lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccsc1S(=O)(=O)NC(=O)Nc1c(-c2ccc([N+](=O)[O-])cc2)ccc2c1CCC2
InChIKey: AXSFWAIJIVIOKP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.53, ALogP 4.63, HBA 6, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): O=C(O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIKey: GHZRQYVOINPTBL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based assay
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 289.38, ALogP 1.55, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): CCC(C(=O)Nc1ccccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: NMRKTOGTCSDEDK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells using DabcylKNSTLQSGLRKE-Edan as substrate preincubated for 60 mins followed by substrate addition and measured after 20 mins by FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.54, ALogP 5.71, HBA 5, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): COc1cc(-c2cc(-c3cccc(C#N)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: SLOJDPMAFCYKBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.193 nM (pChEMBL 9.710000038146973)
Descriptors: MW 452.44, ALogP 4.44, HBA 5, HBD 1, PSA 92.24, QED 0.63
Compound (SMILES): COc1cc(F)c(-c2cc(Nc3ccnc(N)c3)cnn2)cc1Cl
InChIKey: MJSUIEVNPSMAKM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki > 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.77, ALogP 3.67, HBA 6, HBD 2, PSA 85.95, QED 0.75
Compound (SMILES): COc1cc(Nc2ncc(-c3cnco3)c(-c3cnc(N4CC[C@H](O)C4)s3)n2)ccc1N1CCN(C)CC1
InChIKey: QUNSHUQKFQCVOS-SFHVURJKSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 534.65, ALogP 3.33, HBA 12, HBD 2, PSA 115.91, QED 0.36
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc(C)c(C(=O)NC3(c4cccc5ccccc45)CC3)c2)c1
InChIKey: CWYWJMKGNZACLY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.55, ALogP 6.27, HBA 3, HBD 3, PSA 70.23, QED 0.32
Compound (SMILES): CCOC(=O)Cn1cnc2c(OCc3cccc(OC)c3)nc(N)nc21
InChIKey: RHEZWMNZOOLNHL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 21748 nM (pChEMBL 4.659999847412109)
Descriptors: MW 357.37, ALogP 1.56, HBA 9, HBD 1, PSA 114.38, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C#N)cc(C#N)c5)ncc34)cc2)CC1
InChIKey: PZIGSEUPSFVHEK-QVYRIUEQSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 546.68, ALogP 4.81, HBA 9, HBD 2, PSA 117.03, QED 0.35
Compound (SMILES): CCn1cc(C)c2c([C@@H](N)c3ccc(C(F)(F)F)nc3)n(C)nc2c1=O
InChIKey: OTAZRBFTGFRCJI-ZDUSSCGKSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 365.36, ALogP 2.53, HBA 6, HBD 1, PSA 78.73, QED 0.77
Compound (SMILES): O=C1N=C(NC2CC(F)(F)C2)c2ccc(C(F)(F)F)cc2C12CCc1ncccc12
InChIKey: KSYMPVSHDUNULH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.37, ALogP 4.01, HBA 3, HBD 1, PSA 54.35, QED 0.71
Compound (SMILES): O=c1[nH]c2cc(CCN(CCc3ccccc3)CC3CCC3)ccc2o1
InChIKey: UXJLVFXRHMBDFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 49.24, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET Y791F mutant by biochemical kinase binding assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc2[nH]ccc12
InChIKey: HGOOWVORPXPYTC-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.81, ALogP 3.63, HBA 3, HBD 3, PSA 99.26, QED 0.66
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: QPGKZQJWYRRBQF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus laevis stage VI oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 432.34, ALogP 3.82, HBA 5, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): O=C(NCc1ncccn1)c1coc(-c2ccc(OC(F)F)c(OCC3CC3)c2)n1
InChIKey: GXMVHPHZEYVPFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full-length PDE4D2 (unknown origin) using FAM-cAMP as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by fluorescence polarization based IMAP assay
Measurement: IC50 = 18.24 nM (pChEMBL 7.739999771118164)
Descriptors: MW 416.38, ALogP 3.45, HBA 7, HBD 1, PSA 99.37, QED 0.57
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(F)c2)n1
InChIKey: ZYLZBHDYJSCMEP-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 327.36, ALogP 2.58, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cn(CC(F)(F)F)c1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: YHWVKALIVWYGPJ-MUUNZHRXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 530.51, ALogP 4.71, HBA 5, HBD 2, PSA 93.09, QED 0.4
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cc(F)cc(F)c3)no2)cc1O
InChIKey: CJTPTPNTNZEEHN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 4594 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.29, ALogP 2.2, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccc(Cl)cc12
InChIKey: MKXQNQHOZCHKLP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 462.87, ALogP 3.2, HBA 8, HBD 1, PSA 128.74, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIKey: JTRMEBPUETYNMR-RSIWCRKSSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 498.67, ALogP 6.2, HBA 4, HBD 1, PSA 87.03, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: PBUHNNBHYTWVMR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.64, ALogP 4.47, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): CC(O)(C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1)c1nccs1
InChIKey: KMBVVCMFFLUFPJ-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 361.43, ALogP 2.92, HBA 6, HBD 3, PSA 100.71, QED 0.48
Compound (SMILES): COc1ccc(COc2ccc(N)c(NC(C)=O)n2)cc1
InChIKey: IIZSYYYXRTYCCX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 13550 nM (pChEMBL 4.869999885559082)
Descriptors: MW 287.32, ALogP 2.21, HBA 5, HBD 2, PSA 86.47, QED 0.88
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2Cl)c(=O)[nH]1
InChIKey: BJAUZBHLYBAGGA-VIFPVBQESA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of C-terminal his6-tagged human MTHFD1 (1 to 301 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NADP+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 467.83, ALogP 0.28, HBA 8, HBD 8, PSA 242.62, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: FKIZMIMYBLYIQI-PVIMNMCBSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 774.01, ALogP 6.74, HBA 10, HBD 3, PSA 175.43, QED 0.03
Compound (SMILES): O=c1[nH]c2c(c(=O)n1Cc1ccc(C(F)(F)F)cc1)CN(Cc1cccc(Cl)c1)CC2
InChIKey: DXDLDNGFDOIRCG-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP using FITC-casein as substrate assessed as increase in proteolytic activity preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 449.86, ALogP 3.82, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3c(F)cccc3F)cs2)c1
InChIKey: BWPHSOKRFQZNET-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 408.45, ALogP 4.32, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): O=c1c(-c2ccc3nncn3c2)nc2ccc(C3CC3)cc2n1-c1ccc(OC(F)F)cc1
InChIKey: LJWMOIZNMMIJRW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 103.3 nM (pChEMBL 6.989999771118164)
Descriptors: MW 445.43, ALogP 4.57, HBA 7, HBD 0, PSA 74.31, QED 0.4
Compound (SMILES): COc1ccc(CNC(=S)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1
InChIKey: KLVHJWJRIHQTNL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 456.53, ALogP 5.65, HBA 6, HBD 2, PSA 85.35, QED 0.32
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)[nH]c(=O)n5C(C)C(=O)N4)CC2)c(C)n1
InChIKey: RTLSIHDCWGNVLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 449.52, ALogP 1.23, HBA 7, HBD 3, PSA 115.36, QED 0.55
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)Nc1n[nH]c2cc(Br)ccc12
InChIKey: AKLFNVWECAMNAU-IEIRFRATSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 526.48, ALogP 4.41, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): CCNC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C(C)(C)C(=O)C(C#N)=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BRDJUWDVQJTWHG-HATCYVNFSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.6, ALogP 4.39, HBA 4, HBD 1, PSA 87.03, QED 0.71
Compound (SMILES): C[C@@H](c1ccncc1F)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: UPIKHXKUFJZQJZ-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 303.28, ALogP 1.96, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OC2CN(C(C)=O)C2)c(CO)c1
InChIKey: FZNMGHKIJIEVJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 472.61, ALogP 3.27, HBA 5, HBD 1, PSA 87.15, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c1
InChIKey: AMBOYLXXROQMET-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type Bcr-Abl (unknown origin) in presence of ATP
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 496.01, ALogP 4.54, HBA 8, HBD 1, PSA 82.88, QED 0.43
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: PWAIZIGKJOMABR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.54, ALogP 4.64, HBA 6, HBD 2, PSA 88.51, QED 0.38
Compound (SMILES): O=C(O)CCCCN(c1cccc(F)c1)c1ccnc2ccc(C(F)(F)F)cc12
InChIKey: KYIUVAJCYUJMKR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.38, ALogP 5.79, HBA 3, HBD 1, PSA 53.43, QED 0.4
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1cccs1
InChIKey: AAJUGVUHEUDQFW-LRSOKBAUSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) 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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 528.61, ALogP 6.07, HBA 4, HBD 4, PSA 103.09, QED 0.23
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: HADAYYBCRULGHS-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 461.53, ALogP 1.72, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): C#CC[C@H]1C(=O)N(Cc2cccc3ccccc23)C[C@@H]2N(C(=O)NCCCC(F)(F)F)CCC(=O)N21
InChIKey: JTZKLDQAQTVWRA-FCHUYYIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Agonist activity at Staphylococcus aureus ClpP extracted from Escherichia coli BL21 (DE3) cells using alpha-casein as substrate assessed as substrate hydrolysis preincubated for 15 mins followed by substrate addition and measured after 2 hrs by SDS-PAGE analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 500.52, ALogP 3.49, HBA 3, HBD 1, PSA 72.96, QED 0.49
Compound (SMILES): CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnco4)c(N[C@@H](CO)c4ccccc4)n3)cc21
InChIKey: RVSSNRBUPQUIEG-IBGZPJMESA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 458.48, ALogP 3.82, HBA 10, HBD 3, PSA 135.29, QED 0.35
Compound (SMILES): COc1ccc(/C=C/C(=O)/C=C/c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: OPULWCNRZXFPRA-SXFWLWNESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA I assessed as inhibition constant incubated for 15 mins by stopped-flow CO2-hydrase assay method
Measurement: Ki = 191.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.46, ALogP 2.66, HBA 6, HBD 1, PSA 104.92, QED 0.68
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3oncc3c2)n1
InChIKey: ADPJVKOQRCVUKG-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.41, ALogP 5.31, HBA 7, HBD 1, PSA 96.86, QED 0.47
Compound (SMILES): CCCCCC(=O)OC[C@]1(C)C=C(C=O)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@H]3[C@](C(=O)O)(CC[C@@H](C)[C@@]3(C)O)CC[C@]21C
InChIKey: JJEZBYYXSAOLCW-WCWFTAODSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 582.82, ALogP 7.29, HBA 5, HBD 2, PSA 100.9, QED 0.13
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1nnc(C)o1
InChIKey: BIXQNBSJUQXNEO-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR de119/T790M/C797S mutant (694 to 1022 residues)(unknown origin) using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.57, ALogP 3.39, HBA 12, HBD 2, PSA 153.61, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1c[nH]c2ccc(C#CCO)cc12
InChIKey: OYNKZWICPVRBGK-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.33, ALogP 3.48, HBA 4, HBD 4, PSA 95.61, QED 0.51
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2N1
InChIKey: OGFKVEAPWCKDKO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.43, ALogP 3.52, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): Cc1cc(OCCc2cc(O)cc(OCC3CCCCO3)n2)ccc1Cl
InChIKey: WZXJCWFDQCPVDI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.87, ALogP 4.32, HBA 5, HBD 1, PSA 60.81, QED 0.78
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2Cl)CC1)c1cnc2ncccn12
InChIKey: BZWHHTOYFUMHOV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 437.88, ALogP 1.71, HBA 7, HBD 0, PSA 87.88, QED 0.56
Compound (SMILES): O=c1c(OCc2ccc(F)nc2)coc2ccccc12
InChIKey: JOJKTGLDLVOFEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(Cc3ccc4[nH]ncc4c3)nn2)cc1F
InChIKey: ZEWNKRISYMHPPE-VASSOYJASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 11.53 nM (pChEMBL 7.940000057220459)
Descriptors: MW 380.4, ALogP 3.13, HBA 5, HBD 2, PSA 71.42, QED 0.54
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccn(C)n2)cc(-c2ccn(C)n2)c1
InChIKey: YPLVRLXLACLQPL-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 486.62, ALogP 4.23, HBA 7, HBD 1, PSA 77.21, QED 0.38
Compound (SMILES): CN1CCCC[C@H]1c1ccc2c(-c3cnc(N)c(C(F)(F)F)c3)ncn2c1
InChIKey: AMNFNQRDXVSTMZ-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch-clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.4, ALogP 4.15, HBA 5, HBD 1, PSA 59.45, QED 0.73
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: OKBVGXVXWAACKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 972.2, ALogP 5.98, HBA 14, HBD 2, PSA 184.68, QED 0.05
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(C=O)cc2)CC(C)O1
InChIKey: GZGHFFPTXVUCPP-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of human full length 14-3-3beta expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.35, ALogP 1.3, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC(=O)NCCCC(=O)N1)C(=O)c1nc2ccccc2s1
InChIKey: NPKQZLXJOJGQLT-VABKMULXSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.76, ALogP 1.13, HBA 8, HBD 7, PSA 208.26, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(F)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: LGLSVLWWKDLXCE-BYSZYJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.49, ALogP 3.3, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIKey: JLCNNUYXZWOJIW-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 327.63, ALogP 5.06, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Oc1ccc(NC(=S)c2ccccc2)cc1O
InChIKey: PBXDRQZQDUEKRE-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 245.3, ALogP 2.89, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)c3cnc4ccccn34)CC2)cc1
InChIKey: QJWJALQPQYVBOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.49, ALogP 1.83, HBA 6, HBD 0, PSA 74.99, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: GWELAZXIMBCEQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 545.62, ALogP 2.34, HBA 7, HBD 3, PSA 137.97, QED 0.41
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cc(-c4ccncc4)ccc3s2)c1
InChIKey: YMPINDLNDLCCRV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 4.9, HBA 4, HBD 1, PSA 51.22, QED 0.54
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(Cl)c2)sc1C(=O)O
InChIKey: RBTVKEUFIUSNRY-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 323.8, ALogP 4.26, HBA 4, HBD 1, PSA 59.42, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2cccc(F)c2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: CAMOREIWFUVEEG-ZQKOLMFOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1737.98
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@@H](NS(N)(=O)=O)CC3)ncnc12
InChIKey: GYCXJZXYEGYLBQ-PHIMTYICSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 351.43, ALogP 1.15, HBA 6, HBD 3, PSA 119.23, QED 0.74
Compound (SMILES): CCOc1ccc(/C=C/c2cccc(C(N)=O)c2)cc1OC
InChIKey: OMXLJEGKRPOQHM-BQYQJAHWSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 using DCPIP and EPR as substrate measured over 1 min in presence of FAD by spectrophotometric analysis
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 297.35, ALogP 3.36, HBA 3, HBD 1, PSA 61.55, QED 0.83
Compound (SMILES): Oc1ccc(-c2cnc3cnc(-c4ccc(O)cc4)nc3c2)cc1
InChIKey: GWCVRANLHIGQFF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) extracted from Escherichia coli BL21 (DE3) cells measured for 60 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.33, ALogP 3.77, HBA 5, HBD 2, PSA 79.13, QED 0.59
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccoc1
InChIKey: HHICSWRYIIPUMK-GEWRUKCFSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) 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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 512.54, ALogP 5.6, HBA 4, HBD 4, PSA 116.23, QED 0.25
Compound (SMILES): COc1cc(Nc2ncc(-c3cncs3)c(-c3cnc(N4CC(O)C4)s3)n2)ccc1N1CCN(C)CC1
InChIKey: OOHRQKXVVHRNPJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 536.69, ALogP 3.41, HBA 12, HBD 2, PSA 102.77, QED 0.37
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GYFJJGMNZSAIFC-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 97800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 480.33, ALogP 4.98, HBA 5, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)CC(=O)N3C[C@H](O)CN2CCc3ccccc3C2)CC1
InChIKey: GHQDQUVZNCZDTJ-RUZDIDTESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 2.42, HBA 5, HBD 2, PSA 76.12, QED 0.69
Compound (SMILES): COc1ccc2nc(Nc3ccc(N4CCNCC4)cc3)cc(C(F)(F)F)c2c1
InChIKey: YPRJUJICYVOQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 (unknown origin)
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.42, ALogP 4.42, HBA 5, HBD 2, PSA 49.42, QED 0.68
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3ccnc4ccccc34)n2)cc1
InChIKey: LXSOZPVNOUZDRI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using fluorscein-polyGT and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 209.34 nM (pChEMBL 6.679999828338623)
Descriptors: MW 439.4, ALogP 4.94, HBA 6, HBD 2, PSA 89.03, QED 0.46
Compound (SMILES): Cn1cc(O[C@H]2C[C@@H](Cc3ccc4nc[nH]c4c3)N(CC3CCC3)C2)cn1
InChIKey: RDTDGKQMKMQKDS-MSOLQXFVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 365.48, ALogP 3.16, HBA 5, HBD 1, PSA 58.97, QED 0.73
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCN(C)CCC3)nc2cc1OCCCN1CCCCC1
InChIKey: BGXBTHAEAXCBDK-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 581.81, ALogP 3.87, HBA 9, HBD 0, PSA 77.51, QED 0.41
Compound (SMILES): Nc1nc(OCc2cc(F)ccc2Br)c2nc[nH]c2n1
InChIKey: GHBWXMIBLBVAJU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 1646.9 nM (pChEMBL 5.78000020980835)
Descriptors: MW 338.14, ALogP 2.42, HBA 5, HBD 2, PSA 89.71, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2ccc(OCC(=O)NCCCO)cc2)c(/C=N/OCc2ccc(Cl)cc2)c(OC)c1
InChIKey: LIZRYQAKUCCMKN-VOFZZDKNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 128.44 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.03, ALogP 4.96, HBA 7, HBD 2, PSA 98.61, QED 0.13
Compound (SMILES): O=C(NCC1CC1)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: XHIVGVSDALQRSS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 > 10 nM (pChEMBL 8)
Descriptors: MW 533.46, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.24
Compound (SMILES): Oc1ccc(Nc2nc(N3CCCNCC3)c3ccccc3n2)cc1
InChIKey: LOJSRVYNXZZYFS-UHFFFAOYSA-N
Target: Son of sevenless homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07890
Assay: Binding affinity to N-terminal GST tagged SOS2 (562 to 1047 residues) (unknown origin) extracted from Escherichia coli strain BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 335.41, ALogP 2.88, HBA 6, HBD 3, PSA 73.31, QED 0.64
Compound (SMILES): O=C(Nc1ccc(SCc2nc3cc(C(F)(F)F)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: WOQKFYNIFCJVBT-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-beta induced PGE2 release preincubated for 15 mins followed by PGH2 addition and measured after 15 min by RP-HPLC analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 461.9, ALogP 6.78, HBA 3, HBD 2, PSA 57.78, QED 0.32
Compound (SMILES): COCn1cc(-n2nc(C(=O)Nc3ccccc3C(=O)O)c3c2C(=O)N(Cc2ccccc2)CC3)cn1
InChIKey: RFBSILXLKLCCBN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC16:0 as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 500.52, ALogP 2.82, HBA 8, HBD 2, PSA 131.58, QED 0.38
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NIMFBOPRPSABMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of human SIK1 (02 to 131) assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 431.42, ALogP 3.3, HBA 6, HBD 1, PSA 86.27, QED 0.69
Compound (SMILES): COc1ccc([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc1OC
InChIKey: KFFCKOBAHMGTMW-AJBQBZEWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant His-tagged LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 534.56, ALogP 0.97, HBA 11, HBD 4, PSA 145.53, QED 0.38
Compound (SMILES): CCN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)c3c(c2c1)COC3
InChIKey: IFXDRCBDKHSVIN-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 416.4, ALogP 3.92, HBA 5, HBD 1, PSA 81.34, QED 0.7
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1OC
InChIKey: ROMVMRGCUBWNOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A 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 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1OC
InChIKey: QJOQOFARMKEHDZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant 6xHis-tagged DYRK1A catalytic domain (1 to 502 residues) extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by Bradford's reagent based analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 348.38, ALogP 5.05, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): CN1CN(C[C@H]2CCCO2)C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn21
InChIKey: SCFNZHRMMOKPEE-CQSZACIVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 448.43, ALogP 0.92, HBA 7, HBD 2, PSA 104.11, QED 0.71
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: FZTODPPHGNNGPG-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 425.3, ALogP 5.97, HBA 4, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCNCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: WSELVDKEQJIZGL-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 567.78, ALogP 3.53, HBA 9, HBD 1, PSA 86.3, QED 0.46
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of human NOX1 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(N2CCCCC2)n1
InChIKey: HLXNYGYZEGHRQP-SNVBAGLBSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 332.37, ALogP 3.04, HBA 6, HBD 2, PSA 65.97, QED 0.86
Compound (SMILES): Cc1cncn1CCCNc1ccccc1-c1cccc2ccccc12
InChIKey: BOPPKSGDVACRQF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 341.46, ALogP 5.51, HBA 3, HBD 1, PSA 29.85, QED 0.47
Compound (SMILES): CNc1ncc2c(/C=C/C(=O)N3CCC4(CC3)OCCO4)nn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: XRQCOEHJXKTGBY-AATRIKPKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AuroraA (unknown origin)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 502.5, ALogP 3.31, HBA 8, HBD 1, PSA 94.4, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): CN1CCOc2ccc3ncn(c3c2)-c2ccc3cccc(c3n2)N2CCC1CC2
InChIKey: FGVASGSSXFGROS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.5, ALogP 3.87, HBA 6, HBD 0, PSA 46.42, QED 0.45