lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=C1Nc2ccc(Cl)cc2/C1=C1/Nc2ccccc2/C1=N\OCC(=O)N1CCNCC1
InChIKey: JLVMLKMIELQBRT-WCFRLSLOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 437.89, ALogP 2.28, HBA 6, HBD 3, PSA 95.06, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)nc2)C1
InChIKey: FWYWXWNSDMWBIN-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 540.61, ALogP 5.07, HBA 7, HBD 2, PSA 116.76, QED 0.33
Compound (SMILES): Cl.Nc1c(Cl)cc(C(CO)NC2CCCCC2)cc1C(F)(F)F
InChIKey: UUBWMFCZWIEFIM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.79, ALogP 3.9, HBA 3, HBD 3, PSA 58.28, QED 0.73
Compound (SMILES): O=C(Nc1ccc2c(c1)nnn2-c1ccccc1)c1c(O)nn2ccccc12
InChIKey: CVDYMEMVGARPOC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human N-terminal GST-fusion tagged DHODH (31 to 395 residues) expressed in Escherichia coli BL21-GOLD (DE3) using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by DCIP assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.37, ALogP 3.03, HBA 7, HBD 2, PSA 97.34, QED 0.51
Compound (SMILES): COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(Cc4ccccc4)cc3C)cc12
InChIKey: ATARDLYEQPCOKZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at wild type human TR alpha LBD expressed in Escherichia coli BL21 (DE3) assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 486.52, ALogP 4.76, HBA 6, HBD 3, PSA 117.98, QED 0.33
Compound (SMILES): Cc1cc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: PCDYNIONTJOMGL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 535.69, ALogP 6.45, HBA 6, HBD 0, PSA 74.39, QED 0.3
Compound (SMILES): Fc1ccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: LMHKCNROBSSABU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.49, ALogP 4.44, HBA 4, HBD 2, PSA 75.18, QED 0.39
Compound (SMILES): Cc1cc(OCCn2nc3ccc(Cl)cc3c2C(=O)O)cc(C)c1Cl
InChIKey: JPHFJINGNKUWIH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.24, ALogP 4.74, HBA 4, HBD 1, PSA 64.35, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2nccs2)c1
InChIKey: JRCSBTFSMATOQR-GQCTYLIASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 248.26, ALogP 3.18, HBA 5, HBD 0, PSA 65.26, QED 0.62
Compound (SMILES): Cn1cc(-c2ccccc2OC2CC2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIKey: INIGWOALAMGUGD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 54.31 nM (pChEMBL 7.260000228881836)
Descriptors: MW 783.84, ALogP 4.03, HBA 10, HBD 5, PSA 200.8, QED 0.08
Compound (SMILES): CCc1nc2ccc(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)cc2[nH]c1=O
InChIKey: WWBAAJGNNHHVBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.49, ALogP 1.56, HBA 6, HBD 2, PSA 94.22, QED 0.67
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCCCCCCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: QGOMDKIQRWVQTK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 684.89, ALogP 5.66, HBA 9, HBD 4, PSA 148.48, QED 0.07
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: NTUKIROIQXTDQV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.44, ALogP 4.41, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/c1cccnc1
InChIKey: UULBQMUKTJCSOZ-XNTDXEJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.61, ALogP 6.87, HBA 7, HBD 2, PSA 109.16, QED 0.19
Compound (SMILES): COC1CCCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1
InChIKey: FMSZCTWJSSBAGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.93, ALogP 5.51, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCCNNC(=O)c1ccc(CNC(C)=O)cc1
InChIKey: WVSZQHAMBUUAOG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 291.4, ALogP 2.14, HBA 3, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): FC(F)(F)c1nccc(N2CCN(c3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: QOMUFVSBDAXVTI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.75, ALogP 1.91, HBA 8, HBD 0, PSA 75.34, QED 0.67
Compound (SMILES): CC(C)(C)C[C@@H](NCC(O)CC(=O)[O-])c1nnnn1CCCC(=O)N1CCc2ccccc2C1.[Na+]
InChIKey: FCWGEYDEKGZDRT-TVEITMRYSA-M
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase 1 (unknown origin) using YVAD-AFC as substrate by fluorescence analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 472.59, ALogP 1.94, HBA 8, HBD 3, PSA 133.47, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AOKZGIWNLXXYAS-QXKHRJMCSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 2211.8 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1356.49
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncc3nc(C)n(-c4ccc(F)cc4)c3c2c1
InChIKey: BKRGETUCKZEDSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.4, ALogP 5.29, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): COC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FYYUSSYBBDSNEP-SCAGRGRZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1011.19
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3ccnc(Cl)c3)ccc21
InChIKey: YSBXYXPXFOBLLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.84, ALogP 2.61, HBA 5, HBD 2, PSA 107.08, QED 0.68
Compound (SMILES): CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: XAJVUYXPEGURHW-XNPNQNQESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 459.59, ALogP 0.94, HBA 5, HBD 3, PSA 131.4, QED 0.52
Compound (SMILES): CCN(C(=O)COc1nc(C)c(Br)c(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: OFTSRQPYUSQTEG-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of recombinant human full length DNA polymerase theta using DNA substrate measured after 1 hrs in presence of dNTPs by plate reader assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.26, ALogP 4.78, HBA 4, HBD 0, PSA 66.22, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: DASHUKGLLYFZSN-TXINUMBWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1099.34
Compound (SMILES): CCCCOC(=O)N1CCN(C(=O)[C@H](CP(=O)(O)O)NC(=O)c2cc(N3CCN(C)CC3)nc(-c3ccccc3)n2)CC1
InChIKey: ZJTCYSPTLFEVPH-QHCPKHFHSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of tritium-labeled 2MeSADP from human P2Y12 expressed in CHO cells measured after 2 hrs by scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 617.64, ALogP 1.25, HBA 9, HBD 3, PSA 168.74, QED 0.26
Compound (SMILES): CCCC(=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)OCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: DQYHBJPTKYGXJI-VCXUAKCGSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR (unknown origin) expressed in HEK293T cells cotransfected with pCMV-Script-hFXR/pGL4.11-hSHP-Luciferase incubated for 24 hrs in presence of GW4064 by Steady-glo luciferase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 586.85, ALogP 8.06, HBA 5, HBD 1, PSA 89.9, QED 0.3
Compound (SMILES): COc1nc(N2CCN(C)CC2)ccc1Nc1nc(Oc2cccc3c2C(=O)CC3)c2cc[nH]c2n1
InChIKey: QVYHHOJUOOLZNI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 485.55, ALogP 3.78, HBA 9, HBD 2, PSA 108.5, QED 0.42
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccc(F)c(F)c3)n2)cc1C(F)(F)F
InChIKey: NRMPTGXGLBKCIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 406.31, ALogP 4.22, HBA 4, HBD 1, PSA 70.71, QED 0.66
Compound (SMILES): Cc1c(CNc2ccc(NC(=O)/C=C/c3cccnc3)cc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: RXJQTKYZRWTJDA-OVCLIPMQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.64, ALogP 6.91, HBA 6, HBD 2, PSA 101.3, QED 0.2
Compound (SMILES): C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIKey: LVVYJCDRPPCFEQ-LXKDNNOJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to 1124 residues) expressed in Sf9 cells in presence of ATP by ELISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.52, ALogP 4.92, HBA 6, HBD 1, PSA 103.74, QED 0.36
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1csc(-c2ccc(OS(N)(=O)=O)cc2)n1
InChIKey: OFOIBULGTCOPNO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.49, ALogP 2.98, HBA 6, HBD 1, PSA 102.59, QED 0.71
Compound (SMILES): O=S1(=O)CC=Cc2cc(-c3ccc(F)cc3)ccc2O1
InChIKey: DEAPWDHNWJOJCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 6 hrs prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.31, ALogP 3.23, HBA 3, HBD 0, PSA 43.37, QED 0.76
Compound (SMILES): C[C@@H]1O[C@H](NC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: ZYWNMRPOYLXAAW-XHDKGZGWSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21 incubated for 24 hrs by fluorescence polarization based competitive binding analysis
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 267.28, ALogP -0.76, HBA 5, HBD 4, PSA 99.02, QED 0.56
Compound (SMILES): CN1C(=O)NC(c2ccc(O)cc2)C2=C1c1ccccc1C2=O
InChIKey: NSRBNAIBRVAFIK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 36140 nM (pChEMBL 4.440000057220459)
Descriptors: MW 306.32, ALogP 2.7, HBA 3, HBD 2, PSA 69.64, QED 0.85
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CSCc2ccccc2CSC1(C)C
InChIKey: WLIRRQCYHFOXGC-SIXPOYHZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1135.43
Compound (SMILES): Cc1ccc(-c2c3c([nH]c(=O)c2C#N)C(C(C)C)CCC3)cc1
InChIKey: CKAHEAGCVRTHMX-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of full length human PDE9A expressed in Sf9 insect cells using [3H]-cGMP as substrate incubated for 60 mins by microbeta scintillation counter analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.41, ALogP 4.3, HBA 2, HBD 1, PSA 56.65, QED 0.9
Compound (SMILES): CCC(=O)N1CCN(c2c3ccc(-c4cccc(F)c4)cc3nn2Cc2ccccc2)CC1
InChIKey: GDWBDMKLLXWSDA-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of fluorescein tagged BID BH3 peptide from His-tagged recombinant BFL-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 24 hrs by fluorescence polarization-based competitive binding assay
Measurement: Ki = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 442.54, ALogP 4.95, HBA 4, HBD 0, PSA 41.37, QED 0.44
Compound (SMILES): CC(C)OC(=O)N1CCC(n2ncc3ccc(-c4cc(F)c(S(C)(=O)=O)cc4F)nc32)CC1
InChIKey: MJTUKFVFXWZPAK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 478.52, ALogP 3.96, HBA 7, HBD 0, PSA 94.39, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)NC2CCCc3cnccc32)cc1
InChIKey: XINKWGLXVLWLIU-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin)
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 346.45, ALogP 3.22, HBA 4, HBD 1, PSA 68.29, QED 0.9
Compound (SMILES): CCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIKey: RWLGAQGPXIGRMF-SCFUHWHPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N7-MTase activity of SARS-CoV-2 N-terminus hexahistidine tag nsp14 expressed in Escherichia coli C2566 using [3H]SAM as substrate incubated for 30 mins in presence of mGpppAC4 synthetic RNA by radioactive filter binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 558.37, ALogP 0.41, HBA 12, HBD 3, PSA 199.83, QED 0.27
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1Cc1ccc(Cl)cc1Cl
InChIKey: DWTUDPUXXBGYRD-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 522.41, ALogP 2.07, HBA 6, HBD 3, PSA 118.37, QED 0.46
Compound (SMILES): CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: KULPPFCRBINTBS-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) in presence of high ATP
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.53, ALogP 3.92, HBA 8, HBD 3, PSA 107.78, QED 0.38
Compound (SMILES): N#Cc1c[nH]c2c(I)cccc12
InChIKey: AHWCTWLTGFCRPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of [gamma-33P]-ATP from GST-fused recombinant human DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR as substrate incubated for 30 mins by scintillation counting analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 268.06, ALogP 2.64, HBA 1, HBD 1, PSA 39.58, QED 0.73
Compound (SMILES): Cc1cc(OCC(=O)Nc2nonc2NC(=O)COc2ccc(Cl)c(C)c2)ccc1Cl
InChIKey: LTUZXVBKPTUGTE-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.29, ALogP 4.03, HBA 7, HBD 2, PSA 115.58, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)cn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O[C@H]2[C@H]1O)O[C@H]3n1cc(I)c2c(N)ncnc21
InChIKey: VETMLNCKWQOXLW-LAMCKDNKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 3488 nM (pChEMBL 5.460000038146973)
Descriptors: MW 908.23, ALogP 0.78, HBA 18, HBD 6, PSA 283.9, QED 0.12
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: AVDDDCNESUOOSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.37, ALogP 4.09, HBA 5, HBD 2, PSA 81.33, QED 0.4
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)c2oc3ccccc3c21
InChIKey: BOGSTPPFGJXADK-QFIPXVFZSA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 467.55, ALogP 3.23, HBA 5, HBD 3, PSA 101.24, QED 0.3
Compound (SMILES): O=C(c1ccccn1)N1CCN(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: DDUMZFBUNOKXMQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells measured after 1 hr by Microbeta plate reader method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 462.43, ALogP 3.36, HBA 5, HBD 0, PSA 42.92, QED 0.66
Compound (SMILES): O=C1NC(c2c(F)cccc2Cl)Nc2ccccc21
InChIKey: DUZLGCVFNSELGL-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc(/C=C2\SC(=S)NC2=O)cc1/C=C/C(C)(C)C
InChIKey: UKFKSXGIGFCXAA-FAGQLRNJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of FLAG-tagged full-length human recombinant DYRK1A (127 to 485 residues) expressed in Escherichia coli assessed as reduction in autophosphorylation at Ser97 residue by Western blot analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 333.48, ALogP 4.24, HBA 4, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): Cc1ccc2nc3c(c(NCCN4CCCCC4)c2c1)CCCC3
InChIKey: GHXSXRQVSCGYBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2542 nM (pChEMBL 5.590000152587891)
Descriptors: MW 323.48, ALogP 4.32, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@H]3c4c(c5cc(C#N)ccc5n4C)CCN(C2)[C@@H]13
InChIKey: CFFOSJJSWQGUJG-SLGAXEFGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT transfected in HEK cells using APP+ as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by fluorescence plate reader assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 319.45, ALogP 3.81, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(Cl)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: IHKHKMXWPFOHFR-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 457.79, ALogP 3.83, HBA 6, HBD 1, PSA 73.38, QED 0.74
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: QKSBODUPEIWERR-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 419.41, ALogP 1.41, HBA 7, HBD 4, PSA 158.07, QED 0.33
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)Nc5nc6c(C)cccc6s5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: JSFOHXXXAMNJBS-AGVBZOQSSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 43880 nM (pChEMBL 4.360000133514404)
Descriptors: MW 612.88, ALogP 8.75, HBA 6, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
InChIKey: UMHNECZGRKOOCF-RHSMWYFYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin (67 to 406 residues) expressed in HEK293 cells using Nma-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-Dnp as fluorescent quenching substrate incubated for 1 hr by FRET analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 430.51, ALogP 1.22, HBA 8, HBD 2, PSA 110.61, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)c2noc3ccccc23)c1
InChIKey: WPSFFKZRZNVSIY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 268.27, ALogP 3.09, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)c1cc(C(C)C)c(O)cc1O
InChIKey: CQKSMNNKTNAHKA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 367.5 nM (pChEMBL 6.429999828338623)
Descriptors: MW 400.48, ALogP 3.78, HBA 5, HBD 4, PSA 110.1, QED 0.4
Compound (SMILES): Cc1nnc(SC(=O)c2ccc3cc[nH]c3c2)s1
InChIKey: GMLYZJOMQIAZCF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 275.36, ALogP 3.26, HBA 5, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
InChIKey: USQUWNWHXKEUFO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as substrate incubated for 120 mins in the presence of ATP by HTRF assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 714.65, ALogP 5.53, HBA 11, HBD 2, PSA 104.32, QED 0.26
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1
InChIKey: QMKQBWBMFNHWCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 442.52, ALogP 2.71, HBA 6, HBD 2, PSA 85.13, QED 0.41
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CC4)cc3F)c2cc1OC
InChIKey: SGPBVHZKZSLNJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 585.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 477.5, ALogP 4.55, HBA 8, HBD 2, PSA 99.53, QED 0.38
Compound (SMILES): COc1cc(OCc2csc(N3CCOCC3=O)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
InChIKey: UUMSOAPDYDVSCJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells assessed as reduction in H-Ala-Phe(4-F)-Pro-Gly-Trp-Leu-Val-Lys-Asn-Gly-NH2 induced intracellular calcium mobilization pretreated with compound for 30 mins followed by agonist addition for 30 mins by FLIPR method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 513.56, ALogP 3.62, HBA 12, HBD 0, PSA 113.45, QED 0.32
Compound (SMILES): Cc1ncccc1N(C)C(=O)c1ccc(-c2ccc(OS(N)(=O)=O)cc2)o1
InChIKey: NCQRQCWTDLFDFT-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.42, ALogP 2.51, HBA 6, HBD 1, PSA 115.73, QED 0.72
Compound (SMILES): Cc1ncc(/C=C/c2ccc(CN3CCCCC3)c(O)c2)c2c1OC(C)(C)OC2
InChIKey: KEMRSZTUJBXUKD-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 394.52, ALogP 4.9, HBA 5, HBD 1, PSA 54.82, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(CNc5ccccc5)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: AZUUDKHVTNEDSF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S triple mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.65, ALogP 5.65, HBA 7, HBD 2, PSA 61.25, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(C)c2)n1
InChIKey: PIFYSUAUZBQCOJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 337.38, ALogP 2.39, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): CN1CCC(N(Cc2ccc(F)cn2)C(=O)NCc2ccc(OCC(F)(F)F)c(Cl)c2)CC1
InChIKey: DBDQTSXMBHDFHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.91, ALogP 4.62, HBA 4, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1
InChIKey: TWQMYDGVEKAUFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 349.6 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.62, ALogP 4.32, HBA 5, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CNc1ncc(C(C)C)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12
InChIKey: VJKNRVJKHOCCCG-DLBZAZTESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant human EGFR L858R/T790M (669 to end residues) double mutant expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 411.49, ALogP 3.24, HBA 8, HBD 3, PSA 99.09, QED 0.59
Compound (SMILES): O=P([O-])(Oc1cc2ccccc2c2ccccc12)Oc1cc2ccccc2c2ccccc12.[Na+]
InChIKey: SRWWSUSMFRYQKH-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.43, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): O=C(NCC1CCN(Cc2c(Cl)cccc2Cl)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: OFZHZGCHBASLLU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 550.49, ALogP 6.01, HBA 4, HBD 3, PSA 90.12, QED 0.26
Compound (SMILES): COc1ccc(F)c(C(=O)N2CCC(Cc3cccc(Oc4cc(C(F)(F)F)ccn4)c3)CC2)c1
InChIKey: USHOAJKVABUVIK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.48, ALogP 6.14, HBA 4, HBD 0, PSA 51.66, QED 0.39
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(C(=O)NC3CCCC3)cc2)c1OC
InChIKey: LMLGOAFWNQMRIC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 571.64, ALogP 3.86, HBA 8, HBD 5, PSA 163.44, QED 0.24
Compound (SMILES): CC1CCCCN1CCCOc1cc2c3c(nccc3c1)-c1ccccc1C2=O
InChIKey: DZAQBPFDHYWLGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AchE using acetylcholine iodide as substrate incubated for 10 mins followed by substrate addition measured at 0 to 180 secs by Ellman's method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 386.5, ALogP 5.09, HBA 4, HBD 0, PSA 42.43, QED 0.45
Compound (SMILES): CCOC(=O)N1C[C@@H](C)N(c2ncc3[nH]nc(-c4ccc(N5CCN[C@H](C)C5)nc4)c3n2)[C@@H](C)C1
InChIKey: JWCRFDJCAWSIKY-ZACQAIPSSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 479.59, ALogP 2.27, HBA 9, HBD 2, PSA 115.4, QED 0.58
Compound (SMILES): CCCCC[C@@H]1OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C(=O)[C@H](CCCCC)OC(=O)[C@@H](C)N(C)C1=O
InChIKey: CMEGQABRBDDBTQ-WRRUDTOOSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: E9Q401
Assay: Inhibition of RyR2 in Casq2 gene knockout mouse cardiomyocytes assessed as reduction in calcium sparks frequency incubated for 30 mins
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 853.11, ALogP 5.36, HBA 12, HBD 0, PSA 186.44, QED 0.11
Compound (SMILES): C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2cnc(OC3CCC3)cc2C)C1
InChIKey: JRDCMCGXAMAUNZ-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST-tagged human BTK expressed in Sf21 cells assessed as inhibition constant using NH2-KKKAPFSWYLPEEG as substrate in presence of ATP measured for 2 hrs by microplate reader assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 532.63, ALogP 4.52, HBA 7, HBD 2, PSA 116.76, QED 0.45
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)NC2=O)ccc1O
InChIKey: BLHXTUCOFJOMCR-POHAHGRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using DYRKtide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): Cl.O=C(CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1)N[C@@H]1CCNC1
InChIKey: XFOUUDISTGUOAQ-MNEBBRPYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant His-tagged FLT3 kinase domain (564 to 958 residues) expressed in baculovirus expression system incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 403.44, ALogP 1.67, HBA 6, HBD 4, PSA 103.85, QED 0.46
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2cc(F)cc(F)c2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: VDHFMZJXZJDOGF-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 508.5, ALogP 1.32, HBA 7, HBD 1, PSA 119.08, QED 0.44
Compound (SMILES): NCc1nccn1[C@H]1C[C@H](c2nc3ccccc3n2Cc2ccccc2)N(C(=O)c2cnc3[nH]ccc3c2)C1
InChIKey: KQGVGWAIXJGROB-JYFHCDHNSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant INMT (1 to 263 residues) expressed in Escherichia coli BL21 (DE3) cells using S-(5'-Adenosyl)-L-methionine chloride dihydrochloride and 9H-pyrido[3,4-b]indole as substrate incubated for 2.5 hrs by MTase-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.61, ALogP 4.44, HBA 7, HBD 2, PSA 110.65, QED 0.34
Compound (SMILES): O=c1[nH]c2ccc(-c3cccnc3)cc2c2c1nnn2-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
InChIKey: BWLUIBQVJJSIJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Binding affinity to wild-type human partial length RIOK2 (M1 to D313 residues) expressed in mammalian expression system assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 491.48, ALogP 3.75, HBA 7, HBD 2, PSA 91.73, QED 0.4
Compound (SMILES): O=C(NCc1ccco1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1Cc1ccc(Cl)cc1Cl
InChIKey: FJUIGGAFQMBOTQ-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 506.35, ALogP 1.61, HBA 6, HBD 3, PSA 131.51, QED 0.47
Compound (SMILES): Cc1c2c(nn1CC(=O)N(C)c1ccccc1)CCC2
InChIKey: IRDAJCDJEHKPSL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 2.34, HBA 3, HBD 0, PSA 38.13, QED 0.86
Compound (SMILES): Cc1nc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(N2CCN(CCO)CC2)n1
InChIKey: POISYAXGHAPNIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 496.58, ALogP 1.9, HBA 9, HBD 2, PSA 111.78, QED 0.4
Compound (SMILES): CNC(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: LOSGIAAIPQZHFX-CSKARUKUSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of N-terminal 6His-MBP-tagged recombinant human IP6K1 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.31, ALogP 3.25, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2c(NC(=O)c3cccc(OCCOCCOCCOCCOCCOCCOCC(=O)O)c3)sc3c2CCC(C)(C)C3)ccc1CCc1ccc(-c2ncco2)cc1
InChIKey: JBIUOFKDJBTIDZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 928.11, ALogP 8.08, HBA 13, HBD 3, PSA 186.14, QED 0.04
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)Cc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H]1O
InChIKey: DLEFFEDEXVBTBM-CIPJCTFPSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.59, ALogP 1, HBA 11, HBD 5, PSA 185.87, QED 0.2
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccccc2Br)n1
InChIKey: JSCGCOLHKKUWPT-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.08, ALogP 2.04, HBA 4, HBD 2, PSA 75.35, QED 0.88
Compound (SMILES): O=C(Nc1ccncc1)c1noc2ccccc12
InChIKey: OLDOAIHQBYYJCF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in HEK293T cells co-transfected with renilla and HRE-firelfly luciferase incubated for 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 2.48, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COc1cc(OC)c(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c(OC)c1
InChIKey: XKGXFFLNAJDQLG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.42, ALogP 4.86, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): COc1cc(CN)cc(OC)c1-c1ncn(C)c1-c1ccc(C#N)cc1
InChIKey: ZMYTUDHTGNNWHO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.41, ALogP 3.1, HBA 6, HBD 1, PSA 86.09, QED 0.77
Compound (SMILES): C[C@@H]1CN(c2ccc(-c3n[nH]c4cnc(N5[C@H](C)CNC[C@@H]5C)nc34)cn2)CCN1
InChIKey: HDOGFVCZWYLGCM-KFWWJZLASA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant N-terminal GST tagged ALK2 (147 to end residues) expressed in baculovirus infected in Sf9 cells assessed as loss of peptide phosphorylation activity using peptide substrate in presence of ATP and measured after 3 hrs by HTRF assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.53, ALogP 1.4, HBA 8, HBD 3, PSA 97.89, QED 0.6