lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc12
InChIKey: HCZBTJNWOLANDD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 391.45, ALogP 4.53, HBA 4, HBD 1, PSA 76.38, QED 0.55
Compound (SMILES): O=C(c1cnc(N2CC[C@H](F)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: HFICSCINFSGAMG-LBPRGKRZSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.44, ALogP 2.33, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)(C)n1nnnc1CNCC1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: IKTSEMIWQDWUGR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.46, ALogP 0.34, HBA 10, HBD 3, PSA 133.98, QED 0.47
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(OC)cc1.O=C(O)C(=O)O
InChIKey: GDQTVVGPVMNYRS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 315.37, ALogP 3.15, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: IYGPXROOLTXOKC-ZZXKWVIFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 18160 nM (pChEMBL 4.739999771118164)
Descriptors: MW 311.17, ALogP 4.55, HBA 2, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc([N+](=O)[O-])c2)c1
InChIKey: FWDAQCRZTVTJOQ-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 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 315.29, ALogP 2.33, HBA 5, HBD 4, PSA 142.88, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: JEOSQJFYTITYPX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.47, ALogP 8.3, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(C)(=O)=O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: HJEFWVVXTZFDHK-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 478.62, ALogP 2.91, HBA 8, HBD 2, PSA 110.16, QED 0.49
Compound (SMILES): Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2-c1ccc(NC(=O)CCCCC(=O)NO)cc1
InChIKey: GGFMJMOHYQIJPE-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 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 495.58, ALogP 5.37, HBA 6, HBD 4, PSA 133.17, QED 0.11
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCC2CCCC2)n1
InChIKey: OITIIBFKJHCXPU-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 301.39, ALogP 2.43, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1nccc(n1)-c1cn(c3cc(F)ccc13)CCCCC(=O)N2
InChIKey: JBUOEBNYMWDLMA-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 = 145.3 nM (pChEMBL 6.840000152587891)
Descriptors: MW 531.64, ALogP 5.11, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: CGBKOSRPOSTULC-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.37, ALogP 4.75, HBA 4, HBD 2, PSA 83.85, QED 0.4
Compound (SMILES): Oc1ccc(NC(=S)c2ccc(O)c(O)c2)cc1O
InChIKey: MUBOHAMHWLKCJB-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 277.3, ALogP 2.3, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccc(Cl)cc1
InChIKey: UHCAXILRYYTDHI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.65, ALogP 1.03, HBA 4, HBD 2, PSA 83.56, QED 0.84
Compound (SMILES): CN(C(=O)NCC(F)(F)Cl)[C@H]1CCCCc2cnccc21
InChIKey: PFBZDLXXZIZCFT-LBPRGKRZSA-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 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 317.77, ALogP 3.32, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CNCCC(Oc1cccc2c1OCO2)c1ccc(OC)c(OC)c1.O=C(O)C(=O)O
InChIKey: ZVGDUGOVPUTTMZ-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.4, ALogP 3.16, HBA 6, HBD 1, PSA 58.18, QED 0.79
Compound (SMILES): COc1ccc(CCNc2c(Nc3ccc(Cl)cc3)c(=O)c2=O)cc1
InChIKey: OXKSPKDLGROGKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 3.34, HBA 5, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NMKAZCXSXYNCFW-DWQVTILUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.58, ALogP 3.59, HBA 4, HBD 4, PSA 97.99, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(N3CCOCC3)cc2OC)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: HWKZYGOJHRIVNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 489.54, ALogP 2.15, HBA 11, HBD 3, PSA 145.34, QED 0.35
Compound (SMILES): CCO/C(C)=N/Oc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1
InChIKey: GRCIGHQAXCCUPK-SQMRXINWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 327.36, ALogP 4.47, HBA 4, HBD 0, PSA 47.89, QED 0.26
Compound (SMILES): CNCCN1CCC(C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)CC1
InChIKey: QMBYKEZYCXYQIS-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C=O)c(O)c(F)c1F
InChIKey: UXCFICUYPNLMJY-SANMLTNESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 602.6, ALogP 5.95, HBA 8, HBD 3, PSA 136.02, QED 0.2
Compound (SMILES): Oc1ccc(C2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1
InChIKey: LILPTCHQLRKZNG-OWOJBTEDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE N-domain (unknown origin) using Abz-SDK(Dnp)P-OH as substrate preincubated with substrate for 10 mins followed by ACE addition and measured after 30 mins by FRET analysis
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 454.48, ALogP 5.65, HBA 6, HBD 5, PSA 110.38, QED 0.25
Compound (SMILES): COc1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: MCOWNEICYXDEPL-JSGCOSHPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 327.36, ALogP 2.13, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1
InChIKey: JKBYBPNRTMHEGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human wild type EGFR using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 521.59, ALogP 3.99, HBA 10, HBD 1, PSA 114.19, QED 0.33
Compound (SMILES): Cl.O[C@H](c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChIKey: JQALIVSYOXLOBE-RYOWKNNTSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of recombinant SHIP-2 (unknown origin) using PtdIns(3,4,5)P3 as substrate incubated for 30 mins by malachite green solution based analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 445.43, ALogP 6.18, HBA 3, HBD 2, PSA 45.15, QED 0.59
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(CCF)c(C)nc21
InChIKey: AWTSATJWGYBQLL-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 373.39, ALogP 1.47, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: NMDDRRLWBYMXQX-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.44, ALogP 4.95, HBA 4, HBD 3, PSA 95.88, QED 0.26
Compound (SMILES): CCc1cc(Nc2cccc(Cl)c2)nc(Nc2ccc3c(c2)N(C(C)C)C(C)C(=O)N3C)n1
InChIKey: QDMHVOZGTKICBL-UHFFFAOYSA-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 = 2066.23 nM (pChEMBL 5.679999828338623)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(C)c(C)cc21
InChIKey: JJZKSUXAXCYGSW-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 340.38, ALogP 1.64, HBA 6, HBD 3, PSA 116.27, QED 0.66
Compound (SMILES): CCC(=O)Nc1cc(N2CCOCC2)ccc1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nccn3c2n1
InChIKey: MUIYDJPVRKRGOK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by Z'-LYTE assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 622.51, ALogP 6.2, HBA 10, HBD 2, PSA 115.14, QED 0.21
Compound (SMILES): CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: SZWMBPUICLFSPT-UONOGXRCSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 463.51, ALogP 3.14, HBA 7, HBD 1, PSA 97.19, QED 0.6
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3c(c2)ncn3C)c1
InChIKey: MCFHOYZNJZWLPH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.73, HBA 7, HBD 0, PSA 72.08, QED 0.53
Compound (SMILES): O=C(CCn1c(-c2ccc(O)cc2)n[nH]c1=S)Nc1cccc(C(F)(F)F)c1
InChIKey: GWVIWKOMBURFEH-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Reversible binding affinity to DCN1 (unknown origin) assessed as dissociation constant by label-free biolayer interferometry assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.4, ALogP 4.36, HBA 5, HBD 3, PSA 82.94, QED 0.55
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1cccc(C(F)(F)F)c1
InChIKey: KVZXJOOQQGXKIJ-SNAWJCMRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 13580 nM (pChEMBL 4.869999885559082)
Descriptors: MW 466.05, ALogP 5.54, HBA 3, HBD 2, PSA 57.53, QED 0.36
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(-c3ccc(F)cc3F)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: DOGGLCKFLPFWJQ-CBDVRPANSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 609.08, ALogP 6.71, HBA 7, HBD 2, PSA 109.97, QED 0.19
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CC5(CCN(c6ncc7c(C)cc(=O)n(C8CCCC8)c7n6)CC5)C4)cc3)nc2c1
InChIKey: GCDVHXYXNPHYTC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 234.12 nM (pChEMBL 6.630000114440918)
Descriptors: MW 661.76, ALogP 4.88, HBA 10, HBD 1, PSA 135.54, QED 0.27
Compound (SMILES): C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3C)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: CPDJMILOUHAJOK-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 60 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.57, ALogP 5.7, HBA 7, HBD 2, PSA 124.5, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccco3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UHGCYTBHOHBPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YPAIUGPJUCQAEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 352.42, ALogP 2.5, HBA 5, HBD 2, PSA 96.74, QED 0.49
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(/C=C/C(=O)Nc3ccccc3N)cc1)S2
InChIKey: YNKUFTMIJMMQPK-RBDDCPLMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 470 nm illumination by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 5.26, HBA 5, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: QFZKUCMRIMLKCB-SFHVURJKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin2 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 588.06, ALogP 4.79, HBA 10, HBD 1, PSA 111.83, QED 0.28
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-n1nccn1
InChIKey: PRSUFQLITBMZLQ-OMXGPXTPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 487.61, ALogP 3.11, HBA 7, HBD 1, PSA 97.94, QED 0.53
Compound (SMILES): O=C(CCCCCCCNC(=O)c1cc2ccc(-c3ccncc3)cc2s1)NO
InChIKey: SKXWEBXSFORRKO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.54, HBA 5, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CCCCC12CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: PXJLPCRFUYRUAU-GPNIZQGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 568.69, ALogP 6.8, HBA 4, HBD 4, PSA 107.11, QED 0.16
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: CFOVRYYWVOYTOY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 635.73, ALogP 4.71, HBA 10, HBD 2, PSA 144.33, QED 0.25
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: DXMSHPCQWZNHRC-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 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 725.76, ALogP 1.54, HBA 14, HBD 4, PSA 210.21, QED 0.05
Compound (SMILES): CCCC1(F)CN(C(=O)Cn2cnc3sc(C)c(-c4cccc(Br)c4)c3c2=O)C1
InChIKey: XWARCXKWNSWCBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 478.39, ALogP 4.55, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): COc1cccc2c(N3CCC(F)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: XCWILHKLVDXCDQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 393.44, ALogP 1.22, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2ccccc2)ccc1Cl
InChIKey: YWWCTVSDLLDSGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Positive allosteric modulation of tetracycline-inducible wild type rat mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 361.83, ALogP 4.58, HBA 3, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: HUDNZLQAFKAEGS-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 547.62, ALogP 5.73, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(OC)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: WWTNUSSADLGLCQ-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.91, ALogP 3.13, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)c1
InChIKey: STBFMBJGXFSYMV-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 354.43, ALogP 4.02, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: WYHYXVIMEYVIAO-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 297.36, ALogP 3.38, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: UMXRIVZFUMBAKL-VXKWHMMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate assessed as inhibition constant
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 622.79, ALogP 1.05, HBA 7, HBD 9, PSA 219.79, QED 0.04
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccnc4)c3)cs2)cc1
InChIKey: QSXHSFNLSCHWTD-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nn2)[C@H]1O
InChIKey: MFLYFWJNPWCIGV-CTWRKMMKSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 490.54, ALogP 0.68, HBA 10, HBD 4, PSA 156.03, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1ccccn1
InChIKey: CHOKFUTWVAIUMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.52, ALogP 3.38, HBA 8, HBD 1, PSA 80.87, QED 0.48
Compound (SMILES): c1ccc(CCN(CCc2ccc3cc[nH]c3c2)CC2CCC2)cc1
InChIKey: YVIBVMTWTINTBJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 332.49, ALogP 5.06, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)ccc32)cc1C=O
InChIKey: SMYNSFVYCOOSPC-HKBQPEDESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 607.67, ALogP 5.92, HBA 8, HBD 3, PSA 144.89, QED 0.19
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C(F)F)cncc21
InChIKey: IFYFIPLCOHYJSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.48, ALogP 3.04, HBA 9, HBD 2, PSA 124.08, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccccc2)cc1Cl
InChIKey: SZKJKVSUIDABFI-ZMOGYAJESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 459.98, ALogP 4.04, HBA 5, HBD 2, PSA 101.62, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccccc2o1
InChIKey: DQQMRRCDYVWLIE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 377.42, ALogP 4.22, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cc(-c4ccncc4)ccn3)cs2)cc1
InChIKey: BSRAWOJLWKBYTJ-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHAKHTQCYMHQNJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@H](N[C@H]2CCc3ccc(-c4cnc5[nH]nc(-c6ccc(-c7ncccc7C)cc6)c5c4)cc3CC2)C1
InChIKey: DUFMTIRRQQHZLV-OIFRRMEBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of autophosphorylation AXL (unknown origin) expressed in HEK293 cells assessed as NanoLuc activity associated with phosphorylated proteins measured after 1 hr incubation by intracellular pAXL-ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 529.69, ALogP 6.68, HBA 5, HBD 2, PSA 75.72, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: SRDBPDAMYPHQLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 3.11, HBA 6, HBD 2, PSA 76.38, QED 0.7
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: GPOMYXXTXKJIOZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 291.36, ALogP 2.12, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ncccn1
InChIKey: IHCSFRFHSFUKJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 498.63, ALogP 3.99, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)cc3)ccn2)cn1)NO
InChIKey: ZMMMNGYWQCNCBK-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 617.03, ALogP 7.51, HBA 7, HBD 4, PSA 130.4, QED 0.07
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1
InChIKey: CXYVLCAFIXGFEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 39.86 nM (pChEMBL 7.400000095367432)
Descriptors: MW 245.25, ALogP 3, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Nc1c(-c2c(F)ccc3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: FXJVEFZLSFKVLJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 112.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): O=C(O)c1ccc(-c2ccc(/C=C3\C(=O)c4cccc([N+](=O)[O-])c4C3=O)o2)c(Cl)c1
InChIKey: QFKJIIDNPJUCAW-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin)
Measurement: IC50 = 11180 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.76, ALogP 4.67, HBA 6, HBD 1, PSA 127.72, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: ULXBQIHQKPCWBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 637.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 658.65, ALogP 5.92, HBA 11, HBD 2, PSA 151.1, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3cc(F)c(F)c(F)c3)nn2)[C@H]1O
InChIKey: MKMIPOMHBKIAIX-RQSWOZRGSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to N-terminal human Galectin-9 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 530.48, ALogP 0.79, HBA 10, HBD 4, PSA 156.03, QED 0.32
Compound (SMILES): CCNCc1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(OCC)cc3Cl)c2=O)c1
InChIKey: MSSZYCLBNJHQBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 335.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 477.35, ALogP 3.28, HBA 8, HBD 3, PSA 124.16, QED 0.45
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cc3c(cc2C)NC(=O)CCC3)n1
InChIKey: UOCIFROHZWUARW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 385.49, ALogP 3.28, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc3ccc(N(CC)CC)cc3oc2=O)cc1
InChIKey: RWKFCBVEIIVNSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Activation of PTP1B (unknown origin) using DiFUMP as substrate
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.59, ALogP 3.96, HBA 6, HBD 2, PSA 94.89, QED 0.41
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1C1=C[C@@H]2CN(C3CCS(=O)(=O)CC3)C[C@@H]2C1
InChIKey: ICGPTSCLRPRQAC-UXHICEINSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant using LRRKide as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 451.6, ALogP 2.98, HBA 7, HBD 0, PSA 73.02, QED 0.61
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3cc[nH]n3)cc2n1
InChIKey: LLUMADBAMQNDET-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: CFCSMBSQNKYKLU-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 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 600.63, ALogP 1.73, HBA 10, HBD 4, PSA 170.27, QED 0.1
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CNc1nc2ccccc2s1
InChIKey: KGZXGBORAXZYSS-DHDCSXOGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.45, ALogP 4.11, HBA 7, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)ccn2)cn1)NO
InChIKey: RJTKRDKFRKYRMG-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 = 5328.3 nM (pChEMBL 5.269999980926514)
Descriptors: MW 520.63, ALogP 5.65, HBA 7, HBD 4, PSA 130.4, QED 0.14
Compound (SMILES): S=C(N/N=C/c1ccccc1)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: WBILCNIETARUTR-HYARGMPZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.49, ALogP 4.43, HBA 3, HBD 2, PSA 49.31, QED 0.41
Compound (SMILES): O=C(O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccc(Cl)c6cc(Cl)oc56)n4)cc3F)n(C[C@@H]3CCO3)c2c1
InChIKey: GNJAPPYGUBPSRN-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole-cell patch clamp technique
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 632.48, ALogP 7.95, HBA 7, HBD 1, PSA 99.61, QED 0.17
Compound (SMILES): COc1ccnc(N2CCC3(CCN(Cc4cn([11CH3])c5ccccc45)C(=O)C3)CC2)n1
InChIKey: CGBFQHSPZVVRDP-BJUDXGSMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]Orexin A from recombinant human OX2R expressed in CHO-S cells by radioligand competition binding assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.53, ALogP 3.39, HBA 6, HBD 0, PSA 63.49, QED 0.65
Compound (SMILES): COc1ccc2oc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)cc2c1
InChIKey: BPHIBMKUIMGSND-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4cccc(F)c4)cc3)sc3c2CCOC3)cc1
InChIKey: FHUXERPYKDPOFF-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 = 15.52 nM (pChEMBL 7.809999942779541)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CCOc1cc(F)ccc1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncn1
InChIKey: FHRMSNFJTRFSBI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 688.74, ALogP 5.74, HBA 9, HBD 2, PSA 129.23, QED 0.19
Compound (SMILES): CC[S+](CC)CCNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1.O=S(=O)([O-])C(F)(F)F
InChIKey: BHJKUFDKAPLLDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at human alpha9 nAChR expressed in xenopus laevis oocytes assessed as activation of acetylcholine-induced response by two electrode voltage-clamp assay
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 372.43, ALogP 4.35, HBA 2, HBD 1, PSA 42.24, QED 0.73
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: VHEKBJPKRVFCHL-LJADHVKFSA-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 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 796.97, ALogP 0.96, HBA 10, HBD 7, PSA 255.15, QED 0.07
Compound (SMILES): COc1cccc(F)c1-c1cc(Nc2cc(CN3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1F
InChIKey: IMXRRGZINFTTFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 691.71, ALogP 6.1, HBA 8, HBD 2, PSA 116.34, QED 0.19
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)c(N)c3)c2cc1OC
InChIKey: LCUAIMRNDLFTPL-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 330.78, ALogP 3.63, HBA 6, HBD 2, PSA 82.29, QED 0.71
Compound (SMILES): CCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc3sc(C4CCN(C)CC4)nc3c2)cnc1N
InChIKey: DHAGMIPSRSPWSH-GAJHUEQPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by syncro-patch assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 520.7, ALogP 4.58, HBA 7, HBD 2, PSA 104.45, QED 0.49
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3ccccc3[nH]2)c1
InChIKey: IZDIKFXKOXGHPG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 7011 nM (pChEMBL 5.150000095367432)
Descriptors: MW 387.45, ALogP 2.72, HBA 6, HBD 1, PSA 82.94, QED 0.58
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(Cl)cc3)oc2c1
InChIKey: XDJQXWGXRHLYHS-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A in human MVLN cells assessed as decrease in estrogen receptor level incubated for 24 hrs by gene reporter assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 379.82, ALogP 3.52, HBA 5, HBD 1, PSA 85.61, QED 0.75
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2)n1
InChIKey: XEKGIPDGPSMNNM-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 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4c(c2)CCO4)CCO3)cc1
InChIKey: FYFPBKKKAZVBBM-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.5, ALogP 4.55, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CCCC4)cc3)ccnc2n1
InChIKey: YNMIMTFCLILUKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 379.42, ALogP 3.75, HBA 6, HBD 2, PSA 93.57, QED 0.52
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1CN(C)CC1(F)F
InChIKey: DHADGYSCMCAABR-CMPLNLGQSA-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 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 298.34, ALogP 1.73, HBA 3, HBD 1, PSA 48.47, QED 0.92
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCN(Cc4ccc(C(=O)NO)cc4)Cc4cccnc4)c3C2=O)C(=O)N1
InChIKey: WGKOBLQDRIYREJ-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 = 9.08 nM (pChEMBL 8.039999961853027)
Descriptors: MW 584.63, ALogP 2.5, HBA 9, HBD 4, PSA 161.04, QED 0.11