lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1CCN(c2nc3c(C(F)F)c(Br)c(Br)cc3n2C2CCOCC2)CC1
InChIKey: YNDBBOIGGIYLEX-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 508.21, ALogP 4.78, HBA 5, HBD 1, PSA 56.31, QED 0.65
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCc2cn(CCOCCOCCOCCOCCNC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]3C[C@H](O)[C@@]4(C)C5=C(C(=O)C[C@]34C)[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3C[C@@H]5O)nn2)C(C)(C)C)cc1
InChIKey: VTQCFJNKTMUJMK-FVLPPEDYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) by SPR assay
Measurement: Kd = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 1313.71
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCN3CCCCC3)cc1C2=O
InChIKey: KYSOZTNIICCWIU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 49.83 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.43, ALogP 2.04, HBA 7, HBD 1, PSA 92.51, QED 0.75
Compound (SMILES): Cc1ccc(-c2noc([C@@H](C)c3ccc(-c4ccccc4)c(F)c3)n2)cc1NCc1ccc(C(=O)O)s1
InChIKey: FIEZLQYDBKYFJU-SFHVURJKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 513.59, ALogP 7.37, HBA 6, HBD 2, PSA 88.25, QED 0.23
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCN2CCC(Cc3ccccc3)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(N)=O)C1=O
InChIKey: BCWSOJKSTLDISA-USJQUVPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOP expressed in HEK293 cells coexpressing GloSensor-20F assessed as inhibition of forskolin-induced cAMP accumulation
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1085.36
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCCCN1CCN(CCc2ccccc2)CC1
InChIKey: PHUHOIDFUZYNAU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 486.7, ALogP 5.13, HBA 4, HBD 1, PSA 40.51, QED 0.38
Compound (SMILES): CN(C)c1ccnc(CNCCSC2(c3ccc(C(F)(F)F)cc3)c3ccccc3C=Cc3ccccc32)c1
InChIKey: RAQHIDVKNFEIGD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.67, ALogP 7.47, HBA 4, HBD 1, PSA 28.16, QED 0.23
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1-c1ccc(F)cc1.[Br-]
InChIKey: YIFOADAEAGXQPK-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.39, ALogP 4.23, HBA 2, HBD 1, PSA 33.34, QED 0.43
Compound (SMILES): COc1cccc(Oc2ccc(Nc3cccc4onc(O)c34)cc2)c1
InChIKey: YDXJCJYFTZDKKM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 348.36, ALogP 5.08, HBA 6, HBD 2, PSA 76.75, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccsc1-c1nc(-c2ccccc2)no1)c1ccc(Cl)s1
InChIKey: BBBSYGHVRHIXQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 423.93, ALogP 4.98, HBA 7, HBD 1, PSA 85.09, QED 0.49
Compound (SMILES): CCc1ccc(Sc2nc3ccccc3[nH]2)cc1
InChIKey: JZSLSUXGLKWMOC-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 254.36, ALogP 4.28, HBA 2, HBD 1, PSA 28.68, QED 0.76
Compound (SMILES): CNc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: HGUVOOLDCDIHOK-YRNVUSSQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.31, ALogP 2.96, HBA 4, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): CCN(CC)c1ccnc(CNCCSC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)c1
InChIKey: KBZXFNNWNDZSCS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) deacetylase activity using Ac-RHKK(Ac)-MCA as substrate incubated for 60 mins in presence of NAD by fluorogenic assay
Measurement: IC50 = 14180 nM (pChEMBL 4.849999904632568)
Descriptors: MW 511.74, ALogP 6.75, HBA 5, HBD 1, PSA 37.39, QED 0.16
Compound (SMILES): Clc1ccccc1[C@H]1CC[C@@H](N2CCN(c3cccnc3)CC2)CC1
InChIKey: XSKRJBXKIABYNQ-HDICACEKSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.91, ALogP 4.58, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): N#Cc1cn(Cc2cccc(Cl)c2)c2ccc(-c3cc(C(=O)O)no3)cc12
InChIKey: SXXBTJJHILAMCG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate by measuring uric acid formation measured 30 secs interval for 5 mins by spectrophotometry analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 377.79, ALogP 4.57, HBA 5, HBD 1, PSA 92.05, QED 0.56
Compound (SMILES): Cn1c(C2CC(=O)N(c3cccc(Br)c3O)C2)nc2ccccc21
InChIKey: RKNTWGLICBNZGX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 1879.5 nM (pChEMBL 5.730000019073486)
Descriptors: MW 386.25, ALogP 3.56, HBA 4, HBD 1, PSA 58.36, QED 0.73
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: PNANLHXVMDRPFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by DTNB based Ellman's method
Measurement: IC50 = 1006 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.97, HBA 6, HBD 0, PSA 50.72, QED 0.72
Compound (SMILES): COc1c(F)cc(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: GIQHOFFWWXOFMP-KMDPETRASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 544.66, ALogP 4.7, HBA 5, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c1
InChIKey: DPRYMNRPCLNLAQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 440.42, ALogP 4.48, HBA 3, HBD 1, PSA 72.63, QED 0.64
Compound (SMILES): CN1CCc2c([nH]c3ccccc23)C1c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: DHYIMIOZSKVFLL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 5, HBA 2, HBD 2, PSA 48.13, QED 0.52
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccc3cc4ccccc4cc3c2)cc1
InChIKey: UYMTXIGTNYBYHH-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(OCc4ccccc4)c3)ncc21
InChIKey: LTWOGWNCZFAQMN-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.17, HBA 6, HBD 1, PSA 61.08, QED 0.47
Compound (SMILES): COc1ccccc1/N=N\c1cc(-c2cc(OC3CCOCC3)c3ncnc(C)c3c2)cnc1OC
InChIKey: FBTBNXNGZHLTOI-MVJHLKBCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 30 sec under shaking condition followed by 15 mins incubation at 25 degreeC and measured after 60 mins of substrate addition (compound prepared in presence of 365 nm UV light irradiation) by ADP-Glo reagent based assay
Measurement: IC50 = 5.58 nM (pChEMBL 8.25)
Descriptors: MW 485.54, ALogP 5.99, HBA 9, HBD 0, PSA 100.31, QED 0.3
Compound (SMILES): O=C(N[C@@H]1C[C@@H](C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)O)N(C(=O)c2cnoc2C2CC2)C1)c1c[nH]nn1
InChIKey: HGJWYVLBDWMYDC-SEUBTSBCSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 877.89, ALogP 3.39, HBA 14, HBD 8, PSA 283.46, QED 0.05
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCOCC4)c3)c2Cl)cc1OCc1ccc2nonc2c1
InChIKey: UHAFYAHMDIGMNP-MGBGTMOVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 737.64, ALogP 5.99, HBA 11, HBD 3, PSA 148.64, QED 0.1
Compound (SMILES): CN1CCN(CC(=O)NCC2(Cc3ccccc3)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: NIIDCEXTVBVQPC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 434.63, ALogP 2.88, HBA 4, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#N)C(=O)[C@H]1C
InChIKey: FZCVUEDVVBMAAE-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.35, ALogP 1.9, HBA 7, HBD 2, PSA 105.38, QED 0.47
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1ccc(OC)c(Cl)c1
InChIKey: KPPWZIPWWJVMLV-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 338.2, ALogP 3.23, HBA 6, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(O)c(O)c2)c1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: BICDLDRIJMXNGC-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-pNA as susbtrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.38, ALogP 4.72, HBA 4, HBD 3, PSA 86.63, QED 0.42
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc2nc[nH]c2c1
InChIKey: OMPWLXOPMAMOCA-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of forskolin-reduced cAMP production incubated for 30 mins by cAMP-Glo assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 346.18, ALogP 3.34, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JORFENHUBPMMNJ-ZLKHBANCSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1937.17
Compound (SMILES): O=C1NC2(CC(C3CCC3)C2)C(=O)N1c1cncc2ccccc12
InChIKey: YKGOQXICHYEMJW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.38, ALogP 3.24, HBA 3, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(N(CCOC(F)F)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cc1
InChIKey: FMYYLNAFSLFKJB-DHIUTWEWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 467.52, ALogP 5.31, HBA 5, HBD 0, PSA 64.55, QED 0.4
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc2cc(C)no2)C(=O)[C@@H]1C
InChIKey: MDEGBBIGDNYMHW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 440.41, ALogP 2.88, HBA 8, HBD 2, PSA 107.62, QED 0.46
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-n2cnc(C)c2)n1
InChIKey: WINLRHIWKMFSFU-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 522.62, ALogP 3.15, HBA 11, HBD 1, PSA 101.93, QED 0.33
Compound (SMILES): O=C(CCCc1ccccc1)NOC(=O)OCc1ccccc1
InChIKey: HCJGHMQOAVFHGV-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.35, ALogP 3.39, HBA 4, HBD 1, PSA 64.63, QED 0.66
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccnc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)c2)CC1
InChIKey: FRUDYEUOYPWKKU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C#CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(CC#N)C(=O)[C@@H]1C
InChIKey: FZCVUEDVVBMAAE-JTQLQIEISA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.35, ALogP 1.9, HBA 7, HBD 2, PSA 105.38, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2cnc3c(-c4cc(OC)cc(OC)c4)ncnc32)cc1
InChIKey: FDYYKFWGYGBXLY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 415.45, ALogP 3.68, HBA 7, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): CN(C)Cc1cccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: HQDFMNJNVUENSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MerTK (unknown origin) incubated for 3 hrs in presence of substrate/ATP by Kinase-Glo assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 655.69, ALogP 6.69, HBA 10, HBD 1, PSA 120.31, QED 0.18
Compound (SMILES): COc1ccc(Cn2c(NCCc3c[nH]c4ccccc34)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: TVGPGZKUAXCCJZ-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at human GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 458.52, ALogP 2.63, HBA 8, HBD 2, PSA 98.87, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Cn2ccc3ncnc(Cl)c32)ccc1F
InChIKey: OLBNRICVVSTPAU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) by ELISA
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 330.75, ALogP 3.4, HBA 4, HBD 1, PSA 59.81, QED 0.59
Compound (SMILES): Cc1cc(OC(F)F)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: XXQQXRDFHFHHSJ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 388.42, ALogP 4.5, HBA 6, HBD 1, PSA 61.08, QED 0.7
Compound (SMILES): O=C1Cc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc2N1
InChIKey: RIJQDVHVIVSTDQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 8.88 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.42, ALogP 3.42, HBA 6, HBD 1, PSA 85.07, QED 0.51
Compound (SMILES): O=C(Nc1ccc2c(c1)C=CS(=O)(=O)O2)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: OKIOUVLKRDSENR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 99.4 nM (pChEMBL 7)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): CN1C(=O)[C@H](Cc2ccccc2)N(C(=O)COc2ccc(Cl)cc2Cl)CCCCOc2ccc(F)cc2CN1C#N
InChIKey: GACCXUQYGGYVOX-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 599.49, ALogP 5.48, HBA 6, HBD 0, PSA 86.11, QED 0.36
Compound (SMILES): Cl.O=C(CCN1CCCCC1)NCC1(Cc2cccc3ccccc23)CCN(Cc2ccccc2)CC1
InChIKey: WOIDFGUEVKUZBC-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 483.7, ALogP 5.66, HBA 3, HBD 1, PSA 35.58, QED 0.43
Compound (SMILES): N#Cc1ccccc1-c1cc(-c2cc(Cl)cc(Cl)c2)c(=O)n(-c2cccnc2)c1
InChIKey: KXGLBZMRWKVPSY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.28, ALogP 5.74, HBA 4, HBD 0, PSA 58.68, QED 0.43
Compound (SMILES): C=CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C2CC2)nn1
InChIKey: OIQDXSNETXYIIJ-QKBZBAIHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 570.69, ALogP 2.75, HBA 7, HBD 3, PSA 143.44, QED 0.3
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2COC2)c(C)c1
InChIKey: AHHWDWSWFAEIPA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 2.37, HBA 7, HBD 1, PSA 70.31, QED 0.79
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2ccccc2)cn1
InChIKey: BBEKTQZNBOIUQG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 598.59, ALogP 6.62, HBA 9, HBD 1, PSA 117.07, QED 0.22
Compound (SMILES): N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc(NC7CN(CCCF)C7)cc6)CC5)CC4)nn3)CC2)cc1Cl
InChIKey: LLXUOOSSWYKIDQ-NZLVZKABSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) transfected in HEK293T cells co-transfected with luciferase reporter gene assessed as inhibition of transcriptional activity incubated for 18 to 20 hrs by luminescence plate reader analysis
Measurement: IC50 = 393.98 nM (pChEMBL 6.409999847412109)
Descriptors: MW 744.36, ALogP 5.62, HBA 10, HBD 2, PSA 112.89, QED 0.23
Compound (SMILES): CN(C)c1nc(-c2cn([C@@H]3[C@@H](O)[C@@H](Sc4cc(Cl)c(F)c(Cl)c4)O[C@H](CO)[C@@H]3O)nn2)cs1
InChIKey: PNFJMGNMXVAGKP-PLLDYVMSSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 536.44, ALogP 2.69, HBA 11, HBD 3, PSA 116.76, QED 0.41
Compound (SMILES): CS(=N)(=O)Cc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1
InChIKey: BDNQQHAGIVJMPQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.47, ALogP 3.1, HBA 8, HBD 3, PSA 118.96, QED 0.6
Compound (SMILES): CNCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: AWKFHHVRTREQTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 367.46, ALogP 4.91, HBA 3, HBD 3, PSA 61.43, QED 0.39
Compound (SMILES): CCC(=O)N(c1c(F)cccc1Cl)C1CCN(CCc2ccccc2)CC1
InChIKey: DATBPZVFIOJDPK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.91, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)NCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@H](COS(=O)(=O)[O-])C(OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ODNRXBNBXBRBAR-GIPONABOSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 2835.64
Compound (SMILES): Cc1ccccc1N1CC(c2nc3ccccc3n2C)CC1=O
InChIKey: PSJKMXCXGCNAGI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of N-terminal his 6 tagged Staphylococcus aureus Fabi (1 to 771 residues) expressed in Escherichia coli BL21 incubated for 30 mins in presence of NADPH by fluorescence based microplate reader analysis
Measurement: IC50 = 2408.8 nM (pChEMBL 5.619999885559082)
Descriptors: MW 305.38, ALogP 3.4, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): Cc1cc(-c2nn([C@@H]3CCCN(C(=O)[C@@H](C)Cl)C3)c3ncnc(C)c23)ccc1Oc1ccc2c(c1)ncn2C
InChIKey: ALSMWKJTQFPHTI-WIYYLYMNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 3889 nM (pChEMBL 5.409999847412109)
Descriptors: MW 544.06, ALogP 5.58, HBA 8, HBD 0, PSA 90.96, QED 0.27
Compound (SMILES): Cc1cccc(-c2nc(NC(=O)[C@@H](N)Cc3ccccc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: ZMPCOKJFHOETEL-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated for 60 mins in presence of ATP by microplate scintillation counter
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 455.55, ALogP 3.73, HBA 8, HBD 2, PSA 111.09, QED 0.4
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)c(C)c(-c3ccnc4[nH]ccc34)n2)c1
InChIKey: RGVCBFLWXVBFNB-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human recombinant CARM1 using biotinylated peptide and [3H]SAM as substrates preincubated for 30 mins followed by [3H]SAM addition by Topcount reader based analysis
Measurement: IC50 = 3.71 nM (pChEMBL 8.430000305175781)
Descriptors: MW 622.77, ALogP 5.88, HBA 9, HBD 6, PSA 149.11, QED 0.04
Compound (SMILES): CC(C)Oc1nc2nc(C34COC(C)(C3)C4)cn2cc1C(=O)Nc1cccn([C@H]2C[C@H]2C)c1=O
InChIKey: PWTPYKWGULDCHU-RSXWNGMKSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated peptide substrate incubated for 3 hrs by microplate reader assay
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 463.54, ALogP 3.33, HBA 8, HBD 1, PSA 99.75, QED 0.6
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)CCN)CC1.Cl.Cl
InChIKey: CMUMLXIBARLAAI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 378.56, ALogP 3.46, HBA 5, HBD 1, PSA 56.95, QED 0.6
Compound (SMILES): Oc1cccc(-c2ccc(Nc3cccc4onc(O)c34)cc2)c1
InChIKey: YQJXZEDYPMNSBG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human TEV fused AKR1C3 expressed in Escherichia coli BL21(DE) codon plus RP cells assessed as reduction in substrate oxidation using S-tetralol as substrate in presence of NADP+
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.33, ALogP 4.65, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIKey: FVPOCGKSCYFCLU-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 68500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 223.66, ALogP 1.47, HBA 4, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2Cc1cccc(Cl)c1
InChIKey: HBDBUHLHHMNOIL-UHFFFAOYSA-N
Target: YTH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96MU7
Assay: Inhibition of GST-tagged YTHDC1 (unknown origin) by HTRF assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 308.17, ALogP 3.22, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): OC1(C#Cc2cc3n(n2)CCCN3c2ccnc(Nc3ccc4c(c3)OCO4)n2)COC1
InChIKey: HOLFOTPWEIUYIB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 432.44, ALogP 1.8, HBA 10, HBD 2, PSA 106.79, QED 0.6
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: YROBLOXLHQVABO-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.48, ALogP 2.18, HBA 9, HBD 3, PSA 123.22, QED 0.45
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc(C5CC5)c4n(-c4ccc(CO)cc4)c3=O)ccc2n1
InChIKey: HFFVLIOYYARBDI-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.47, ALogP 3.64, HBA 6, HBD 2, PSA 88.73, QED 0.47
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4ccccc4)c3c2)COc2ccccc21
InChIKey: YXUKPOXQACMKOS-NRFANRHFSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 411.46, ALogP 3.99, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H](CCCc2ccccc2)NS(=O)(=O)Cc2cccc(C(=O)O)c2)cc1
InChIKey: XGZHWPDIRMIQTG-ZWXJPIIXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to plasmin (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 711.85, ALogP 2.81, HBA 7, HBD 8, PSA 241.41, QED 0.06
Compound (SMILES): Clc1cc(Br)cc2c1OCC=C2c1c[nH]cn1
InChIKey: SDXQXQWTOSQSCX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at alpha2A-adrenoceptor (unknown origin) expressed in CHO-alpha2-AR-PKAcatEGFP cells assessed as intracellular cAMP concentration by measuring PKA translocation after 15 mins incubation by PKA redistribution assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 311.57, ALogP 3.65, HBA 2, HBD 1, PSA 37.91, QED 0.87
Compound (SMILES): OC[C@H]1O[C@H](Sc2cc(Cl)c(F)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3csc(O)n3)nn2)[C@H]1O
InChIKey: GAHICCQTWURYKS-DZQJYWQESA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to human galectin-1 assessed as dissociation constant by fluorescein probe based fluorescence polarization assay
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.37, ALogP 2.33, HBA 11, HBD 4, PSA 133.75, QED 0.38
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)cc3)nc12
InChIKey: KWOPWRFTBIKYGA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) in presence of DNA and substrate by chemiluminescent assay
Measurement: IC50 = 54.11 nM (pChEMBL 7.269999980926514)
Descriptors: MW 443.46, ALogP 2.52, HBA 5, HBD 2, PSA 125.53, QED 0.5
Compound (SMILES): CSc1ccc(NC(=O)Nc2ccc3c(c2)C(=O)N(CCCN)[C@H](c2ccc(C#N)cc2)C3)cc1
InChIKey: NXVCYSRQNARCQL-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.61, ALogP 5.01, HBA 5, HBD 3, PSA 111.25, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: GOYBJUZNUGISIW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 487.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 462.56, ALogP 3.11, HBA 8, HBD 2, PSA 118.19, QED 0.48
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3ccccn3)n2C)c(F)c1
InChIKey: RIIQFVRUIKYJNE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in CHO cells by cAMP assay
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 502.42, ALogP 4.38, HBA 7, HBD 1, PSA 87.38, QED 0.38
Compound (SMILES): Cc1ccc(Nc2cncc(-c3ccc(C(=O)O)c(O)c3)c2)cc1F
InChIKey: LNVAVGRGAQWAIG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate measured for 10 mins by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.34, ALogP 4.34, HBA 4, HBD 3, PSA 82.45, QED 0.66
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Br)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: KDVRJGVIOABRPY-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 373.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 658.58, ALogP 1.46, HBA 8, HBD 6, PSA 191.16, QED 0.19
Compound (SMILES): Cc1cc(-c2nc(Cl)cn2C[C@@H]2CCCOC2)cn(C)c1=O
InChIKey: SEFRGMQIASRIPQ-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 321.81, ALogP 2.64, HBA 5, HBD 0, PSA 49.05, QED 0.87
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(CCc3ccccc3)nn2)cc1F
InChIKey: VNZKPDYYTQYCSR-YFUYRHFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 95.07 nM (pChEMBL 7.019999980926514)
Descriptors: MW 354.4, ALogP 3.44, HBA 4, HBD 1, PSA 42.74, QED 0.71
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2cnn(-c3cc[nH]n3)c2n1
InChIKey: GFPADOXPUVWONC-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of human ATR/ATRIP using GST-tagged p53 as substrate in presence of 3 uM ATP by AlphaScreen assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 402.48, ALogP 1.4, HBA 8, HBD 1, PSA 106, QED 0.7
Compound (SMILES): COc1cc(F)c(-c2ccc(C(=O)O)cc2)cc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: DNKFCZLYAKAPJF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.55, ALogP 6, HBA 6, HBD 3, PSA 138.87, QED 0.21
Compound (SMILES): CNCCN(C)Cc1ccccc1OC1CCC(C2CCCCC2)CC1.Cl.Cl
InChIKey: ZPBKZKHZRWKKAR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.57, ALogP 4.86, HBA 3, HBD 1, PSA 24.5, QED 0.72
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCCN3CCCC3)c(C)c1C2=O
InChIKey: MNDSPVKXRQYALC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 582.55 nM (pChEMBL 6.239999771118164)
Descriptors: MW 371.39, ALogP 1.88, HBA 7, HBD 1, PSA 105.65, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc2ccc(O)cc2s1
InChIKey: ZXHVVLGOJOGEAW-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 insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 302.33, ALogP 3.07, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): N#Cc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: LNOXBKIKMIKTAC-WUXMJOGZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 277.28, ALogP 2.79, HBA 4, HBD 2, PSA 81.32, QED 0.79
Compound (SMILES): Cc1cccc(C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: FSSNTJNKULOUEM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 9.19 nM (pChEMBL 8.039999961853027)
Descriptors: MW 402.54, ALogP 5.25, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): CNc1nccc(N2CCCn3nc(C#CC(C)(O)c4nccs4)cc32)n1
InChIKey: QDQROCJHKYHOPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 381.47, ALogP 1.97, HBA 9, HBD 2, PSA 91.99, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2CCC1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIKey: YMPNRTKRDDFWKJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 570.51, ALogP 5.35, HBA 7, HBD 2, PSA 122.79, QED 0.28
Compound (SMILES): COc1cnc(Nc2ccnn2C)nc1-c1csc(C(=O)NCc2ccc(F)c(Cl)c2)c1
InChIKey: KLARTMKFRQTEQW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 472.93, ALogP 4.41, HBA 8, HBD 2, PSA 93.96, QED 0.41
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O)C1CCCC1
InChIKey: SNIHWBIJFIQSQZ-MFFXJGOBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 699.71, ALogP -4.08, HBA 11, HBD 10, PSA 329.59, QED 0.05
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(/C=C/C(=O)NCCCCCCCCN)cc3)nc3ccccc3c2[nH]1
InChIKey: NHNKEXLAMUNCKG-ZBJSNUHESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 554.78, ALogP 7.97, HBA 5, HBD 4, PSA 108.72, QED 0.08
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2ccccc2Br)CC1=O
InChIKey: VBBJZBNPWSOFOE-KAMYIIQDSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 365.27, ALogP 2.5, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC(C)n1cc(-c2cnc(N)c(-c3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5C(C)C)cc3F)c2)cn1
InChIKey: CAYUKCQISCJQTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA analysis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 591.67, ALogP 7.75, HBA 8, HBD 2, PSA 103.65, QED 0.2
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@@H]1C[C@@H](NC(=O)c2c[nH]nn2)CN1C(=O)c1c[nH]nn1)C(=O)O
InChIKey: UTYJAKOGPXEWEC-ZHAHWJHGSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Displacement of [177Lu]LU-PSMA-617 from human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.4, ALogP -3.36, HBA 9, HBD 6, PSA 228.05, QED 0.23
Compound (SMILES): CC(=O)NOC(=O)OCc1ccccc1
InChIKey: LDRABVDEQUAJNH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 209.2, ALogP 1.39, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)CCC3CC3)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1
InChIKey: SCAJMLPNGMETQW-QFIPXVFZSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.71, ALogP 5.5, HBA 8, HBD 3, PSA 118.13, QED 0.23