lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: DNFPKWKEODXBDF-SOAUALDESA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 646.64, ALogP 6.74, HBA 7, HBD 2, PSA 86.52, QED 0.23
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(F)cc1F
InChIKey: GMOAKLPJJTYFBG-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 29.75 nM (pChEMBL 7.53000020980835)
Descriptors: MW 590.59, ALogP 4.03, HBA 10, HBD 1, PSA 128.66, QED 0.25
Compound (SMILES): COc1c(Cn2c(=O)ccn(CC(=O)O)c2=O)cc(Br)c(Br)c1Br
InChIKey: IOWPTRWNPWHVBL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 526.96, ALogP 2.44, HBA 6, HBD 1, PSA 90.53, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: BYNVFGDAFLKAOO-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 545.2, ALogP 5.72, HBA 5, HBD 2, PSA 118.41, QED 0.3
Compound (SMILES): CNc1ccc(-c2cc(-c3cccc(C(N)=O)n3)no2)c(O[C@H]2CC[C@@H](O)CC2)n1
InChIKey: BIXCQBDIXGDCEW-BETUJISGSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.45, ALogP 2.62, HBA 8, HBD 3, PSA 136.39, QED 0.57
Compound (SMILES): C[C@@H](c1ccncc1)N(C)C(=O)N[C@]1(C)COCC1(F)F
InChIKey: HCNWOPUBKYTPLC-GXFFZTMASA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCC(C(=O)Nc1cc(NC2COC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: DJLHXLUVOWEECB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 523.61, ALogP 5.66, HBA 7, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): S=C(N/N=C/c1ccc(Cl)cc1)Nc1c2ccccc2nc2ccccc12
InChIKey: FDKUIFIAGKJBKQ-YDZHTSKRSA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 390.9, ALogP 5.36, HBA 3, HBD 2, PSA 49.31, QED 0.21
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4ccncc4)c3)cs2)cc1
InChIKey: UUGNLYDIHGFQMG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): O=C(c1cnn2c(C(F)F)cc(-c3ccc(Cl)cc3)nc12)N1C[C@H]2CCCC[C@H]2C1
InChIKey: STFSEZKPEXNRDC-GASCZTMLSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Inhibition of TLR4 (unknown origin) homodimerization
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.89, ALogP 5.25, HBA 4, HBD 0, PSA 50.5, QED 0.57
Compound (SMILES): COc1cccc(-c2csc(-c3cccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)c3)n2)c1
InChIKey: VILJCTLOTYRRCK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): Oc1ccc(/C=C/c2cc(O)cc(O)c2-c2c(O)cc(O)cc2/C=C/c2ccc(O)cc2)cc1
InChIKey: ICSOPOPMIRFSDB-FACPPWRESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 using arachidonic acid as substrate incubated for 10 mins by fluorescence based plate reader analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 454.48, ALogP 5.93, HBA 6, HBD 6, PSA 121.38, QED 0.21
Compound (SMILES): C[C@@H]1C(=O)N(C)c2ccc(Nc3nccc(Nc4nn(C)c5ccccc45)n3)cc2N1C1CC2(CNC2)C1
InChIKey: XSVRUTXSPOAVSD-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 = 1425.57 nM (pChEMBL 5.849999904632568)
Descriptors: MW 509.62, ALogP 3.77, HBA 9, HBD 3, PSA 103.24, QED 0.37
Compound (SMILES): Cc1nc2c(C(=O)Nc3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(C(=O)N[C@H](C)c6ccc(F)cc6)cc54)c3C)cccc2[nH]1
InChIKey: KOEVKQQPQGOTLN-WZJLVRHISA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 576.63, ALogP 6.19, HBA 4, HBD 5, PSA 131.77, QED 0.15
Compound (SMILES): O=C(OC1CCOC2(CCN(Cc3ccccc3)CC2)C1)C1CCCCC1
InChIKey: IJSVAFAZNQIIOU-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.52, ALogP 4.32, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1Br)c1ccccc1Cl
InChIKey: ZGNASOGPUROWST-AATRIKPKSA-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 = 5741 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.5, ALogP 5.17, HBA 3, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc3c(c2)CCCCC(=O)N3)n1
InChIKey: QJADPYJKEOIEJP-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 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.49, ALogP 3.36, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CC[C@@H](O)C(C[C@@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-VQIMIIECSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Nc3cnnc(-c4cc(Cl)ccc4F)c3)ccn2)CC1
InChIKey: USJHYSNOSHGVNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.95, ALogP 3.65, HBA 7, HBD 2, PSA 86.28, QED 0.55
Compound (SMILES): Fc1ccc(Cc2nnc(SCc3ccccc3)n2CCCc2c[nH]cn2)cc1
InChIKey: GMLHDNAFHVZGBB-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.52, ALogP 4.66, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4CCNCC4)CC3)nc2n1C1CCCC1
InChIKey: UJRSCJWIMFZYCH-WGSAOQKQSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 453.64, ALogP 3.31, HBA 7, HBD 3, PSA 87.11, QED 0.62
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)c4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: SMXSRGXFRAQKHA-LHHJGKSTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 657.15, ALogP 5.81, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCC3(CN4CCC(c5ccc6c(c5)C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: SZDXMPRNFHXVNO-LGCRIPIUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 944.6, ALogP 8.72, HBA 12, HBD 2, PSA 155.92, QED 0.11
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4ccc(Cl)c(Cl)c4)nc3C2)cc1
InChIKey: BNNXMYLARQSWFJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.29, ALogP 5.45, HBA 5, HBD 1, PSA 64.11, QED 0.62
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCN(c5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)CC4)cc3)nc2c1
InChIKey: PCUXOCXWPFGNSH-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 = 82.28 nM (pChEMBL 7.079999923706055)
Descriptors: MW 621.7, ALogP 4.1, HBA 10, HBD 1, PSA 135.54, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCc1cn(CC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O)nn1)C(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)CC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: QULVFMVWCOMGPL-GHTCHYRHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1 receptor (unknown origin) overexpressed in CHO-K1 cells assessed as cAMP production incubated for 30 mins in presence of HSA by HitHunter cAMP assay
Measurement: EC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 5252.05
Compound (SMILES): CC[C@@](O)(c1ccc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: XIHOVZRVWWPFIH-GOSISDBHSA-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 426.83, ALogP 3.78, HBA 6, HBD 1, PSA 72.94, QED 0.69
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: QOKDJRCAILOEPP-ZRDIBKRKSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 568.65, ALogP 3.42, HBA 6, HBD 2, PSA 111.29, QED 0.22
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccc(C(C)(C)C)cc3)C2=O)cc1
InChIKey: HXSPWJPTYAERTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.54, ALogP 5.38, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@@H]2C[C@@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-KGLIPLIRSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: FTNSMOKGFFLCIJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.4, ALogP 4.1, HBA 7, HBD 0, PSA 86.03, QED 0.24
Compound (SMILES): O=C(O)[C@H](c1cccc(C2CC2)c1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: XHRMCYZBMRTXMM-RPBOFIJWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 449.6, ALogP 4.56, HBA 5, HBD 2, PSA 74.69, QED 0.52
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(OCc3cn(CCOCCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)cc1
InChIKey: JGIREPPAQUZWMG-IVGYTVCNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal 6His/FLAG tagged human recombinant HDAC2 (1 to 488 end residues) extracted from sf9 cells using Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 923.11, ALogP 3.69, HBA 14, HBD 6, PSA 231.03, QED 0.05
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)[C@@H](COc1ccccc1)c1ccncc1
InChIKey: NKIHJUZXUPISKA-DLBZAZTESA-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 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 377.39, ALogP 2.88, HBA 4, HBD 1, PSA 63.69, QED 0.84
Compound (SMILES): Cc1ccccc1-c1csc(-c2cccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4Cl)CC3)c2)n1
InChIKey: YRBHYEMQCWLHAI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 552.12, ALogP 6.48, HBA 5, HBD 1, PSA 79.37, QED 0.3
Compound (SMILES): CC(F)CNCCCCN.Cl.Cl
InChIKey: GQLJIPPKKPDBBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 148.22, ALogP 0.67, HBA 2, HBD 2, PSA 38.05, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)cc1
InChIKey: XMPWNVAQJUKWSO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.47, ALogP 3.87, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JFXPSOZCRCCEKH-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.43, ALogP 3.61, HBA 6, HBD 1, PSA 86.84, QED 0.69
Compound (SMILES): CSCC[C@H](NC(=O)c1ccn(S(=O)(=O)C(C)C)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: NFLGCKHAJJOCHT-SFHVURJKSA-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 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.68, ALogP 3.69, HBA 8, HBD 2, PSA 110.16, QED 0.43
Compound (SMILES): COc1ccc2cc(-c3ccc(Cc4sc5c(c4C(=O)NCc4ccc(C(=O)O)cc4)CCOC5)cc3F)ccc2c1
InChIKey: FONDHBHUWULGAU-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 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 581.67, ALogP 7.01, HBA 5, HBD 2, PSA 84.86, QED 0.21
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3CC[C@@H](O)[C@H]3O)c2n1
InChIKey: QTSTYXDHGARWLY-GYSYKLTISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 180 mins by beta scintillation counter analysis
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 315.38, ALogP 1.01, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(Nc4nn(C)c5ncccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: CBWUGGHSTAOTRB-OAHLLOKOSA-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 = 67.98 nM (pChEMBL 7.170000076293945)
Descriptors: MW 457.54, ALogP 3.83, HBA 9, HBD 2, PSA 104.1, QED 0.47
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: MWFFPXLWFCYACI-NPAAKHOSSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 511.64, ALogP 5.06, HBA 6, HBD 2, PSA 83.92, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)CN3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)c1
InChIKey: PKGWNJDAHQMAKC-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 662.7, ALogP 2.83, HBA 9, HBD 4, PSA 184.14, QED 0.21
Compound (SMILES): CCC(c1cn(-c2ccccc2C(=O)OC)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: DAXLBMQYTWSRIK-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 = 4844 nM (pChEMBL 5.320000171661377)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCCC(=O)NCCOCCNC(=O)NCCOCCNC(=O)CCCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: CGLJPZVDFFCLSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 961.99, ALogP 2.24, HBA 13, HBD 8, PSA 252.97, QED 0.06
Compound (SMILES): COC[C@H](NC(=O)c1cn(C(C)(C)C#N)cn1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: WKJZSNQKTRQBMM-QKLQHJQFSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 552.66, ALogP 2.66, HBA 11, HBD 2, PSA 147.29, QED 0.41
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3CCc3c[nH]c4ccccc34)CC2)nc1
InChIKey: TYDSGHAIXFCFMI-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 476.55, ALogP 1.31, HBA 10, HBD 4, PSA 149.77, QED 0.21
Compound (SMILES): CCCCC(=O)N1CCC2(CC1)CCN(c1ccccc1-c1nnn[nH]1)C2
InChIKey: NHOOHHMUQBVSHS-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 expressed in CHO-K1 cells overexpressing GNA14 assessed as induction of IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: EC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 368.49, ALogP 2.88, HBA 5, HBD 1, PSA 78.01, QED 0.88
Compound (SMILES): Oc1c(Br)cc(Br)cc1-c1cc(C(F)(F)F)no1
InChIKey: UPPPIWMLZRPTQQ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD32 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: O53580
Assay: Partial noncompetitive inhibition of Mycobacterium tuberculosis H37Rv recombinant FadD32 assessed as inhibition constant in presence of ATP by Lineweaver-burk plot analysis
Measurement: Ki = 55300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.95, ALogP 4.59, HBA 3, HBD 1, PSA 46.26, QED 0.78
Compound (SMILES): O=C(CCCCCCNC(=O)c1cc2cc(-c3cn[nH]c3)ccc2s1)NO
InChIKey: DLDQAAKTOFWXGE-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 = 254.9 nM (pChEMBL 6.590000152587891)
Descriptors: MW 386.48, ALogP 3.48, HBA 5, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4ccc5c(c4)NC(=O)CO5)CC3)c2c1
InChIKey: PCNTUFYBKGVYCO-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.53, ALogP 2.46, HBA 7, HBD 2, PSA 99.39, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChIKey: QRUABULORJPQHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.21, ALogP 4.17, HBA 3, HBD 2, PSA 67.2, QED 0.49
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)Nc4ccccc4N)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: SOTNMJKIPDMBKB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.1, ALogP 5.88, HBA 6, HBD 4, PSA 116.72, QED 0.21
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(F)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: USFFSKHENBDSKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 407.38, ALogP 1.51, HBA 6, HBD 1, PSA 126.69, QED 0.42
Compound (SMILES): CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNC[C@@H]4F)n3)cnc2c1
InChIKey: KSJNXKBKMYLRSO-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 = 1 nM (pChEMBL 9)
Descriptors: MW 354.39, ALogP 1.48, HBA 6, HBD 3, PSA 83.35, QED 0.66
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(C4CCCCC4)CC3)cc2)S1
InChIKey: YMSGYPIAZGUMNW-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 8975 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.51, ALogP 3.47, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): Fc1ccc(Br)c(CNCCCCCCCCNc2ccnc3cc(Cl)ccc23)c1
InChIKey: ANFTUKNPTVHZEI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE by DTNB reagent based Ellman's method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.86, ALogP 7.33, HBA 3, HBD 2, PSA 36.95, QED 0.26
Compound (SMILES): FC(F)(F)c1ccc2c(NCCCCCCCCNc3ccccc3)ccnc2c1
InChIKey: ASXFSKKZMLIPFF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Mixed type inhibition of recombinant human BChE by DTNB reagent based Ellman's method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.5, ALogP 7.12, HBA 3, HBD 2, PSA 36.95, QED 0.33
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCOCC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: ANVDHEIALRYRGO-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 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 737.78, ALogP 3.88, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3cc(C(C)(C)N)ccn3)ncc2c(N)n1
InChIKey: ZZKQQOPNABENND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 375.44, ALogP 2.34, HBA 9, HBD 3, PSA 133.45, QED 0.49
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: REONZIRLQDMCHL-WQLSENKSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 293.41, ALogP 3.39, HBA 4, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: CLJXUJBWEOIYPG-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 = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 693.77, ALogP 2.72, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): Cc1[nH]c2ccc(C#CCN(C)C)cc2c1-c1ccnc(N)n1
InChIKey: DNTUVVQAXDAXNE-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 305.39, ALogP 2.43, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1CCOCC1
InChIKey: HESQVUVVJAELLS-WMWHPZEKSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 530.6, ALogP 5.12, HBA 4, HBD 4, PSA 112.32, QED 0.33
Compound (SMILES): CC(=O)Oc1cccc2[nH]cc(CC[N+](C)(C)C)c12.[I-]
InChIKey: MTXCVVIYLGOXRG-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.35, ALogP 2.34, HBA 2, HBD 1, PSA 42.09, QED 0.52
Compound (SMILES): Cc1cnn(C)c1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: KJQHRWQPCQZKFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGlu2R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 339.35, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NC(C)(C)C)CCNC1
InChIKey: OWXFJLMMOHBNLY-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 461.57, ALogP 0.31, HBA 8, HBD 4, PSA 139.79, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(c5ccc(F)cc5)CC4)cc3OC)n2)c2ccccc21
InChIKey: YFKHBBSVSAISCF-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.66, ALogP 5.98, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1OC
InChIKey: RVJDPMYILZZLAX-QGMBQPNBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.75, ALogP 2.52, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): Cc1nc2ccc(CN3CC(C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1F
InChIKey: VVIHMMMNZQGSIT-YIXXDRMTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current by automated Qpatch clamp analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)cc1
InChIKey: IASOIYOTHPPDGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 517.63, ALogP 5.91, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: XYFJWXDKBAAZFU-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 = 12670 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.33, ALogP 2.91, HBA 3, HBD 5, PSA 115.53, QED 0.22
Compound (SMILES): CCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: BVCMSEQYPWEKEF-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 421.93, ALogP 4.48, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PIXDCWNXVKSREK-OTHIDDPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 6731 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1819.98
Compound (SMILES): O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.37, ALogP 1.3, HBA 6, HBD 3, PSA 112.41, QED 0.7
Compound (SMILES): O=C(CCl)NCCc1c[nH]c2ccccc12
InChIKey: VUOXPQXFKCXXFF-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Ovis aries
UniProt: Q29495
Assay: Inhibition of N-terminal GST-tagged sheep AANAT
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 236.7, ALogP 2.07, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3C3CCCCC3)CC2)nc1
InChIKey: QTUPYHUZPOAUCM-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.5, ALogP 1.09, HBA 10, HBD 3, PSA 133.98, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: PHHSUISABAVWDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 554.65, ALogP 5.7, HBA 9, HBD 1, PSA 117.07, QED 0.26
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: GERUIBRAQJUVIF-GASCZTMLSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.62, ALogP 1.8, HBA 10, HBD 2, PSA 135.52, QED 0.48
Compound (SMILES): N#CCCN(Cc1ccncc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CSBDCFBMYSMSMK-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Binding affinity to LIMK2 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 420.49, ALogP 3.44, HBA 5, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)NC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1Cl
InChIKey: SAFMVBSYHDMCPA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 659.09, ALogP 5.94, HBA 6, HBD 3, PSA 129.31, QED 0.2
Compound (SMILES): c1cc(-c2n[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)ccn1
InChIKey: HTXGMSQRXYKVQH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 437.55, ALogP 4.41, HBA 5, HBD 1, PSA 66.93, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3sccn23)cc1
InChIKey: DYPZPFBMWLIPLU-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 494.58, ALogP 6.05, HBA 6, HBD 2, PSA 98.72, QED 0.27
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-LBPRGKRZSA-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 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4ncnc5c4c(c3F)NC(=O)N5C)CC2)c(C)n1
InChIKey: HXBOKGLUYQMFSE-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) measured after 60 mins in presence of FAM-cAMP by FP assay
Measurement: IC50 = 608.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.51, ALogP 2.14, HBA 7, HBD 2, PSA 106.59, QED 0.61
Compound (SMILES): COc1cccc2c(NC34CC(NS(N)(=O)=O)(C3)C4)c(C#N)cnc12
InChIKey: INXYYGQSVXLBES-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 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 359.41, ALogP 1, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: VHZOEOTVVNVBRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.61, ALogP 5.9, HBA 4, HBD 2, PSA 64.26, QED 0.32
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3cc(=O)[nH]cn3)c2C1
InChIKey: BMIVMIJKRMSFQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 3.26, HBA 7, HBD 1, PSA 106, QED 0.35
Compound (SMILES): Cc1cocc1-c1ccc(C(=O)Nc2cnc(N3CCN(c4ccccn4)C[C@@H]3C)nc2)cn1
InChIKey: QCJUQSWVJQCEAF-SFHVURJKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]-105 from amyloid-beta (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 455.52, ALogP 3.8, HBA 8, HBD 1, PSA 100.28, QED 0.49
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIKey: ZITGMEASRPIFLI-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 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O
InChIKey: QDAIZYBMTXCMDS-WSVATBPTSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: Inhibition of male Wistar rat kidney ALR1 using D-glucuronate as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 461.33, ALogP 5.12, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): CN(CC(F)CCl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IMWMHDNSNSRBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.73, ALogP 1.79, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc([N+](=O)[O-])cc4F)CC3)cc2[nH]c1=O
InChIKey: GIENHILYUGWIFD-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.43, ALogP 3.82, HBA 5, HBD 1, PSA 92.13, QED 0.51
Compound (SMILES): CC(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZOKXGWLFPXEOFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP 2.63, HBA 6, HBD 0, PSA 117.9, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCCCCC(=O)NO)c3)c2)cc1
InChIKey: BKCCBYBKUNAYJX-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 5.11, HBA 7, HBD 4, PSA 130.4, QED 0.17
Compound (SMILES): CC[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: IWPDGCIWIASHHM-NWDGAFQWSA-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=c1[nH]c2ccc(CCN(CCc3ccccc3)CC3CCC3)cc2[nH]1
InChIKey: FRVVXJVEYWJPGW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.48, ALogP 3.74, HBA 2, HBD 2, PSA 51.89, QED 0.65