin) by colorimetric assay
Measurement: IC50 = 9.301 nM (pChEMBL 8.029999732971191)
Descriptors: MW 310.35, ALogP 1.34, HBA 5, HBD 2, PSA 75.35, QED 0.75
Compound (SMILES): CC1CCN(c2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)CC1
InChIKey: IUXIMEHDUBJIOC-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)
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 494.02, ALogP 5.38, HBA 6, HBD 1, PSA 88.08, QED 0.38
Compound (SMILES): c1cc(-c2n[nH]c3ccc(-c4nncn4C4CCCCC4)cc23)cc(-n2cnc(C3CC3)c2)c1
InChIKey: DQEGJBZYRHQEHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 449.56, ALogP 6.06, HBA 6, HBD 1, PSA 77.21, QED 0.35
Compound (SMILES): O/N=C(/Nc1cccc(Cl)c1)c1ccc2oc(COCC3CC3)cc2c1
InChIKey: ZUOMOOADYVTOOU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.84, ALogP 5.26, HBA 4, HBD 2, PSA 66.99, QED 0.27
Compound (SMILES): CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)c2ccccc2O1
InChIKey: BQUPLGNIHPIARA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 401.4, ALogP 3.32, HBA 6, HBD 2, PSA 113.39, QED 0.7
Compound (SMILES): COC(=O)c1ccc(C(c2cc3c(cc2O)OCO3)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIKey: NHGKEERMTUPLRE-PLEWWHCXSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 470.52, ALogP 3.6, HBA 8, HBD 2, PSA 106.56, QED 0.64
Compound (SMILES): CN1CCN(C(=O)/C=C/c2ccncc2-c2ccc(F)cc2)CC1
InChIKey: RHZUQDZTLWTXBG-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 1213 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.39, ALogP 2.67, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): COc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PANKQRNYRQICKA-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methylscopolamine from human muscarinic M3 receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 740.26, ALogP 5.83, HBA 9, HBD 6, PSA 165.25, QED 0.09
Compound (SMILES): O=C(Nc1cc2c(cn1)[nH]c1cc(OC(F)(F)F)ccc12)C1CC1
InChIKey: URZCQPLJTIEPAF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.29, ALogP 3.96, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COC(=O)CCc1ccc(-n2cnc3cnc(Nc4cc(F)c(O)c(F)c4)nc32)cc1
InChIKey: DKBLAYGVRVTXEZ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using Ulight-rpS6 as substrate incubated for 1 hr in presence of ATP by TR FRET assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.4, ALogP 3.65, HBA 8, HBD 2, PSA 102.16, QED 0.36
Compound (SMILES): O=C(NCC(O)c1cccnc1)c1cccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: DVTCXDODJXXURJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 504.51, ALogP 4.64, HBA 5, HBD 2, PSA 78.35, QED 0.36
Compound (SMILES): N#Cc1cnc(NCc2ccccc2C(F)(F)F)cc1N[C@H]1C[C@@H](C(N)=O)C1
InChIKey: NWGBYGYHROJFLD-XBXGTLAGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 389.38, ALogP 3.26, HBA 5, HBD 3, PSA 103.83, QED 0.7
Compound (SMILES): Cc1cc(O)nc(NN=Cc2ccccc2O)n1
InChIKey: XVDNTAIBZHGIAL-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin)
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 244.25, ALogP 1.64, HBA 6, HBD 3, PSA 90.63, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: QEMREYNXFSAYQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 420.87, ALogP 6.93, HBA 4, HBD 2, PSA 49.84, QED 0.48
Compound (SMILES): Cn1c(Cc2nn(CCC3OCCO3)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: CAOVIZSTZKNRMK-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.48, ALogP 3.92, HBA 10, HBD 1, PSA 113.16, QED 0.3
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CCN(C(c3ccncc3)c3cc4c(cc3O)OCO4)C2)c1
InChIKey: VCJVVCOSVDSLPV-QFADGXAASA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.49, ALogP 3.12, HBA 7, HBD 2, PSA 93.15, QED 0.6
Compound (SMILES): Cc1nc([C@@H](CN)NC(=O)c2cc3cc(Cl)ccc3[nH]2)sc1CO
InChIKey: VHNPCDRDZCXODT-CYBMUJFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 364.86, ALogP 2.51, HBA 5, HBD 4, PSA 104.03, QED 0.56
Compound (SMILES): COn1c(-c2cccc(Cl)c2F)nc(C)c1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: PATRFUVZHXBMCD-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to coagulation factor 11a (unknown origin) assessed as inhibition constant using (p-Glu-Pro-Arg-pNa,HCl) as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 550.97, ALogP 4.39, HBA 6, HBD 3, PSA 122.55, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: LMQDMZSFVLWHRX-WQDHEDKLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 1621.91