lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(C#Cc3ccc4[nH]c(C)nc4c3)c(C(N)=O)c2N)c1
InChIKey: LDESHQZMCRWWMD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of N-terminal 6-his tagged human wild type FGFR1 (458 to 765 residues) expressed in Escherichia coli BL21 cells using Tyr 04 peptide as substrate incubated for 1 hr by FRET based Z-lyte assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.48, ALogP 2.32, HBA 6, HBD 4, PSA 144.71, QED 0.28
Compound (SMILES): CCC(c1cn(-c2cccc(C(=O)O)c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: QDXPGHDFFYFZDH-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): COC/C=C/C(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: QVYHTLSYHGOZFD-NSCUHMNNSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1 in human SK-HEP1 cells assessed as inhibition of TEAD1 reporter activity by reporter assay
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 525.49, ALogP 3.69, HBA 7, HBD 2, PSA 106.85, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(=O)[nH]n2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: GDTPBQMTTPSWKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.21, ALogP 4.51, HBA 4, HBD 3, PSA 96.11, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1Cc2cccc(c2)OC/C=C/c2cccc3c2CC(CC(=O)N1C)N3C(=O)c1cncc2cccnc12
InChIKey: WQVIYOBOLQRUOL-AHXGOBKMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 561.64, ALogP 3.81, HBA 6, HBD 1, PSA 104.73, QED 0.4
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1nccs1
InChIKey: BWSZCUWFUVRWBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.46, ALogP 2.7, HBA 6, HBD 2, PSA 80.04, QED 0.73
Compound (SMILES): COc1cc(OC)c2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: VDJHRLPVQFOQDN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 437.47, ALogP 4.24, HBA 6, HBD 1, PSA 94.84, QED 0.48
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCOC1
InChIKey: ATCDTYSSXUBZKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 496.57, ALogP 1.14, HBA 8, HBD 3, PSA 136.99, QED 0.37
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NN=CC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: RMLAGZQLGDHANM-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 692.7, ALogP 2.76, HBA 12, HBD 2, PSA 150.82, QED 0.38
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: VPFJQJQKPLOMHK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 606.98, ALogP 7.48, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): NOC[C@H]1CCNC1
InChIKey: ZTLUVRQAZGGKNA-YFKPBYRVSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 116.16, ALogP -0.51, HBA 3, HBD 2, PSA 47.28, QED 0.48
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(C(C)=O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: BISGKNVXBJIJFA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 241.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 467.53, ALogP 4.54, HBA 7, HBD 1, PSA 90.92, QED 0.37
Compound (SMILES): C[C@H]1CCCN(Cc2cc3c(Br)cn(-c4cccc([C@H](c5nncn5C)C5CCC5)c4)c(=O)c3[nH]2)C1
InChIKey: FTRKOGLOMRXUDB-AVRWGWEMSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 549.52, ALogP 5.37, HBA 6, HBD 1, PSA 71.74, QED 0.35
Compound (SMILES): CC(=O)Nc1cccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)c1
InChIKey: QBSJVEJUDQNTLQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 431.5, ALogP 3.44, HBA 7, HBD 3, PSA 100.78, QED 0.35
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)N1CCCc2cc(N3CCN(C(=O)C4CCOC4)CC3)ccc21
InChIKey: NZACIRKUDZNMLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 1 hrs by dual FRET assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 498.65, ALogP 2.5, HBA 5, HBD 0, PSA 73.4, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1
InChIKey: PUXBZAHYRIRUHS-SYZQJQIISA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 642.74, ALogP 3.54, HBA 10, HBD 5, PSA 168.89, QED 0.09
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CC4)CC3)nc2n1C1CCCC1
InChIKey: UONJIJNAQUHOLY-IYARVYRRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) using CTD3 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.57, ALogP 3.72, HBA 6, HBD 2, PSA 75.08, QED 0.76
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: IDGLRSOSRNOANF-CHHVJCJISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 458.45, ALogP 4.02, HBA 8, HBD 1, PSA 122.51, QED 0.35
Compound (SMILES): CC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(C)=O)C(C)C)C(N)=O
InChIKey: HOQHPPCJBSJCAK-NAJCDGJESA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Binding affinity to RAD51 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 56.71 nM (pChEMBL 7.25)
Descriptors: MW 643.79, ALogP 0.13, HBA 7, HBD 8, PSA 224.61, QED 0.12
Compound (SMILES): CN(C)c1ccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)cn(-c3ccc(F)cc3F)c2n1
InChIKey: HLCFPGJYFWKPTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Positive allosteric modulator activity at human M2 receptor co-expressing mouse GIRK1 and rat GIRK4 subunits in CHO-DUKX cells assessed as changes in acetylcholine-induced membrane potential hyperpolarization by FLIPR analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.54, ALogP 4.43, HBA 5, HBD 1, PSA 67.23, QED 0.6
Compound (SMILES): Cc1csc(-c2nc(SCc3cccc(Cl)c3)[nH]c(=O)c2C#N)c1
InChIKey: CYFFHIDCFSONAX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Displacement of [3H]cGMP from PDE1C2 (147 to 531 residues)(unknown origin) incubated for 15 mins by scintillation counter analysis
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.89, ALogP 4.62, HBA 5, HBD 1, PSA 69.54, QED 0.53
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cccn1C
InChIKey: OYCSYKKKSNEEPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.45, ALogP 2.58, HBA 5, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cn1cc(CCN(CCc2cccc3[nH]c(=O)[nH]c23)CC2CCC2)cn1
InChIKey: RJADCCYLZGCXIQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.47, ALogP 2.48, HBA 4, HBD 2, PSA 69.71, QED 0.65
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CN)c1c[nH]c2ccc(OC)cc12)c1nc(-c2ccc(CCOC)cc2)c[nH]1
InChIKey: UKSDDVQPQZZVPL-BVAGGSTKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.65, ALogP 4.85, HBA 5, HBD 4, PSA 118.05, QED 0.21
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc4c(c3)CCCC4)cc2C(N)=O)c1
InChIKey: BZYFAPVOFWIXAR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant RIPK1 (1 to 327 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.46, ALogP 4.99, HBA 4, HBD 3, PSA 80.04, QED 0.57
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4cccc(/C=C/C(=O)NO)c4)C(=C)[C@@H]3C[C@H]12
InChIKey: MTPNJUGVTHATMN-CWYAVDRDSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (acetyl)-AMC as substrate preincubated with compound for 1 hr followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 508.57, ALogP 3.1, HBA 7, HBD 3, PSA 131.03, QED 0.18
Compound (SMILES): O=C(O)CC(CN1CC(C(F)(F)CCc2ccc3c(n2)NCCC3)C1)c1ccnc(C2CC2)c1
InChIKey: KUWLFICUWHJRFH-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphaVbeta6 in human K562 cells using GST-LAP1 as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 470.56, ALogP 4.47, HBA 5, HBD 2, PSA 78.35, QED 0.53
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc2nc(-c3ccc(Br)o3)c(-c3ccc(Br)o3)nc2c1
InChIKey: HORYMJQXPIFQIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 12960 nM (pChEMBL 4.889999866485596)
Descriptors: MW 585.28, ALogP 6.56, HBA 6, HBD 2, PSA 89.01, QED 0.22
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1
InChIKey: RIUQBCMBJCYXKH-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into cDNA using DIG-labelled dNTP preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 500.58, ALogP 4.27, HBA 9, HBD 1, PSA 132, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3c(=O)n1CC2
InChIKey: GPYYYOWJJBCFEG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 37.65 nM (pChEMBL 7.420000076293945)
Descriptors: MW 539.51, ALogP 5.46, HBA 6, HBD 2, PSA 90.82, QED 0.34
Compound (SMILES): Cc1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(C)cc2O)cc1
InChIKey: VUCBRPQQAIVWFO-YBFXNURJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 extracted from insect cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 338.44, ALogP 3.74, HBA 5, HBD 2, PSA 66.2, QED 0.56
Compound (SMILES): COc1ccc([C@H]2CSc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)c(F)c1
InChIKey: AMPHHHSDHFRUFB-LEAFIULHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.61, ALogP 5.84, HBA 5, HBD 1, PSA 41.93, QED 0.42
Compound (SMILES): O=C1CCC(c2ccnc3[nH]ccc23)C(=O)N1
InChIKey: MYOCQYIUSHYZKA-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COC(=O)[C@H](CSS(=O)(=O)c1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCC2)nn1
InChIKey: YCQJZMBVRVIPPM-XADRRFQNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 558.68, ALogP 3.86, HBA 11, HBD 1, PSA 121.64, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc(-c4ccc(F)cc4)cs3)n2)cc1
InChIKey: JNWUWGYSAITSDH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 460.49, ALogP 4.01, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): O=c1ccc2cc(OCc3cccc(F)c3)ccc2o1
InChIKey: RRBUUSQACCMOAL-UHFFFAOYSA-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 microplate reader analysis
Measurement: IC50 = 569.45 nM (pChEMBL 6.25)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2cnn(CCO)c2)cc(-c2ccc(CN3CCCC3)s2)c1
InChIKey: BFSVMAKTGXSCKS-RUZDIDTESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 601.82, ALogP 5.61, HBA 8, HBD 2, PSA 82.86, QED 0.21
Compound (SMILES): COc1ccccc1C(CCN(C)C)Oc1cccc2c1OCO2.O=C(O)C(=O)O
InChIKey: IYHJOIJSYUVCRS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 221.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.4, ALogP 3.5, HBA 5, HBD 0, PSA 40.16, QED 0.78
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccccc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RHNZKZYSNDJWQK-WMPKNSHKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 722.92, ALogP 9.28, HBA 8, HBD 0, PSA 113.04, QED 0.21
Compound (SMILES): COc1cc(OC)c2nc(-c3cc(C)cc4nc(SC)ncc34)sc2c1
InChIKey: RKMLXRCINHCDDF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.5, ALogP 4.95, HBA 7, HBD 0, PSA 57.13, QED 0.37
Compound (SMILES): COc1cn([C@@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-MHZLTWQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): O=c1[nH]c(=S)[nH]c(O)c1-c1ccccc1
InChIKey: NCTFZUUDZXRELF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 220.25, ALogP 1.81, HBA 3, HBD 3, PSA 68.88, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN(C)C(=O)CCOCCOCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: XOVZPZMPKFUBTO-SDUXYPNESA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1524.9
Compound (SMILES): CCn1cc(C)c2c([C@H](N)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: OTAZRBFTGFRCJI-CYBMUJFWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 365.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.73, QED 0.77
Compound (SMILES): O=c1c2cc(Cl)ncc2nc(Cl)n1-c1ccc(Cl)c(NS(=O)(=O)c2c(F)cccc2F)c1
InChIKey: STOAFCBHDCINDG-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells assessed as decrease in SEAP secretion incubated for 3 hrs followed by C12-iE-DAP stimulation for 20 hrs by spectrophotometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 517.73, ALogP 4.82, HBA 6, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)c(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C
InChIKey: CEHHRWUPBYHYDN-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 TR-FRET analysis
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 937.13, ALogP 12.23, HBA 9, HBD 4, PSA 160.28, QED 0.06
Compound (SMILES): O=C(Nc1ccc(OCc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: NECPYTFZOCELBH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.83, ALogP 6.07, HBA 3, HBD 2, PSA 67.01, QED 0.39
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)Nc2c(N)nc(N)[nH]c2=O)cc1)C(=O)O
InChIKey: LHQWPQBAMHMOKQ-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.4, ALogP -0.97, HBA 8, HBD 8, PSA 248.41, QED 0.25
Compound (SMILES): O=c1c(NCCc2ccc(Cl)c(Cl)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: NDPDCCPSECFWOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.67, ALogP 4.64, HBA 4, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cnc(OC)nc34)sc2c1
InChIKey: AZZVFARCVOMXRI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 32.43 nM (pChEMBL 7.489999771118164)
Descriptors: MW 371.85, ALogP 4.89, HBA 6, HBD 0, PSA 57.13, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIKey: MRWCZTWNWLZLSQ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.88, ALogP 4.31, HBA 6, HBD 2, PSA 127.64, QED 0.4
Compound (SMILES): CC1(C)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCC(OC(F)(F)F)CC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BFMREUKDVLKRSV-RSYJMCPGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 2268.8 nM (pChEMBL 5.639999866485596)
Descriptors: MW 841.06, ALogP 6.55, HBA 9, HBD 6, PSA 166.81, QED 0.15
Compound (SMILES): Cc1cc(N)nc2ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)CC(C)C)cc12
InChIKey: OHYNTMOKPDTVSO-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 416.45, ALogP 4.84, HBA 4, HBD 1, PSA 72.11, QED 0.65
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NC(=O)Nc4ccc(C#N)cc4)c3)sc12
InChIKey: LQCNWCOPOSXNBZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) pretreated for 10 mins followed by addition of FAM-labeed peptide and ATP as substrate by caliper mobility shift assay
Measurement: IC50 = 414.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.52, ALogP 5.4, HBA 5, HBD 4, PSA 122.7, QED 0.33
Compound (SMILES): NC(CCC(=O)O)P(=O)(O)CCc1cccc(Cl)c1
InChIKey: DWQZSPNUMOXYEK-UHFFFAOYSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: P16406
Assay: Inhibition of recombinant mouse aminopeptidase A activity
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 305.7, ALogP 2.3, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(n1)C(=O)C(N)=CC2=O
InChIKey: SFOJXUVXQNCDTG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 275.27, ALogP 1.84, HBA 5, HBD 1, PSA 96.84, QED 0.86
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B(O)O)cc3)cc2C)[C@H]1NC(C)=O
InChIKey: PWBBMJPMTCCBFO-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase in Influenza A virus A/Puerto Rico/8/1934 H1N1 using MUNANA as substrate incubated for 40 mins by chemiluminescence based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.45
Compound (SMILES): Cn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3ccc4c(c3)CCC4)ncc21
InChIKey: OIQBTXJRCUDUAE-QHCPKHFHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal GST-tagged recombinant human LSD1 (172 to 852 residues) expressed in Baculovirus insect cells using Bio-H3K4me2 (1 to 24 residues) as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 465.58, ALogP 4.94, HBA 5, HBD 1, PSA 70.87, QED 0.46
Compound (SMILES): Fc1csc(C2CNCCO2)c1
InChIKey: LXAZJHVSDZUWTC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 187.24, ALogP 1.55, HBA 3, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cnc(N)nc1)Cc1ncc(C)s1
InChIKey: PHPVJYFROGSVHC-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human full length N-terminal CypA (1 to 165 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 511.68, ALogP 3.62, HBA 8, HBD 2, PSA 117.34, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN1CCc3cc(NC(=O)NCC4CCOCC4)ccc3C1C2
InChIKey: UKONCFNOEHUMJN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 21.25 nM (pChEMBL 7.670000076293945)
Descriptors: MW 451.57, ALogP 3.91, HBA 5, HBD 2, PSA 72.06, QED 0.72
Compound (SMILES): CN1CCN(c2nc3cnc(-c4cnc5cccnn45)cc3n(Cc3ccccc3)c2=O)CC1
InChIKey: PKTRRQPUNPNCHT-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 452.52, ALogP 2.3, HBA 9, HBD 0, PSA 84.45, QED 0.41
Compound (SMILES): COP(=O)(OC)N1CCc2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2C1
InChIKey: ONZWRKAJHRUHHG-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 505.52, ALogP 5.93, HBA 8, HBD 1, PSA 109.6, QED 0.29
Compound (SMILES): COc1ccc(-c2nc3cnc(NCC(F)(F)F)nc3n(-c3cccc(OC(F)F)c3)c2=O)cc1
InChIKey: HZNIKJFDNONYKU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.39, ALogP 4.43, HBA 8, HBD 1, PSA 91.16, QED 0.38
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: IBKBNNZZQOIWCI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 8840 nM (pChEMBL 5.050000190734863)
Descriptors: MW 376.31, ALogP 3.9, HBA 3, HBD 2, PSA 53.6, QED 0.78
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n([C@H]5CC[C@H](C)C5)c(C)cn4n3)n2)CC1
InChIKey: YANSEIYMYYCSEL-RDJZCZTQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 409.54, ALogP 3.95, HBA 8, HBD 1, PSA 72.51, QED 0.69
Compound (SMILES): O=C1CCC(c2cccc3[nH]ncc23)C(=O)N1
InChIKey: HTALTKFYFHBVEB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 229.24, ALogP 1.08, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): O=C1CCN(c2ccncc2)C(=O)N1
InChIKey: KUSNJTGQPNOAQO-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells assessed as apparent dissociation constant incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: Kd > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 191.19, ALogP 0.53, HBA 3, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: JBNRDLYTPUJMMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 557.06, ALogP 7.86, HBA 8, HBD 2, PSA 105.83, QED 0.16
Compound (SMILES): CCc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: SCKZWUUFLYGCOM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.53, ALogP 5.12, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): COCCCc1nc(-c2ccc(F)cc2)c(-c2ccnc3[nH]c(-c4ccccc4)cc23)[nH]1
InChIKey: IYNIAIYSFSLBHP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 426.5, ALogP 6.01, HBA 3, HBD 2, PSA 66.59, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CC3(COC3)C2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: IEQHHHPKHFYLKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.49, ALogP 4.34, HBA 6, HBD 1, PSA 77.85, QED 0.52
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CC(C)(C)C5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: NNUOTNQCRCOYAJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 503.05, ALogP 4.8, HBA 6, HBD 1, PSA 71.74, QED 0.43
Compound (SMILES): COc1cc(Cl)c2nc(-c3cc(C)cc4cncnc34)sc2c1
InChIKey: FYUWMIVUCRSKAY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 72.31 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.82, ALogP 4.88, HBA 5, HBD 0, PSA 47.9, QED 0.52
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@@]5(CCN(C)C5=O)CC4)n3)n2)C[C@@H]1F
InChIKey: QOVIQJMRAVAYLQ-FDTRYVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M/C797S mutant (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 510.62, ALogP 3.5, HBA 9, HBD 1, PSA 92.82, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(C3CCCCC3)no2)cc1O
InChIKey: IXKUBNWDRPTQAI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1526 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.36, ALogP 2.3, HBA 6, HBD 3, PSA 125.55, QED 0.76
Compound (SMILES): COCCNc1cc(-c2ccccc2)nc2c(-c3ccccc3)cnn12
InChIKey: HWYXOCHYQSPBRI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.42, ALogP 4.12, HBA 5, HBD 1, PSA 51.45, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1CCN(CCc1ccccc1)CC1CCC1
InChIKey: BXVILHLAXVJZPZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.48, ALogP 3.67, HBA 2, HBD 1, PSA 46.33, QED 0.76
Compound (SMILES): COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1
InChIKey: OEUZSFMWEHHQCN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 16950 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.28, ALogP 3.56, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: LTUBYUSEAQPRBS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 519.44, ALogP 4.52, HBA 4, HBD 2, PSA 79.9, QED 0.53
Compound (SMILES): CNC(=O)C1CCN([C@H](C)c2cccc3ccccc23)CC1
InChIKey: CZZJGSBLVCEZDX-CQSZACIVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro extracted from Escherichia coli Rosetta 2(DE3) cells by fluorescence based analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.41, ALogP 3.36, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCc1nc(-c2cnc(N)c(OC(F)(F)F)c2)c2ccc(C3(N4CCOCC4)CC3)cn12
InChIKey: FVDSOUUUXQONIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 447.46, ALogP 3.76, HBA 7, HBD 1, PSA 77.91, QED 0.64
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-CALCHBBNSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): Cc1c(O)cccc1-c1ccc2nc(NC(=O)C3CC3F)sc2c1
InChIKey: MBGWSLGJUQDACI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 342.4, ALogP 4.27, HBA 4, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(CNC(=O)NCC6CCOCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: ACJWBRBQIPIXBX-AXVIEPDDSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 594.88, ALogP 7.26, HBA 4, HBD 2, PSA 84.5, QED 0.36
Compound (SMILES): CCC(=O)N1C[C@H](c2ccc(F)cc2)N(C(=O)C(=O)Nc2cnc(N)c(C)c2)C[C@H]1C
InChIKey: KNPWNJHUDVYDNH-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.48, ALogP 2.26, HBA 5, HBD 2, PSA 108.63, QED 0.73
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@H]3CCNC3)C2)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: MTRRBVNICSQRRU-RJIVXFJJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.04, ALogP 4.58, HBA 4, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): CCc1ccccc1-n1cnc2oc(-c3ccccc3)c(-c3ccccc3)c2c1=N
InChIKey: YPRCABOLZXAWFA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.47, ALogP 5.99, HBA 4, HBD 1, PSA 54.81, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)Nc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)cc1
InChIKey: XOTKZUPITMBPCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 405.46, ALogP 6.12, HBA 4, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccc(C)cc3)n2)cc1
InChIKey: AUCRENJHYNORFB-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 402.38, ALogP 4.7, HBA 5, HBD 2, PSA 76.14, QED 0.65
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIKey: RKTOAPICOLRLFM-QAZJBWOESA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 649.83, ALogP 6.47, HBA 5, HBD 2, PSA 104.81, QED 0.21
Compound (SMILES): O=CNCCNC(=O)c1ncc2c(=O)n(Cc3ccccc3)ccc2c1O
InChIKey: QRFNSQLRALBCOL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 366.38, ALogP 0.63, HBA 6, HBD 3, PSA 113.32, QED 0.42
Compound (SMILES): Cc1cc(NC(=O)C(=O)N2C[C@@H](C)N(C(=O)C(C)(C)C)C[C@@H]2c2ccc(F)cc2)cnc1N
InChIKey: OKRVXUZUYVHMDS-DNVCBOLYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.53, ALogP 2.9, HBA 5, HBD 2, PSA 108.63, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)CCCCCNC(=O)c4ccc5c(c4)C(=O)OC54c5ccc(O)cc5Oc5cc(O)ccc54)c(Cl)c32)CC1
InChIKey: WKNGSUNDUICULN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Binding affinity to ASH1L SET domain (2046 to 2330 residues)(unknown origin) assessed as dissociation constant incubated for 1 hr by FP assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 948.52, ALogP 7.78, HBA 11, HBD 5, PSA 202.52, QED 0.04
Compound (SMILES): O=C(O)c1cnn(-c2ccc(-c3ccoc3)cn2)c1
InChIKey: UZIIDJAIDJLQGS-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 255.23, ALogP 2.23, HBA 5, HBD 1, PSA 81.15, QED 0.78
Compound (SMILES): C[C@@H](Oc1ccc(-c2ccn[nH]2)cc1)c1cncc(-c2nc(Cl)c[nH]2)c1
InChIKey: WKNCMSKKBMEJIA-GFCCVEGCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.82, ALogP 4.66, HBA 4, HBD 2, PSA 79.48, QED 0.54
Compound (SMILES): O=C(c1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1NCCc1ccccc1)N1CCCC1
InChIKey: CRUWLRUCERSXLW-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 preincubated for 10 mins followed by AMP addition measured after 90 mins by Green Malachite Phosphate assay
Measurement: IC50 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 406.45, ALogP 1.41, HBA 6, HBD 3, PSA 123.84, QED 0.57
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CCNC2)ccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: HMRPWSCZDFRRAO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease assessed as dissociation constant by SPR analysis
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.66, ALogP 5.49, HBA 7, HBD 3, PSA 83.87, QED 0.25