lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(F)CNCC1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: FFXLTQWWGMSXMP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 315.33, ALogP 2.42, HBA 5, HBD 2, PSA 54.25, QED 0.78
Compound (SMILES): O=C(CO)NCCc1ccc(O)c(O)c1
InChIKey: HWZLQQHATHNXJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 211.22, ALogP -0.25, HBA 4, HBD 4, PSA 89.79, QED 0.52
Compound (SMILES): Cc1ccc2[nH]cc(CCNC(=O)Oc3cccc(C(C)N(C)C)c3)c2c1
InChIKey: BTMINCBPYFAEBH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 38.73 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.48, ALogP 4.43, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)NCCN4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: ZQXSBRMPRUUMPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 721.51 nM (pChEMBL 6.139999866485596)
Descriptors: MW 664.77, ALogP 3.69, HBA 11, HBD 2, PSA 147.57, QED 0.24
Compound (SMILES): C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)Cc1ccccc1
InChIKey: SIDNMKAFAQHOFS-MEMICBDASA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human Gal-fused LXRbeta expressed in HEK293 cells assessed as reduction in 22(R)-hydroxycholesterol induced activation incubated for 24 hrs by luciferase dual reporter assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.65, ALogP 6.17, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): COc1cc(CN[C@@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: QSHNMTVUJAVARU-IBGZPJMESA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by MST assay
Measurement: Kd = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.46, ALogP 2.74, HBA 7, HBD 4, PSA 116.6, QED 0.43
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](C)NC(=O)c4ccc(C(=O)NO)cc4)C(=C)[C@@H]3C[C@H]12
InChIKey: NOTPZVKOWTUJLF-PYYGQYDLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.53, ALogP 2.7, HBA 7, HBD 3, PSA 131.03, QED 0.19
Compound (SMILES): CCCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: JCPWBDUVBJFQSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 378.43, ALogP 3.26, HBA 5, HBD 3, PSA 96.25, QED 0.43
Compound (SMILES): CC(=O)SCC(=O)c1cccc(CCCN)c1
InChIKey: QLRWBHGWGPPGHJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 251.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: FMPPACFKKRGJRQ-OKILXGFUSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.48, ALogP 2.28, HBA 8, HBD 2, PSA 144.67, QED 0.58
Compound (SMILES): N#CCCc1cc2c(nc(-n3cncn3)c3cc(CN4CCOCC4=O)n([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cccc2ccc(F)cc12
InChIKey: KXECYXFYVQHDOK-JQFXNRFXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 644.69, ALogP 5.22, HBA 9, HBD 1, PSA 113.89, QED 0.25
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: YRKCNLHIBYJQMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 806.79, ALogP 2.67, HBA 12, HBD 4, PSA 203.17, QED 0.11
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCCC2)CC1
InChIKey: VNDRXHMLWXEKRR-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 530.71, ALogP 3.8, HBA 5, HBD 2, PSA 76.12, QED 0.59
Compound (SMILES): CN(C)CCN1Cc2nc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)ccc2C12CCOCC2
InChIKey: ASOUVBKBKBXHBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 541.63, ALogP 3.91, HBA 8, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(ccc(F)c2F)OCC(F)(F)CCc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: BTTTXDRUPZMWNB-MOPGFXCFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 668.67, ALogP 5.96, HBA 8, HBD 0, PSA 93.45, QED 0.2
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(CC5CCN(C(=O)CCCCCCCCNC(=O)c6ccc(O[C@H]7CC[C@H](NC(=O)Nc8ccc(OC(F)(F)F)cc8)CC7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: SCRJJTPSKMORIH-UACBDUPXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1015.14
Compound (SMILES): COc1cc(Nc2ccc3c(n2)CN(C)C32CCOCC2)c(C(N)=O)nc1-c1cccc2c1ccn2C
InChIKey: IZUFZHDHCFLZAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 36.67 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.59, ALogP 3.94, HBA 8, HBD 2, PSA 107.53, QED 0.43
Compound (SMILES): CN1Cc2nc(Nc3cc(OC(F)F)c(-c4cccc5c4ncn5C)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: FEGBHSKHETXHAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 535.56, ALogP 3.93, HBA 9, HBD 2, PSA 120.42, QED 0.38
Compound (SMILES): O=S1(c2ccc(Cl)cc2)=N[Se]c2cc(Cl)ccc21
InChIKey: PWTRMEPYMJTRIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 14490 nM (pChEMBL 4.840000152587891)
Descriptors: MW 363.13
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)(F)F)n3)cs2)c1
InChIKey: VWZVIASZMMIAAS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 489.46, ALogP 2.08, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): CC(C)c1onc(-c2c(Br)cccc2Br)c1COc1ccc(-c2cccc(C(=O)O)c2)cc1
InChIKey: XVSORJJMKBUCKK-UHFFFAOYSA-N
Target: Leukemia inhibitory factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P42702
Assay: Antagonist activity at His-tagged recombinant human LIFR using biotinylated LIF as substrate preincubated for 45 mins followed by substrate addition measured after 15 mins by AlphaScreen assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 571.26, ALogP 7.93, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: NEUIVPFLAWDZDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 928.06, ALogP 4.59, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): COc1ccc([C@H]2COc3cc(O)ccc3[C@H]2c2ccc(OCCN3CC(CF)C3)cc2)c(F)c1
InChIKey: CIBHPGDRPYFTNK-LEAFIULHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 481.54, ALogP 5.13, HBA 5, HBD 1, PSA 51.16, QED 0.48
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(Cl)s1
InChIKey: ARDWPJIWKRVSIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O)C(C)C
InChIKey: ZVXBYPDTBUFABW-HDZNFNDESA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of 125 I- [Tyr4] from bombesin receptor 3 (unknown origin) assessed as inhibition by radioligand competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1258.52
Compound (SMILES): C[C@@H](c1ccc(Cl)cc1)N(C(=O)/C=C/CN(C)C)c1ccc(O[C@@H]2CC[C@@H](NC(=O)NC3CS(=O)(=O)C3)C2)c(F)c1
InChIKey: TXDDQTBCWQFELY-QADMZHIHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 607.15, ALogP 4.09, HBA 6, HBD 2, PSA 108.05, QED 0.39
Compound (SMILES): CN1Cc2nc(Nc3ccc(C4=CCCC(NC(=O)c5ccccc5)C4)nc3C(N)=O)ccc2C12CCOCC2
InChIKey: ROFIIPSSKRSLGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of GLK (unknown origin)
Measurement: IC50 = 28.44 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.65, ALogP 4.14, HBA 7, HBD 3, PSA 122.47, QED 0.43
Compound (SMILES): COC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: KCTUDAIJIPMLFA-RITPCOANSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 233.03
Compound (SMILES): COc1cnc(C(=O)N2CCc3[nH]c4c(Cl)c(Cl)ccc4c3C2C)nc1
InChIKey: DTAGNWNORKLJGK-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 391.26, ALogP 4.03, HBA 4, HBD 1, PSA 71.11, QED 0.72
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C)nn3C)cc(C)n2)n1
InChIKey: UJDGKEMHHULNEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCOC(=O)C(c1ccccc1)N1CCN(CC2CCCCC2)CC1
InChIKey: HYVQXTMXGLZDFH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-(2-tolyl)guanidine from S2R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.5, ALogP 3.49, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CCc1nc(C2CC3CCC2C3)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CAZBYYVNBRDKTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 55.14 nM (pChEMBL 7.260000228881836)
Descriptors: MW 609.74, ALogP 8.43, HBA 6, HBD 2, PSA 93.28, QED 0.19
Compound (SMILES): O=S(=O)(Nc1cn(-c2ccccc2)nn1)c1ccccc1
InChIKey: VBQOGZVHGSKAGT-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.34, ALogP 2.07, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CN(Cc1ccc(C(C)(C)C)cc1)S(=O)(=O)N1CCCc2cc(Nc3ccc4c(c3)CCCC4=O)ccc21
InChIKey: PBDLRNAZJPQKGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG at -80 mV holding potential measured for 2.5 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 531.72, ALogP 6.38, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(-c4ccccc4)[nH]3)oc12
InChIKey: VUSLJIDUEUBGQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.63, ALogP 7.63, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)c2csc(-c3cccc4ccccc34)n2)c(C(=O)O)c1
InChIKey: JEFIEAPOIJZVGF-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at wildtype human GPR17 expressed in human 1321N1 cells co-expressing pLVX-IRES assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition and measured immediately by plate reader analysis
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.45, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: OWHQELNNULBZJB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 73008 nM (pChEMBL 4.139999866485596)
Descriptors: MW 429.52, ALogP 5.65, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): CNC[C@@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: GVYKXIMOSUUYSA-RQJHMYQMSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 218.06
Compound (SMILES): O=C1NCc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc4c(n3)CN(CCO)C43CCOCC3)c21
InChIKey: PCMKFIJIPCQHBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of recombinant human GST-tagged GLK (1 to 380 residues) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 514.56, ALogP 3.34, HBA 8, HBD 3, PSA 104.02, QED 0.38
Compound (SMILES): CC[C@@H](C(=O)N1Cc2ccc(-c3ccccc3C(=O)O)cc2C1)c1ccccc1
InChIKey: ZCDQJAUQBMOQHV-OAQYLSRUSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 385.46, ALogP 5.09, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2nccs2)ccc1Cl
InChIKey: PWUIHDSFLSKMQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 368.85, ALogP 4.04, HBA 5, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2F)n1
InChIKey: JFXPSOZCRCCEKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(N)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QTPCQAYLBQHGKD-KRWDZBQOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 426.57, ALogP 3.88, HBA 6, HBD 3, PSA 97.11, QED 0.48
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(C#N)cc3)cc2C(N)=O)c1
InChIKey: KBQHBXGNTJGJDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.38, ALogP 3.99, HBA 5, HBD 3, PSA 103.83, QED 0.64
Compound (SMILES): C#CC(=O)N(c1ccc(OC)c(OC)c1)C(C(=O)NCC(=O)OCC)c1cccs1
InChIKey: ZGSNQKPZBZYCHN-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of recombinant PDIA3 (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 = 28090 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.48, ALogP 2.15, HBA 7, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCC(Oc3ccccn3)CC2)C1
InChIKey: VSNKXWGDSKXTLL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 438.92, ALogP 2.56, HBA 7, HBD 1, PSA 99.16, QED 0.67
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc(-c2cc(C)nc3onc(N)c23)cc1
InChIKey: SBWHOJOQVRMFRP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 162.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 434.41, ALogP 4.34, HBA 8, HBD 3, PSA 158.44, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S2(=O)=N[Se]c3c(C)cc(C)cc32)c1
InChIKey: BTEQOOPUKGORQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki = 13720 nM (pChEMBL 4.860000133514404)
Descriptors: MW 350.35
Compound (SMILES): CS(=O)(=O)c1ccc2nc(Cl)n(-c3ccc(Cl)c(NS(=O)(=O)c4ccccc4C#N)c3)c(=O)c2c1
InChIKey: QVKOUFGELMIHRV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BHB0
Assay: Antagonist activity at mouse 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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 549.42, ALogP 3.77, HBA 8, HBD 1, PSA 138.99, QED 0.37
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCN(c6cccc(NC7CCC(=O)NC7=O)c6)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SZZSPKKSTUAQNB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 943.07, ALogP 4.29, HBA 14, HBD 3, PSA 183.78, QED 0.13
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(-c2ccsc2)cc14
InChIKey: MKEMNBPIGWRLTQ-OPXDIOCMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 404.54, ALogP 4.56, HBA 5, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CCc1nc(C(C)C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)ccc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: KOHWAUYOCGRKHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 146.87 nM (pChEMBL 6.829999923706055)
Descriptors: MW 557.67, ALogP 7.65, HBA 6, HBD 2, PSA 93.28, QED 0.21
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Br)cc21)NC1(C(=O)O)CCCCC1
InChIKey: GIYNLZOEYUROTF-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 in human HeLa cells assessed as reduction in SINFEKL presentation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.25, ALogP 2.08, HBA 4, HBD 2, PSA 95.94, QED 0.79
Compound (SMILES): C#CCN(C)Cc1ccc2c(ccn2C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: MSWBSUSVFGJYRN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4me2 as substrate incubated for 30 min by Amplex Red/horseradish peroxidase (AR/HRP) assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.46, ALogP 3.93, HBA 5, HBD 2, PSA 65.7, QED 0.66
Compound (SMILES): O=C1CCC(c2cn[nH]c2)C(=O)N1
InChIKey: KWUBEHLVHCUJSB-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) expressed in HEK293 cells incubated for 30 mins in presence of tracer by NanoBRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 179.18, ALogP -0.07, HBA 3, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](NC(=O)N[C@@H]3CCS(=O)(=O)C3)C2)c(F)c1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: BDVSRABIKXENIF-UOAUAQBLSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 564.08, ALogP 4.55, HBA 5, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): CCc1cc2ncc(CN3CCN(c4ccc(C(=O)NC)nc4F)CC3)c(F)c2[nH]c1=O
InChIKey: XEXIFVPBXCUQCO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 442.47, ALogP 1.84, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3cc(F)cc(C(N)=O)c3oc2=O)c1
InChIKey: DGBNREMPSDNKSS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 in human SUM149PT cells incubated for 48 hrs by HRP-ELISA
Measurement: IC50 = 6.45 nM (pChEMBL 8.1899995803833)
Descriptors: MW 313.28, ALogP 2.71, HBA 4, HBD 1, PSA 82.53, QED 0.75
Compound (SMILES): COc1cccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)c1
InChIKey: MDKFHSRASFWEEK-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced cAMP decrease preincubated for 30 mins followed by MDL29,951 addition and measured after 60 mins in presence of forskolin by fluorescence based assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCCCC3)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: CNRSKKWDOFCHQQ-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 758.01, ALogP 8.96, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): O=C(NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: PLAVEVNZINHKID-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate measured for 30 mins by ELLman's method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 591.71, ALogP 6.48, HBA 7, HBD 4, PSA 128.62, QED 0.13
Compound (SMILES): O=C(c1ccc(I)cc1)N1CCC(n2cncc2-c2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: QIAYAKZEHHVYPU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to human P2X7 receptor expressed in HEK293 cell membrane incubated for 60 mins in presence of [125I]-4-(1-(1-(4-iodobenzoyl)piperidin-4-yl)-1H-imidazol-5-yl)phenyl isoquinoline-5-sulfonate by competitive binding assay
Measurement: IC50 = 7.06 nM (pChEMBL 8.149999618530273)
Descriptors: MW 664.53, ALogP 5.95, HBA 7, HBD 0, PSA 94.39, QED 0.16
Compound (SMILES): O=C(CCCCCCOc1cccc2cccnc12)NO
InChIKey: HVHZNAVUDXEBEV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate by spectramax microplate reader analysis
Measurement: IC50 = 5896 nM (pChEMBL 5.230000019073486)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): CCn1cc(C2CC2)c2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: ZKHJEZHDEAOQOJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.38, ALogP 3.64, HBA 5, HBD 0, PSA 52.71, QED 0.7
Compound (SMILES): Oc1ccccc1-c1nc(NCN2CCOCC2)c2ccccc2n1
InChIKey: CRXQWZGZEIJLQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin)
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 336.4, ALogP 2.7, HBA 6, HBD 2, PSA 70.51, QED 0.76
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1)N(C)C
InChIKey: QUQGCQDEZFMVJK-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 385.9, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: HHKWGHVLYIUKFC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 510.64, ALogP 5.18, HBA 7, HBD 2, PSA 111.03, QED 0.27
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(OC)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: LLVJUTPIIKOAOI-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 by fluorometric helicase assay
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 768.8, ALogP 3.43, HBA 14, HBD 2, PSA 172.55, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c2c(N)noc2n1
InChIKey: KQTLGJCATBGYOP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 2385.5 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.48, ALogP 5.33, HBA 5, HBD 2, PSA 94.04, QED 0.48
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCNC(=O)c6cscn6)CC5)C4)ccc23)c1
InChIKey: TXKBLDWXWHAMCW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 705.35, ALogP 5.94, HBA 8, HBD 3, PSA 114.51, QED 0.18
Compound (SMILES): CCn1ccc2c(Cc3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: YXIISJGCCYTWPE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.32, ALogP 2.76, HBA 5, HBD 0, PSA 52.71, QED 0.74
Compound (SMILES): CCn1cc(Cl)c2c(Cc3ccc(N4CCCCC4)nc3)n(C)nc2c1=O
InChIKey: VGOUCUCCGUXEMQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 385.9, ALogP 3.38, HBA 6, HBD 0, PSA 55.95, QED 0.69
Compound (SMILES): C#CCN(C)Cc1ccc(N(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: FAZMDENTETZAFS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4me2 as substrate incubated for 30 min by Amplex Red/horseradish peroxidase (AR/HRP) assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 366.46, ALogP 3.56, HBA 4, HBD 2, PSA 64.01, QED 0.77
Compound (SMILES): CCc1cc(C#N)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JSSBPTKDOAZFMF-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 392.44, ALogP 3.47, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCCCCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: XVHYCEURKGYNEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.61, ALogP 4.79, HBA 7, HBD 2, PSA 111.03, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: IWBXFXUMWLMJCJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 538.88, ALogP 4.81, HBA 5, HBD 2, PSA 101.62, QED 0.26
Compound (SMILES): O=C1CCC(N2C(=O)c3ccc(NCCOCCOCCOCCOCCNC(=O)c4ccc(O[C@H]5CC[C@H](NC(=O)Nc6ccc(OC(F)(F)F)cc6)CC5)cc4)cc3C2=O)C(=O)N1
InChIKey: YUDXORREDQXSJR-PGIADSNQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 912.92, ALogP 4.41, HBA 13, HBD 5, PSA 221.19, QED 0.07
Compound (SMILES): Cc1ccc(O)c(C)c1-c1cc2cnc(Nc3ccccn3)nc2n(C)c1=O
InChIKey: BBKJTXXPJNKTIM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to WEE1 (unknown origin) assessed as dissociation constant
Measurement: Kd > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 373.42, ALogP 3.46, HBA 7, HBD 2, PSA 92.93, QED 0.57
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCC(c5cccc6c5OCO6)CC4)n3-2)OCCO1
InChIKey: IBSJDJJTVVMEIP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 480.95, ALogP 3.88, HBA 8, HBD 0, PSA 70.87, QED 0.55
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO
InChIKey: LEWNEJWJUVOMDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 598.73, ALogP 4.64, HBA 9, HBD 3, PSA 154.46, QED 0.25
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(F)cc1
InChIKey: XYUFRCGDUIGZMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 221.19, ALogP 0.52, HBA 4, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: POAXXXFPOYBZFD-QBYQTENFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 2536 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1987.2
Compound (SMILES): C[C@@H](c1cccc(OC(=O)NCCc2c[nH]c3ccc(O)cc23)c1)N(C)C
InChIKey: ICCOMUGUNPJEBE-AWEZNQCLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 27.79 nM (pChEMBL 7.559999942779541)
Descriptors: MW 367.45, ALogP 3.83, HBA 4, HBD 3, PSA 77.59, QED 0.62
Compound (SMILES): COc1ccc(-c2ccccc2-c2ccc(C(=O)Nc3ccc(OC)cc3C(=O)O)o2)cc1
InChIKey: NAWFSYJHWXDCRX-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced cAMP decrease preincubated for 30 mins followed by MDL29,951 addition and measured after 60 mins in presence of forskolin by fluorescence based assay
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 443.46, ALogP 5.58, HBA 5, HBD 2, PSA 98, QED 0.39
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cc(-c3cccc(C(N)=O)c3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: SDJNUZPGKIRCNC-CALCHBBNSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 autophosphorylation in HEK293 cells overexpressing TAK1 incubated for 20 hrs
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 450.5, ALogP 2.89, HBA 7, HBD 2, PSA 131.78, QED 0.59
Compound (SMILES): CCc1cc(-c2cccs2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: ZERHWZVMDKVJFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 348.48, ALogP 5.03, HBA 5, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): c1ccc(CCN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIKey: CXRWTCBTVWMLGU-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 335.49, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCOc1cc(N)ccc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: OKEWJRSOKIRQDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 372.55, ALogP 4.92, HBA 4, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(C(F)(F)F)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: BWQZWYIPWGGCGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 191.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 552.56, ALogP 3.08, HBA 6, HBD 3, PSA 152.66, QED 0.43
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3CC3)cc21
InChIKey: GCBXFOPMXHONKA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 2.089 nM (pChEMBL 8.680000305175781)
Descriptors: MW 438.53, ALogP 3.86, HBA 4, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4n(C5CCC6(CC5)OCCO6)c(C)cn4n3)n2)CC1
InChIKey: BTXOSXTXPAKSMY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 467.57, ALogP 3.45, HBA 10, HBD 1, PSA 90.97, QED 0.61
Compound (SMILES): NC(=O)[C@H](CCCB(O)O)[C@H](N)C(=O)O
InChIKey: BXOCMSGWLJIEFQ-UHNVWZDZSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of recombinant human Arg2 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 218.02
Compound (SMILES): COc1ccc(-n2cc(Cn3cc(OC)c(-c4cc(Cl)ccc4-n4cc(Cl)nn4)cc3=O)nn2)c(C)n1
InChIKey: UHQNMMUXBWBOIQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 15833 nM (pChEMBL 4.800000190734863)
Descriptors: MW 539.38, ALogP 3.75, HBA 11, HBD 0, PSA 114.77, QED 0.31
Compound (SMILES): CCc1cn2nc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc2n1C1CCC2(CC1)OCCO2
InChIKey: LOUJGDKFWBMASD-VQTJNVASSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 499.59, ALogP 3.65, HBA 10, HBD 1, PSA 90.97, QED 0.55
Compound (SMILES): COc1ccccc1-c1csc(C(=O)NOCCCCCC(=O)NO)n1
InChIKey: GPWBFLZBEHDSEJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(trifluoroacetyl)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 2.55, HBA 7, HBD 3, PSA 109.78, QED 0.33
Compound (SMILES): COC1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(N5CC(CS(C)(=O)=O)C5C)c4cn3)n2)CC1F
InChIKey: LIMFPAAAIVQRRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 556.71, ALogP 4.32, HBA 9, HBD 1, PSA 100.55, QED 0.43
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3C(=O)c4ccccc4C3=O)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: FIJKJEZVXVXGDD-MKPDMIMOSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 805.97, ALogP 8.38, HBA 10, HBD 0, PSA 150.42, QED 0.14
Compound (SMILES): CC(=O)SCC(=O)c1ccc(CCCN)cc1
InChIKey: WQPRKRKPLXCXKO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 catalytic domain (unknown origin) extracted from Danio rerio using Ac-RHKKAc-AMC as fluorogenic substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 251.35, ALogP 2.04, HBA 4, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): CC(F)(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: NPTFQISCKDQKNT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 280.25, ALogP 1.53, HBA 4, HBD 1, PSA 89.31, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1cc(-n2cc(-c3ccccc3)nn2)ccc1O
InChIKey: AXMMOBNDPFRHNF-XYOKQWHBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 383.41, ALogP 4.24, HBA 6, HBD 2, PSA 88.24, QED 0.4