lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2N2CCCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: CHZVBPKSQQFKHI-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 889.09, ALogP 8.41, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)C1CCCC1
InChIKey: LHWJJUQVQLEWQZ-UPRMXWNBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 570.6, ALogP -3.43, HBA 9, HBD 8, PSA 263.19, QED 0.09
Compound (SMILES): CN(C)Cc1ccc2[nH]c3c(c2c1)Cc1nc(N)ncc1CC3
InChIKey: KTBULDDHCFGKLO-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 307.4, ALogP 2.29, HBA 4, HBD 2, PSA 70.83, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: RDSZQNGAHMOWRX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 383.44, ALogP 2.29, HBA 8, HBD 3, PSA 124.21, QED 0.6
Compound (SMILES): Oc1ccccc1-c1ccc2nc[nH]c2c1
InChIKey: ZZGADFRZHFHCDY-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.94, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: OJTSXBUNPHOTHJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 826.98, ALogP 9.1, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): C=CC(=O)N1[C@@H]2CC[C@H]1C[C@H](n1nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc31)C2
InChIKey: DBYHZHNPCNSIBJ-NUNAXRQHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 533.64, ALogP 5.67, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CO)cc1
InChIKey: NYWJROIIIXDQML-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 360.46, ALogP 4.05, HBA 5, HBD 2, PSA 76.96, QED 0.54
Compound (SMILES): Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4ccc5ccccc5c4)CC3)c12
InChIKey: GXDVQXKUXBTEPR-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 383.46, ALogP 4.74, HBA 3, HBD 2, PSA 73.91, QED 0.52
Compound (SMILES): Cc1ccc2c(=O)c(-c3nnc(Cc4ccccc4)o3)cn(CC(=O)NCCc3ccc(Cl)cc3)c2c1
InChIKey: MNXQZMGVTYKXBW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 513, ALogP 4.96, HBA 6, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): C#CCn1c(NCCc2c[nH]c3ccccc23)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QFPZLIIGAOORPV-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 376.42, ALogP 1.2, HBA 7, HBD 2, PSA 89.64, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: GGHSZWLIQBHZFW-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.35, ALogP 2.85, HBA 9, HBD 3, PSA 114.31, QED 0.36
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)cc2)CC1
InChIKey: RITGEWSRTUAHPW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of FXIIa (unknown origin) using H-D-Pro-Phe-Arg-pNA as substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.48, ALogP 2.14, HBA 8, HBD 1, PSA 93.17, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(NC3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: DPLIAXFJOVTEMF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB based Ellman's method
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.42, ALogP 4.83, HBA 5, HBD 1, PSA 54.19, QED 0.66
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3cc(-n4cnc(C5CC5)c4)ccc3C2=O)n1
InChIKey: YNDWSZILMAPTOL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 425.5, ALogP 4.14, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(NC(=O)Cn3c(-c4nonc4N)nc4ccccc43)cc2)CC1
InChIKey: CIWLQVKVEOLKHW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 474.53, ALogP 1.62, HBA 9, HBD 2, PSA 135.41, QED 0.43
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(CC=C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: BKNHUIUPIGOETA-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 385.37, ALogP 2.56, HBA 6, HBD 2, PSA 81.59, QED 0.47
Compound (SMILES): CNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(C)c3)cc2)c2ccccc2n1
InChIKey: FALXZGBOUDIVJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 1 hr in presence of ATP by ELISA method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.48, ALogP 4.69, HBA 5, HBD 4, PSA 108.04, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
InChIKey: VDOGMKPFIDAPKN-JGLGAHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 972.2, ALogP 1.62, HBA 10, HBD 10, PSA 291.19, QED 0.03
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: GOGYHQPVTAONNT-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2241 nM (pChEMBL 5.650000095367432)
Descriptors: MW 328.39, ALogP 2.55, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc2ccccc12
InChIKey: JIEKRMYPESOSPK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 527.55, ALogP 6.52, HBA 5, HBD 2, PSA 88.16, QED 0.27
Compound (SMILES): CC(=O)NCCC[C@H](NC(C)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
InChIKey: MXECZOOYHKFFQH-ZJSPYRCASA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 551.64, ALogP 0.25, HBA 6, HBD 5, PSA 170.93, QED 0.24
Compound (SMILES): CC(C)Cn1cc(C#N)c2cc(-c3cc(C(=O)O)no3)ccc21
InChIKey: UEBCUCAXPFRSMC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.33, ALogP 3.52, HBA 5, HBD 1, PSA 92.05, QED 0.8
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NC(c3ccccc3)c3ccccc3)cc1C2=O
InChIKey: JZHWMVMDSWVDFE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 739.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 428.47, ALogP 4.34, HBA 6, HBD 1, PSA 89.27, QED 0.46
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIJQJTCIRDRTKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4ccc5nccn5c4)cc3)cc2)n1
InChIKey: HENWOYNKEJWJFG-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 83.86 nM (pChEMBL 7.079999923706055)
Descriptors: MW 561.65, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.23
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)cc1
InChIKey: UEIJMADIYSLPFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 446.75 nM (pChEMBL 6.349999904632568)
Descriptors: MW 383.5, ALogP 4.35, HBA 4, HBD 1, PSA 48.05, QED 0.57
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: KUNKDWOQUJHHBX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.45, ALogP 5.67, HBA 2, HBD 3, PSA 56.92, QED 0.39
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCCn3ccnc3)c(C)c1C2=O
InChIKey: JNMKWBZTWICKJM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 757.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.35, ALogP 1.68, HBA 8, HBD 1, PSA 120.23, QED 0.53
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)Nc3cccc(N4CCN(C)CC4)c3)cc1C2=O
InChIKey: IRRFXNKTSPXULA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 436.49, ALogP 2.82, HBA 8, HBD 1, PSA 95.75, QED 0.53
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(NC(=O)/C=C/c3cccnc3)cc1)c1nnc(C)n1-2
InChIKey: LWWOQEWLNDWJLG-ODVZWJMOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 622.15, ALogP 6.88, HBA 8, HBD 2, PSA 114.16, QED 0.19
Compound (SMILES): CCCn1c(C2CC(=O)N(c3cccc(Br)c3C)C2)nc2ccccc21
InChIKey: WKRAXWASBICPEJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 744.6 nM (pChEMBL 6.130000114440918)
Descriptors: MW 412.33, ALogP 5.04, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc(O)c12
InChIKey: RSHHAZIWMJLBFQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 550.41, ALogP 5.63, HBA 11, HBD 5, PSA 176.12, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: IMTVWTOKAKWTCE-DEOSSOPVSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]-FFRFamide from N-terminal Flag-fused human NPFF1 receptor expressed in CHO cell membranes incubated for 1 hr by Topcount scintillation counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 457.58, ALogP 3.07, HBA 3, HBD 5, PSA 120.1, QED 0.17
Compound (SMILES): Fc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: QEDHAKINWULMFY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 244.29, ALogP 3.85, HBA 2, HBD 1, PSA 28.68, QED 0.74
Compound (SMILES): CC(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: HCYNJNSORIPVKX-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 252.27, ALogP 2.71, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)c3oncc23)cc1
InChIKey: WXUAQSMUTKCCQT-NHCUHLMSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 2266 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.53, ALogP 5.45, HBA 7, HBD 0, PSA 90.58, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)c(NS(=O)(=O)c2ccc(-c3ccc(C)s3)cc2)c1
InChIKey: JBZWMDFNFBLUSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using ubiquitin-rhodamine-110 as substrate preincubated with compound for 30 mins followed by substrate addition measured after 30 mins by fluorometric assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 561.71, ALogP 6.91, HBA 7, HBD 2, PSA 97.39, QED 0.21
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccn5ncnc5c4)cc3)c3c(N)ncnc32)C1
InChIKey: BCCINWGAZNJYCR-QGZVFWFLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 481.52, ALogP 3.26, HBA 10, HBD 1, PSA 129.35, QED 0.38
Compound (SMILES): COc1cc(C2c3[nH]c4ccccc4c3CCN2C)ccc1OC(=O)c1ccccc1
InChIKey: AGHWMRPFXCFHBW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.49, ALogP 4.97, HBA 4, HBD 1, PSA 54.56, QED 0.38
Compound (SMILES): Cc1c(Br)cccc1N1CC(c2nc3ccccc3n2C(C)C)CC1=O
InChIKey: JMUSLJYBHQRXRB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1727.3 nM (pChEMBL 5.760000228881836)
Descriptors: MW 412.33, ALogP 5.21, HBA 3, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): COc1cccc(-c2cc3ccccc3c3c2OP(=O)(O)Oc2c(-c4cccc(OC)c4)cc4ccccc4c2-3)c1
InChIKey: OSTDSIUSLNRVAY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.54, ALogP 8.88, HBA 5, HBD 1, PSA 74.22, QED 0.22
Compound (SMILES): Cc1cc(C(O)(CO)C(F)F)ccc1-c1cnc(N)c(C(=O)N2CC[C@H](CO)C2)n1
InChIKey: SLERBLIGBIJZPR-SVZXGPMESA-N
Target: Small ribosomal subunit protein eS6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62753
Assay: Inhibition of Ribosomal protein S6 kinase in human THP-1 cells by ELISA analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 422.43, ALogP 0.93, HBA 7, HBD 4, PSA 132.8, QED 0.54
Compound (SMILES): CCC(=O)N(c1c(C)cccc1Cl)C1CCN(CCc2ccccc2)CC1
InChIKey: UCZGAKSALHRKPU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 384.95, ALogP 5.1, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1ccn[nH]1
InChIKey: UTGOCBZUMJMJSH-WDZFZDKYSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): Brc1cc2c(nc(N3CCNCC3)n2C2CCOCC2)c(C2CC2)c1Br
InChIKey: XVTLPGFFCSGPKT-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 484.24, ALogP 4.2, HBA 5, HBD 1, PSA 42.32, QED 0.71
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: BTZACZBVCRGXGB-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.76, ALogP 4.49, HBA 6, HBD 0, PSA 64.7, QED 0.63
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cncc(-c2cnccn2)c1
InChIKey: HUMQCKYTUMTRBR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 520.6, ALogP 3.12, HBA 11, HBD 1, PSA 109.89, QED 0.32
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-LHZVGHAJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cnc2ccccc2c1N1CCN(Cc2ccccc2)CC1
InChIKey: NTVASBHCJHKFDL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by Ellman's method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 471, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3Cc4cnc(N5CCC5)nc4C3)n2)c1
InChIKey: FJRSBGGFLPVXPH-HXUWFJFHSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of flag-tagged PRMT4 (2 to 585 residues) (unknown origin) expressed in HEK293F cells preincubated for 30 mins followed by biotinylated substrate and SAM addition by Topcount reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 577.09, ALogP 3.86, HBA 11, HBD 2, PSA 125.56, QED 0.3
Compound (SMILES): Cn1c(-c2ccc(-c3ccccc3)cc2)cs/c1=N/N=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: LTWQYFGLLMOLKL-ZZIIXHQDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNA-dependent DNA polymerase activity incubated for 30 mins by liquid scintillation method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 444.95, ALogP 5.33, HBA 5, HBD 1, PSA 58.75, QED 0.43
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCCCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: ZSIDGHXLTCSENF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (cytoplasmic domain from 669 to 1210) (unknown origin) using Tk-peptide substrate pretreated for 10 mins followed by substrate addition incubated for 20 mins by homogeneous time-resolved fluorescence (HTRF) assay
Measurement: IC50 = 407.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 734.32, ALogP 10.73, HBA 8, HBD 2, PSA 90.42, QED 0.08
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: UZBPFMOOYTVMLS-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): CC(C)Oc1ccc2c(c1)/C(=C/c1ncc[nH]1)C(=O)N2
InChIKey: FFMSUDXEHLBXRK-WQLSENKSSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 269.3, ALogP 2.69, HBA 3, HBD 2, PSA 67.01, QED 0.84
Compound (SMILES): Cc1ccc(NCc2cccc(C(=O)O)c2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: RUGRSKKDIKSBGY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 463.54, ALogP 6.66, HBA 5, HBD 2, PSA 88.25, QED 0.28
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@H]1CCCN(C)C1
InChIKey: KDRHMZNZLGQXKI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.32, ALogP 3.53, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Cc1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: IQIVRGUWXKHLHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.55, ALogP 6.12, HBA 8, HBD 2, PSA 125.27, QED 0.24
Compound (SMILES): Cc1cccc2c1OCC=C2c1nc[nH]c1C
InChIKey: VZUCMVCCPCPRFK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 226.28, ALogP 2.85, HBA 2, HBD 1, PSA 37.91, QED 0.81
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: MAIFOHYNLBAWDL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of recombinant human DPP8
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 637.67, ALogP 3.65, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCNC(=O)/C=C/c1cccnc1)c1nnc(C)n1-2
InChIKey: IIOPJGZAGWLDNJ-DIPILFDCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 618.16, ALogP 4.55, HBA 9, HBD 2, PSA 123.39, QED 0.19
Compound (SMILES): Clc1cccc2c(Nc3ccncc3)cccc12
InChIKey: RYDOWYCHIWNYQO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity to human alpha2A-adrenoceptor
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 254.72, ALogP 4.63, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: GYCMERFIKQCCQP-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 548.64, ALogP 4.88, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CC2)nn1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZXEYWCUSFNMXDN-PAIVUUIGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 636.8, ALogP 3.75, HBA 7, HBD 3, PSA 143.44, QED 0.31
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)[nH]c2cc(C(F)(F)F)nn12
InChIKey: KXBMIQNTMZTAGI-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 358.12, ALogP 3.47, HBA 3, HBD 1, PSA 50.16, QED 0.72
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(C#N)c2)n1)c1nccs1
InChIKey: RLGDSKZRWANGNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.55, ALogP 3.55, HBA 10, HBD 2, PSA 115.78, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Br)cc1)[C@@H]1CCCN1C(=O)Nc1cccc2cnccc12
InChIKey: QGMYZGOTNIHHEI-IBGZPJMESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 439.31, ALogP 4.63, HBA 3, HBD 2, PSA 74.33, QED 0.63
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCOc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: HKHMYSSXAAPKDZ-UHFFFAOYSA-M
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 352.37, ALogP 2.93, HBA 5, HBD 0, PSA 50.03, QED 0.66
Compound (SMILES): COc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6cccnn56)c4)ccc23)cc1OC
InChIKey: UERQORWNFBAHGO-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 541.61, ALogP 5.87, HBA 7, HBD 1, PSA 82.68, QED 0.28
Compound (SMILES): COc1ccc(-c2cc3c(ccn4nc(-c5cccnc5)nc34)o2)cc1
InChIKey: CMZGNPNZVFEJNS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by discoverX kinome scan assay
Measurement: IC50 = 38720 nM (pChEMBL 4.409999847412109)
Descriptors: MW 342.36, ALogP 4.21, HBA 6, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cccc(OCc2cccnc2)c1
InChIKey: NGMCYVZXFZRBOY-LJQANCHMSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 362.39, ALogP 3.22, HBA 4, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): CCOC(=O)c1sc(N2N=C(c3ccc(Cl)cc3Cl)CC2c2ccc(OC)cc2)nc1C
InChIKey: OKAKGUBQEBNENZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by kinase profiling assay
Measurement: IC50 = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 490.41, ALogP 6.3, HBA 7, HBD 0, PSA 64.02, QED 0.38
Compound (SMILES): Cc1c([C@@H](O)CNCc2ccc(-c3ccc(C#N)c(F)c3)nc2)ccc2c1COC2=O
InChIKey: YBQMLHCUQXMXAD-QHCPKHFHSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 417.44, ALogP 3.56, HBA 6, HBD 2, PSA 95.24, QED 0.6
Compound (SMILES): Cc1cc(-n2ccc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)n2)ncc1C#N
InChIKey: CCSRVJRJOCJWSA-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 403.44, ALogP 2.25, HBA 8, HBD 2, PSA 113.06, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc2c(c1)CCC(CN1CCN(c3ccc(C(=O)O)c(Oc4cnc5[nH]ccc5c4)c3)CC1)=C2c1ccc(Cl)cc1CC
InChIKey: FLZZELRNWJOBBR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to BFL-1 C55A mutant (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 688.23, ALogP 7.96, HBA 6, HBD 3, PSA 110.79, QED 0.13
Compound (SMILES): O=C(Nc1cccc(Br)c1)N1CC=C(c2ncnc3[nH]cc(Cl)c23)CC1
InChIKey: IXBDAXIRGAZGHU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) assessed as inhibition constant by LanthScreen Eu kinase binding assay
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 432.71, ALogP 4.7, HBA 3, HBD 2, PSA 73.91, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/n2c(-c3cc4ccccc4[nH]3)n[nH]c2=S)cc1
InChIKey: AXDGRGRQDUKUBZ-YBFXNURJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.42, ALogP 4.28, HBA 4, HBD 2, PSA 61.76, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cc1/N=N/c1ccccc1
InChIKey: DERJLIPLOPRLEM-NVQSTNCTSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared under dark condition) by ADP-Glo reagent based assay
Measurement: IC50 = 14.83 nM (pChEMBL 7.829999923706055)
Descriptors: MW 455.52, ALogP 5.98, HBA 8, HBD 0, PSA 91.08, QED 0.33
Compound (SMILES): CCc1n[nH]c2cc(-c3ccc4nn(C)cc4c3)c(=O)n(-c3ccc(OC(F)F)cc3)c12
InChIKey: FGHQHPQOOXLGAM-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 435.43, ALogP 4.43, HBA 6, HBD 1, PSA 77.73, QED 0.44
Compound (SMILES): O=c1c2nn(C(F)F)cc2c2cc(F)c(Cl)cc2n1-c1cccnc1C(F)(F)F
InChIKey: HZOCJKUFHDSQIN-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 432.71, ALogP 4.94, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CCCCNc1nc(N)nc2ncn(Cc3ccc(CN(C)C)cc3OC)c12
InChIKey: DLWXWYNGCDZWOC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-blue TLR cells measured for 18 to 19 hrs by SEAP reporter gene based assay
Measurement: EC50 = 29.69 nM (pChEMBL 7.53000020980835)
Descriptors: MW 383.5, ALogP 2.74, HBA 8, HBD 2, PSA 94.12, QED 0.55
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(=O)NNc1ccccc1
InChIKey: ZCLHJJNWWJWRLH-RRAHZORUSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 using biotinylated poly-GluTyr (4:1) as susbtrate measured for 1 hr by ELISA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 511.56, ALogP 2.37, HBA 10, HBD 4, PSA 163.77, QED 0.14
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)n2ncc3cccnc32)cc1
InChIKey: LOWZZTGJSHARID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 14.74 nM (pChEMBL 7.829999923706055)
Descriptors: MW 292.3, ALogP 2.24, HBA 5, HBD 1, PSA 76.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIKey: ZLNGWSPRECYSQT-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-synuclein (unknown origin) aggregation inhibition ratio by measuring relative fluorescence intensity measured after 3 days by ThT F1 based assay relative to control
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.3, ALogP 3.76, HBA 4, HBD 4, PSA 98.24, QED 0.42
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCCn3ccnc3)cc1C2=O
InChIKey: OLJMGCKTAWRPGT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 1829 nM (pChEMBL 5.739999771118164)
Descriptors: MW 370.39, ALogP 1.84, HBA 8, HBD 1, PSA 107.09, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: RURJJJOXRQHYSU-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 317.37, ALogP 1.76, HBA 3, HBD 2, PSA 82.27, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCC3)cc1C#Cc1cnc2cccnn12
InChIKey: CLJRTWHDWIQJOX-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 2.98, HBA 5, HBD 2, PSA 88.39, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)/C(=C/c2ncc[nH]2)C(=O)N3)cc1
InChIKey: FTJVOMMSQFAGDI-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of human TLK2 preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by hotspot assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 360.37, ALogP 3.16, HBA 4, HBD 3, PSA 96.11, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4ccc(N5CCOCC5)cc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: XZHMDTMOYGWGAH-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 566.67, ALogP 5.69, HBA 7, HBD 1, PSA 76.69, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: WZYQUZBPWWOXML-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): CC1(CCn2nc(-c3ccc(Cl)c(O)c3)c3c(N)ncnc32)COC1
InChIKey: NTVSTFHRNUBBNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Binding affinity to PI3Kgamma (unknown origin) assessed as dissociation constant
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.82, ALogP 2.86, HBA 7, HBD 2, PSA 99.08, QED 0.74
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N5CCN(C)CC5)nc4)cc23)cc1OC
InChIKey: JFFLTETZNIFWTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 28.35 nM (pChEMBL 7.550000190734863)
Descriptors: MW 430.51, ALogP 3.46, HBA 7, HBD 1, PSA 79.4, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2)n(CC(F)(F)F)c1=O
InChIKey: NMTHWPRIPZPRFO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 530.94, ALogP 4.3, HBA 7, HBD 2, PSA 89.64, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(C(N)=O)c[nH]2)cc1OC
InChIKey: WVETUBMXROTTHZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using p-NP-TMP as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 336.37, ALogP 1.26, HBA 6, HBD 3, PSA 119.33, QED 0.65
Compound (SMILES): COc1cccc(C(=O)N2Cc3c(cc(OC)cc3OC)CC2c2cc(OC)c(OC)c(OC)c2)c1
InChIKey: OJJBSGDOQDHVMN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using KISGRLSPIMTEQ as substrate incubated for 30 mins in presence of ATP by UFLC-based fluorimetric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 493.56, ALogP 4.68, HBA 7, HBD 0, PSA 75.69, QED 0.45
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(C)(C)C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: VHVRADZDOZYJAY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 811.34, ALogP 6.4, HBA 10, HBD 3, PSA 169.33, QED 0.12
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(F)c3F)C2)nc2ccccc21
InChIKey: RBNHGBNKCHOPOL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 226.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 327.33, ALogP 3.37, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)cn2)cc1)C(N)=O)C(C)(C)C
InChIKey: DAEMVXKGJRXZNJ-XBYSBRQOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 527.6, ALogP 0.91, HBA 6, HBD 4, PSA 154.72, QED 0.4
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(C(=O)OC)c1
InChIKey: XVYLJBSLJNNBSX-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.76, ALogP 2.36, HBA 7, HBD 1, PSA 81.93, QED 0.58
Compound (SMILES): CC(=O)NC1(C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)CCC1
InChIKey: YFTLAOSLRISZGC-ZLNRFVROSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd > 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 492.58, ALogP 0.89, HBA 5, HBD 4, PSA 141.83, QED 0.43