lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)c1cccnc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: MVXCBDXYQGDDNA-INIZCTEOSA-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 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.54, ALogP 3.7, HBA 6, HBD 2, PSA 83.98, QED 0.59
Compound (SMILES): C=C(F)C(=O)Nc1cccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c1
InChIKey: RQZTWADNEZTPHJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 522.54, ALogP 5.39, HBA 7, HBD 2, PSA 124.5, QED 0.28
Compound (SMILES): O=C(O)c1csc(-c2ccccc2I)n1
InChIKey: PVMCDEKYUIRPLW-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.13, ALogP 3.11, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: BODBTLOSJYHINP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 262.26, ALogP 1.23, HBA 4, HBD 1, PSA 89.31, QED 0.64
Compound (SMILES): c1ccc(C2CCOC3(CCN(Cc4cccc5ccccc45)CC3)C2)cc1
InChIKey: DWQZJCHRYOEYCK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 371.52, ALogP 5.77, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(C)C(=O)CCc1nc2c(N3CC(C)(N(C)C)C3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: YQNQCPCKMFVJMF-IAIFJXJZSA-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 = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 674.82, ALogP 5.4, HBA 9, HBD 2, PSA 113.55, QED 0.21
Compound (SMILES): Cc1ccc(O)cc1NC(=O)c1cnc(Nc2nc(SCCN3CCOCC3)nc3c2cnn3C)s1
InChIKey: KMFUWBNJWHLOCH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src (unknown origin) using KVEKIGEGTYGVVYK as substrate in presence of ATP incubated for 10 mins by ADP-glo kinase assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 526.65, ALogP 3.25, HBA 12, HBD 3, PSA 130.32, QED 0.23
Compound (SMILES): COc1ccc(C2CNCCO2)s1
InChIKey: MQLXHDOCIGEZTH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 199.28, ALogP 1.42, HBA 4, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccccc4F)cc3)sc3c2CCOC3)cc1
InChIKey: OTABVNCZGLDDGS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 24.94 nM (pChEMBL 7.599999904632568)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n([C@H]2C[C@@](CF)(C(=O)O)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: MRJMJYFXFOHDPP-XNLAKEOASA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.81 nM (pChEMBL 8.550000190734863)
Descriptors: MW 613.66, ALogP 4.51, HBA 11, HBD 1, PSA 135.02, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: RGYRFFZKDSCXCT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): N#Cc1nccc(C(=O)NCCc2c[nH]c3ccccc23)n1
InChIKey: BLGXZGFJSPXFHD-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.31, ALogP 1.8, HBA 4, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): COCCOc1cc2ncnc(Nc3cc(OC)c(Cl)cc3Cl)c2cc1OCCOC
InChIKey: IVZBBLMZBRIMMF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.34, ALogP 4.74, HBA 8, HBD 1, PSA 83.96, QED 0.4
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(C)cc5ncccc45)cn2)C3)cn1
InChIKey: YAOKVQKNZYJJSR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 438.54, ALogP 3.87, HBA 7, HBD 0, PSA 67.27, QED 0.47
Compound (SMILES): NC(=O)c1cccc(-c2cc(-c3ccc(N)nc3O[C@H]3CC[C@@H](O)CC3)on2)n1
InChIKey: RQDAJRXRSWVMLQ-TXEJJXNPSA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 395.42, ALogP 2.16, HBA 8, HBD 3, PSA 150.38, QED 0.59
Compound (SMILES): Fc1ccc(NCCCCCCCCNc2ccnc3cc(C(F)(F)F)ccc23)cc1
InChIKey: DVFJYCHYJVPEHL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 433.49, ALogP 7.26, HBA 3, HBD 2, PSA 36.95, QED 0.25
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)c(F)c2)cc1
InChIKey: CXPYBFYCNXUXPV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NPNTYKPXCDLLNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 606.98, ALogP 7.48, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CC4)CC3)C1)CCO2
InChIKey: JVBBATGJGPHXGS-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 327.47, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cc(C)ccc2C)n1
InChIKey: ZGAYINOJKGQOHP-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): COc1cccc(-c2csc(NC(=O)CNC(=O)c3ccc(N)cc3)n2)c1
InChIKey: RCQGHYTXCXUHAO-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 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 382.45, ALogP 2.77, HBA 6, HBD 3, PSA 106.34, QED 0.57
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-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 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCCCN1C(=O)Cc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: MQGAXRRBJMAMOT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 333.4, ALogP 3.22, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): Fc1cc2[nH]cc(Nc3nc4cc(C5CCCC5)ccc4[nH]3)c2cc1F
InChIKey: WSCKISFRFNEXFZ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Inhibition of mouse STING in mouse RAW cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.39, ALogP 5.72, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc4cncn4CCCCCCCCc4ccccc4)NC(C)=O)[C@@H](C)OP(=O)(O)O)C(N)=O)cc3OC)nc2N1C1CCCC1
InChIKey: SFYWJEUOHLVAGX-HVMUFUHJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of FITC-miniPEG-FDPPLHSpTA from full length Plk1 (unknown origin) preincubated for 30 mins followed by fluorescent probe addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1768.97
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: ZKOKPMBVSPCKTF-BRQNREJHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 774.08, ALogP 2.2, HBA 7, HBD 8, PSA 194.38, QED 0.05
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3ncsc3c2)c1
InChIKey: CLANTDDVQQOCFC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 404.5, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(C2CCCO2)CCO3)cc1
InChIKey: RUYIHZDMGQBXSH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 315.46, ALogP 3.63, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OC1CCNC1
InChIKey: RTLRGXRMFWELCG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncnc(C)c3O)CC2)c(=O)n2nc(N3CCC4(CCCCO4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F
InChIKey: IZAPKEASJGJURS-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 756.76, ALogP 3.56, HBA 13, HBD 2, PSA 163.32, QED 0.27
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(=O)Cc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: DUFVPMSWXVSJHG-TZRPNGNJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat DOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 616.76, ALogP 5.76, HBA 6, HBD 1, PSA 77.1, QED 0.24
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4cc(F)c(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: LMSFUVNUFMAUEU-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 389.43, ALogP 3.18, HBA 5, HBD 1, PSA 85.67, QED 0.74
Compound (SMILES): O=C(NCc1ncccn1)c1csc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: JPSNQYVCZLHLJM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A (unknown origin)
Measurement: IC50 = 7.11 nM (pChEMBL 8.149999618530273)
Descriptors: MW 432.45, ALogP 3.92, HBA 7, HBD 1, PSA 86.23, QED 0.55
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCCCC2)n1
InChIKey: HEGHCQVULNEKIB-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.45, ALogP 3.21, HBA 5, HBD 2, PSA 75.6, QED 0.83
Compound (SMILES): Oc1ccc(CN2CCC3(CC2)CC(CCc2ccccc2)CCO3)cc1
InChIKey: MSOCEMJIYGBOCV-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): N#Cc1cccc(-c2cc3c(cc2-c2ccc(F)cc2F)C(=O)NC3)c1F
InChIKey: BABATGOFHYLTER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulator activity at rat mGluR3 receptor by TI flux assay-based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.33, ALogP 4.55, HBA 2, HBD 1, PSA 52.89, QED 0.73
Compound (SMILES): Clc1cccc(Cl)c1CNc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: BKATXQBETLRLMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 in human MCF7 cells by ELISA method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 368.27, ALogP 6.15, HBA 2, HBD 2, PSA 40.71, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCC(=O)NO)cc1
InChIKey: XRZUZRKYIXHAFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 458.49, ALogP 4.94, HBA 6, HBD 3, PSA 113.3, QED 0.15
Compound (SMILES): Cl.O=P(O)(O)c1ccc2c(n1)CCNC2
InChIKey: FFNVWGUUYOAHFL-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant human tissue plasminogen activator (rt-PA)-induced fibrinolysis in human fresh whole blood assessed as thrombus dissolution within 30 mins after reaching maximum amplitude (LY30) by thromboelastography analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 214.16, ALogP -0.47, HBA 3, HBD 3, PSA 82.45, QED 0.55
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(N4CCC4)n3)cs2)c1
InChIKey: UZYLYPKWRGMAKP-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.54, ALogP 1.39, HBA 9, HBD 2, PSA 126.29, QED 0.55
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: RPRMFBBHKHMJNB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 651.68, ALogP 1.9, HBA 12, HBD 4, PSA 191.75, QED 0.07
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: VJXZNJHQDSIBOK-QIOIVTBTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 804.1, ALogP 1.56, HBA 8, HBD 9, PSA 214.61, QED 0.04
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(OC)cc2)n1
InChIKey: JYDQBOGQJPTHMU-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.4, ALogP 2.45, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCC(O)(c4cc(F)cnc4-c4cnccn4)CC3)C2)C1
InChIKey: KJQBPOVKQXYQHT-GOSISDBHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Modulatory activity at M2 receptor (unknown origin) expressed in CHO-K1 cells assessed as cAMP production by TR-FRET analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.53, ALogP 2.97, HBA 7, HBD 1, PSA 91.68, QED 0.76
Compound (SMILES): CCn1cc(C2CC2)c2c(CN3CCC4(CCC4)CC3)n(C)nc2c1=O
InChIKey: ASAIHTZSRMFCDC-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 354.5, ALogP 3.4, HBA 5, HBD 0, PSA 43.06, QED 0.85
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3sc(NCN4C(=O)CSC4=O)nc3c2)ccc1O
InChIKey: JWIPYSWKJTZWIL-XVNBXDOJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured after 15 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.53, ALogP 3.73, HBA 9, HBD 3, PSA 120.86, QED 0.45
Compound (SMILES): O=C(O)c1csc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DWDLMDDOUHTLON-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 274.13, ALogP 3.82, HBA 3, HBD 1, PSA 50.19, QED 0.91
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2)CC1
InChIKey: RQOAEESAEDWDEV-HEVIKAOCSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 635.81, ALogP 5, HBA 8, HBD 2, PSA 118.61, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)c(F)c3)sc3c2CCOC3)cc1
InChIKey: CETFDWKBAAUQHG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): C[C@@H](c1ccncc1Cl)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: PCGAHQPWGQBLGT-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 319.74, ALogP 2.47, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cc1ccccc1NC(=O)Nc1cccc(/C(N)=N/O)c1
InChIKey: MTBTYEACNRCBPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 15390 nM (pChEMBL 4.809999942779541)
Descriptors: MW 284.32, ALogP 2.73, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: JYCDJYSZJZWSGV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse brain membrane MAGL preincubated for 30 mins followed by TAMRA-FP addition and measured after 20 mins by SDS-PAGE analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.4, ALogP 4.82, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(C(F)(F)F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: KZIYPKTXHKCVHR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 649.66, ALogP 5.74, HBA 10, HBD 3, PSA 120.95, QED 0.29
Compound (SMILES): Cl.c1ccc(CN2CCCC3(CC2)C[C@H](c2ccccc2)CCO3)cc1
InChIKey: KQMHKEZCSILUOO-GCUSPBPKSA-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCc1cc(Nc2ccccc2OC)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: QSVPXRNDRZRNTF-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 48.87 nM (pChEMBL 7.309999942779541)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(ccn5C(C)C(=O)N4)c3)CC2)c(C)n1
InChIKey: RCENUMNLZNHHOP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.53, ALogP 2.54, HBA 6, HBD 2, PSA 82.5, QED 0.66
Compound (SMILES): COCc1cc(OC)c2c(NS(=O)(=O)c3c(OC)cccc3OC)noc2c1
InChIKey: UFVRPJKXHZMLSR-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Binding affinity to KAT6B (unknown origin) assessed as inhibition constant
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.43, ALogP 2.8, HBA 8, HBD 1, PSA 109.12, QED 0.61
Compound (SMILES): O=c1cccccc1OCc1cccc([N+](=O)[O-])c1
InChIKey: MOTIUZUEUYXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): COc1cn(Cc2cn(-c3cccc(C(=O)O)c3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: ZNFIZNDTXNWTEO-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): C1=C(c2ccco2)CC2(CCN(Cc3ccccc3)CC2)OC1
InChIKey: WKRMJRXWYZJJDH-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2cccs2)cs1)NO
InChIKey: ZCCUXYUDJLGVAG-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 355.44, ALogP 2.6, HBA 7, HBD 3, PSA 100.55, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(NC(=O)[C@H](O)CO)cccc3c(=O)[nH]2)cc1
InChIKey: QAJQCCUJEOCJCQ-MRXNPFEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of His/MBP-tagged PARP-15 (481 to 678 residues) (unknown origin) incubated for 18 hrs in presence of NAD+ by enzymatic analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 381.43, ALogP 2.18, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): COC(=O)CCCCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: IRQRCVMIFVWDIY-QHMFVQKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 553.74, ALogP 6.1, HBA 5, HBD 3, PSA 105.76, QED 0.24
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)O)cc2OC2CCN(C)CC2)c(Cl)c1Cl
InChIKey: XJIXIUUEJYEIGV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.3, ALogP 4.05, HBA 4, HBD 3, PSA 94.66, QED 0.67
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1
InChIKey: DIESVRDKKPTCJG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan O-demethylation as substrate incubated for 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 554.56, ALogP 5.84, HBA 7, HBD 2, PSA 124.5, QED 0.24
Compound (SMILES): COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: YTKIMOIZNWVWLQ-WLHGVMLRSA-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 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 376.52, ALogP 4.67, HBA 4, HBD 1, PSA 55.56, QED 0.55
Compound (SMILES): Cc1cn2c(-c3ccc(NC(=O)/C=C/C4CCCN4C)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: DRXKQLNJYIVESN-NTCAYCPXSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 587.68, ALogP 5.56, HBA 8, HBD 2, PSA 127.74, QED 0.23
Compound (SMILES): Cc1c(N)cccc1-c1cn(Cc2ccc(/C=C/C(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: SNFOCHJLZZJASN-ZRDIBKRKSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.49, ALogP 4.64, HBA 5, HBD 3, PSA 104.07, QED 0.19
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(C#N)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: DLRVYBOAGLYITI-GOSISDBHSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.43, ALogP 2.62, HBA 8, HBD 0, PSA 94.72, QED 0.44
Compound (SMILES): C[C@@H](NC(=S)Nc1cccc(Cl)c1)c1ccc(Br)cc1
InChIKey: JLDJXHBYGQKOIA-SNVBAGLBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.71, ALogP 5.15, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): CC(C)c1cc(C(=O)Nc2ccc(C(N)=O)cc2OC2CCNCC2)c(O)cc1O.Cl
InChIKey: IVEYTCOSSCDCGB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to N-terminal His6-tagged human HSP90beta (1 to 239 residues) expressed in Escherichia coli BL21(DE3) cells by fluorescence thermal shift assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 413.47, ALogP 2.7, HBA 6, HBD 5, PSA 133.91, QED 0.49
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc(OC)c1OC
InChIKey: VFJVGYMRAQKBIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.45, ALogP 4.16, HBA 7, HBD 1, PSA 82.57, QED 0.66
Compound (SMILES): CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)c1ccc(F)cc1
InChIKey: MWAJGHGBFDLNSA-MVMNHCDFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity to human Cathepsin L assessed as inhibition constant using Cbz-FR-AMC as substrate preincubated for 20 mins at room temperature followed by substrate addition measured after 10 mins by FRET assay
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 445.54, ALogP 2.52, HBA 4, HBD 3, PSA 104.37, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(c2nnc3n2-c2ccc(Cl)cc2CC2(C3)OCCO2)CC1
InChIKey: JHAOGFSZSNQWPG-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.96, ALogP 3.1, HBA 8, HBD 0, PSA 64.88, QED 0.59
Compound (SMILES): CO[C@@H]1CCN(c2nccc(Nc3cc4n(cc(C)n4[C@H]4CC[C@@]5(CCNC5=O)CC4)n3)n2)C[C@@H]1F
InChIKey: NXAGISNQCDJYIH-VVMIZEJSSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.59, ALogP 3.16, HBA 9, HBD 2, PSA 101.61, QED 0.56
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3snnc3c2)c1
InChIKey: QTTSAVQGEXOZRJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 405.49, ALogP 2.84, HBA 8, HBD 0, PSA 80.04, QED 0.52
Compound (SMILES): CCc1coc(-n2c(C)cn3nc(Nc4ccnc(N5CC[C@@H](OC)[C@@H](F)C5)n4)cc23)n1
InChIKey: YCYUYZJXBMWKCF-JKSUJKDBSA-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 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 440.48, ALogP 3.08, HBA 10, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1cc(F)c(N)c(F)c1)Cc1nnn(C)n1
InChIKey: GCFAERXQAHSKEG-LJQANCHMSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 1010 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 2.87, HBA 8, HBD 2, PSA 122.27, QED 0.34
Compound (SMILES): NC(=O)c1cccnc1-c1nc2ccccc2s1
InChIKey: SCAOKLNDNGEZIC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 255.3, ALogP 2.46, HBA 4, HBD 1, PSA 68.87, QED 0.76
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2F)cc1
InChIKey: MYKRJFGXSNRFRA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 498.34, ALogP 7.61, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CC[C@H](C)n1cnnc1-c1cccc(NC(=O)c2cccc3c2nc(CN)n3C)n1
InChIKey: UYAKCANNCIXLTQ-ZDUSSCGKSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation at Ser376 in human Jurkat cells incubated for 30 mins by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 404.48, ALogP 2.91, HBA 8, HBD 2, PSA 116.54, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(CC3CCN(Cc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc12
InChIKey: ONUURQYJLPUKMZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 539.46, ALogP 7.35, HBA 5, HBD 1, PSA 79.71, QED 0.25
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4c[nH]cn4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: KOEUPHZZJDUVFL-OMFGOHCGSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1210.3
Compound (SMILES): Cl.NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2n1
InChIKey: MJXCRSKVAZNJQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 442.59, ALogP 5.05, HBA 6, HBD 2, PSA 85.41, QED 0.25
Compound (SMILES): CCN(CC)c1ccc2c(COC(=O)NCCN(C)Cc3c[nH]cc3-c3ccc(OC(C)C)cc3)cc(=O)oc2c1
InChIKey: QXTXLKPMHZXJGD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) upon light irradiation at 420 nm for 4 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 560.7, ALogP 5.78, HBA 7, HBD 2, PSA 100.04, QED 0.2
Compound (SMILES): Oc1ccc(SSC(=S)N2CCC(O)CC2)cc1
InChIKey: HYKFLPIGHFOHFF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 301.46, ALogP 2.87, HBA 5, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): COc1cn(Cc2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: ZRIKSPGYLSCKKR-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 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 538.35, ALogP 3.74, HBA 10, HBD 1, PSA 129.95, QED 0.33
Compound (SMILES): CC(C)(C)[C@@H]1Cc2c(nc3c(C(F)(F)F)cc(C4CC4)cn23)-c2[nH]c(=O)c(C(=O)O)cc21
InChIKey: VJMNSGWDWGTPND-CQSZACIVSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 30 min followed by NADPH addition measured after 12 mins by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 445.44, ALogP 4.97, HBA 4, HBD 2, PSA 87.46, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: PTJUATYHXPUMGQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.42, ALogP 7.47, HBA 4, HBD 0, PSA 55.57, QED 0.26
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](O)(c1ccc(C(F)(F)F)nc1)C1CC1
InChIKey: PZPLKBRREMUSTH-LJQANCHMSA-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 404.39, ALogP 3.13, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): C/C(=N\OCc1cn(-c2ccc([N+](=O)[O-])cc2Cl)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: MYEDSKGDCYXRNC-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 531.94, ALogP 2.31, HBA 12, HBD 1, PSA 186.31, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)cc1
InChIKey: LWAKFADGVCHYQH-UHFFFAOYSA-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 557.6, ALogP 1.26, HBA 8, HBD 3, PSA 155.04, QED 0.37
Compound (SMILES): CC[C@@H](C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(Br)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: JYSHIHOSGWTJAW-DEOSSOPVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 584.52, ALogP 6.29, HBA 7, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1c(F)cc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCC4)[nH]3)oc12
InChIKey: UHONYDFNEJXOSV-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 = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 573.64, ALogP 7.76, HBA 6, HBD 2, PSA 93.28, QED 0.22
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cn2)ncc1F
InChIKey: JISXYLBPUSRSDZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 677.69, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: NKXCRAIMEMUJFS-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 = 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 2.54, HBA 8, HBD 3, PSA 153.46, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4ccc(Cl)cc4)O[C@H](CO)[C@@H]3O)nn2)cc1
InChIKey: FTPWIDNOUFZAQO-RSFKBIFASA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Galectin-3 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 634.09, ALogP 3.08, HBA 12, HBD 4, PSA 189.94, QED 0.16
Compound (SMILES): CSCC[C@H](NC(=O)c1cc2c(s1)CCN2)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: CSWRJAPDYQOLJT-AWEZNQCLSA-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 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.63, ALogP 4.33, HBA 7, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1NC(=O)Nc1c(N)nc(N)[nH]c1=O
InChIKey: IIRDXYBDXIIREK-JTQLQIEISA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 447.41, ALogP -0.07, HBA 8, HBD 8, PSA 242.62, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(S(=O)(=O)n3cnc(C4CCCCC4)n3)cc2)CC1
InChIKey: HMWIALSNZLCBBI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 (unknown origin) in human HEK293T cells assessed as turnover of coumberone to coumberol by live cell coumberone reduction assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.63, ALogP 3.53, HBA 8, HBD 0, PSA 97.63, QED 0.5