lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1
InChIKey: MTXBKGYSSGCFSJ-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63001
Assay: Inhibition of Rac1 activation in mouse NIH/3T3 cells lysates pre-incubated for 1 hr before addition of Rac activator stimulation by immunoblot analysis based pull-down assay relative to control
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 442.56, ALogP 4.54, HBA 5, HBD 2, PSA 84.5, QED 0.5
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CN(C(C)=O)C4)c4ncnc(N)c34)ccc2c1
InChIKey: YEVFGVGSJHZJGK-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.49, ALogP 3.11, HBA 7, HBD 1, PSA 99.16, QED 0.54
Compound (SMILES): COc1ccc(-n2ncc3cnc(Nc4cc(OC)c(OC)c(OCCCN5CCN(C)CC5)c4)nc32)cc1
InChIKey: PVQUVXVUIZZLMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 533.63, ALogP 3.6, HBA 11, HBD 1, PSA 99.03, QED 0.29
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: SJFAHLSVYKAYEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 449.46, ALogP 4.24, HBA 6, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC(C(=O)c2ccccc2)CC1
InChIKey: AOQWGIPHWGFCHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 440.5, ALogP 4.31, HBA 6, HBD 1, PSA 95.32, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21NC(=O)N(CC(=O)N2Cc3cc(F)ccc3OC[C@H]2C2CC2)C1=O
InChIKey: SZDFQTQSZKMHLZ-KDYSTLNUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 521.55, ALogP 2.47, HBA 5, HBD 3, PSA 120.08, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2CCc3ncsc3CC2)CC1
InChIKey: ALPOWWDAVMFBEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.59, ALogP 3.15, HBA 6, HBD 0, PSA 31.84, QED 0.67
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: XBJOUPFIBJIIBB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 370.37, ALogP 4.46, HBA 5, HBD 1, PSA 98.02, QED 0.42
Compound (SMILES): O=S(=O)(CCCc1ccccc1)Nc1cccc2cccnc12
InChIKey: APZZKINGXHIXCI-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 326.42, ALogP 3.61, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): COc1cc2ncnc(C3CCN(C(=O)c4ccc(OCCO)cc4)CC3)c2cc1OC
InChIKey: OFWMJTJIACLWHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 437.5, ALogP 3.04, HBA 7, HBD 1, PSA 94.01, QED 0.61
Compound (SMILES): Cc1cc(-c2ccccc2)n(C(=O)C(C(=O)n2nc(C)cc2-c2ccccc2)N2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: SETSXTRBUALZTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in oxidized TMPD using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by colorimetric assay
Measurement: IC50 = 11810 nM (pChEMBL 4.929999828338623)
Descriptors: MW 565.61, ALogP 4.22, HBA 9, HBD 0, PSA 124.23, QED 0.29
Compound (SMILES): CCCCC[C@@H](O)c1nc(-c2ccccc2)oc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC(C)C
InChIKey: BZWOOSQQQLYBJF-WJQFMQRSSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 459.58, ALogP 4.81, HBA 7, HBD 3, PSA 113.02, QED 0.27
Compound (SMILES): N#Cc1c(N)nc(SCCO)c(C#N)c1-c1cccs1
InChIKey: YXXOKHAOVKOYHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inverse agonist activity at human A1AR expressed in CHO cells assessed as increase in forskolin-stimulated cAMP production by alphascreen assay
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 302.38, ALogP 2.22, HBA 7, HBD 2, PSA 106.72, QED 0.84
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1
InChIKey: QWXHKSUKYLNUDE-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 511.58, ALogP 7.31, HBA 4, HBD 1, PSA 75.43, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: CJNNWIRXZGBTCM-WFXPBXDESA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1767.07
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: CDDDUJJUBOJSAA-FNXYCUKXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 1823.09
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(C)CC4)cc3)C2)cc1OC
InChIKey: WQEXQLNOSVQQKJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.53, ALogP 3.15, HBA 6, HBD 0, PSA 57.61, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3cnc(C(F)(F)F)nc3)c1=O)COC2
InChIKey: FPKACAVIKVEJOZ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 414.3, ALogP 0.26, HBA 8, HBD 3, PSA 143.64, QED 0.63
Compound (SMILES): O=c1c(-c2ccc3ncccc3c2)c(Nc2ccccn2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: YJYCZJKIOJGTKZ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.57, ALogP 6.71, HBA 6, HBD 2, PSA 87.97, QED 0.27
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Oc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)cc1
InChIKey: TTZPZPZPOMROKC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant MBP-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 440.53, ALogP 2.11, HBA 7, HBD 0, PSA 93.95, QED 0.72
Compound (SMILES): CCc1ccccc1Nc1nc(-c2sc(-c3ccccc3)nc2C)cs1
InChIKey: LUNBRGQUEKUTRC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHOK1 cells coexpressing Galpha15 assessed as increase in intracellular calcium flux in presence of mu opioid receptor antagonist naloxone and incubated for 1 hr measured for 90 secs at 1.5 sec interval by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.54, ALogP 6.55, HBA 5, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc(-c4cn([C@H]5CN6CCC5CC6)nn4)c3)cc2)CC1
InChIKey: ULYNFWUAYWZWOI-MHZLTWQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in Wistar rat brain membrane incubated for 3 hrs by gamma counting analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.61, ALogP 3.63, HBA 6, HBD 0, PSA 40.43, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(CO)cc1
InChIKey: VMQKNCAJUWPQRV-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 335.41, ALogP 3.07, HBA 4, HBD 2, PSA 67.15, QED 0.75
Compound (SMILES): COc1ccc(-c2c(Nc3ccncn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: MLDMCWIFMSIJRG-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 490.57, ALogP 5.86, HBA 7, HBD 2, PSA 97.2, QED 0.31
Compound (SMILES): CCCNc1nc2scnn2c(=O)c1[N+](=O)[O-]
InChIKey: XUSYQAPGDXMVKG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human serum assessed as decrease in p-nitroaniline formation using Gly-Pro-p-nitroanilide as substrate preincubated for 5 mins followed by incubation with substrate for 15 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.26, ALogP 0.88, HBA 8, HBD 1, PSA 102.43, QED 0.64
Compound (SMILES): N#Cc1cc(Cl)ccc1/C(=C(\c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cncs2)cc1)C1CCC1
InChIKey: SVWUPELLJQEFQH-PEACJXIOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 523.06, ALogP 8.19, HBA 4, HBD 1, PSA 73.98, QED 0.2
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1C#CCN1CCCC1
InChIKey: SJRUKFZRLQHAEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.68, ALogP 2.73, HBA 8, HBD 1, PSA 60, QED 0.64
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(Cl)ccc(NS(=O)(=O)c5cccc(Cl)c5)c4Cl)nn3)cc12
InChIKey: CUEAPAGGOWQGBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 550.82, ALogP 4.98, HBA 8, HBD 2, PSA 127.68, QED 0.31
Compound (SMILES): NC(=S)c1cccc(-c2cn(CCC(F)F)c3cc(CNC(=O)C(F)(F)F)ccc23)c1
InChIKey: YCNLIPKXQFOJCJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 455.45, ALogP 4.78, HBA 3, HBD 2, PSA 60.05, QED 0.4
Compound (SMILES): C#CCN(C)Cc1ccccc1Br
InChIKey: RAQPZRZYBLVXPM-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P32322
Assay: Inhibition of 6x-His-tagged and SUMO tagged human PYCR1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in NADH oxidation incubated for 1 hr
Measurement: IC50 = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 238.13, ALogP 2.51, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(-c2ccccc2)c1
InChIKey: NKHHGGBZOWRTLG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.48, ALogP 4.13, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): Nc1ncc(-c2ccc(C3(O)CCOCC3)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: PVLQBIYYDIDGAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 416.48, ALogP 2.68, HBA 6, HBD 3, PSA 110.36, QED 0.61
Compound (SMILES): C[C@@H](O)CNC(=O)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(C)c2c1
InChIKey: OBAMRHUJXXGMAF-QGZVFWFLSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 415.49, ALogP 2.97, HBA 5, HBD 3, PSA 87.38, QED 0.45
Compound (SMILES): COc1cc(O)ccc1-c1nnc(-c2ccc(-c3nnc(-c4ccccc4C)s3)cc2)o1
InChIKey: JIDXOACMURADIF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase pre-incubated for 30 mins before p-nitrophenyl-beta-D-glucuronide substrate addition by spectrophotometry
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 442.5, ALogP 5.61, HBA 8, HBD 1, PSA 94.16, QED 0.38
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C)cnc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: JOSREYSUAGVAIK-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.48, ALogP 3.71, HBA 7, HBD 1, PSA 81.51, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C(=O)C2CC2)C1
InChIKey: ZIAFETKDIKWBDB-AWEZNQCLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP by caliper mobility shift assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 391.43, ALogP 2.59, HBA 7, HBD 1, PSA 95.5, QED 0.74
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)C4CCCOC4=O)cc3)n2C)c(Cl)c1Cl
InChIKey: QSADISQYAQUJEU-QMRFKDRMSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.44, ALogP 4.76, HBA 6, HBD 1, PSA 94.47, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1nnn(CCOc2ccc(F)cc2)c1C(F)(F)F)c1ccc(C(=O)O)cc1
InChIKey: LHBPADIQOUHYME-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 expressed in CHO cells coexpressing G16-alpha assessed as intracellular calcium flux preincubated for 15 mins followed by addition of PGE2 by calcium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.39, ALogP 3.7, HBA 6, HBD 2, PSA 106.34, QED 0.49
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CO)c(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: TZXLHIKQCPAUAA-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 405.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 603.65, ALogP 0.37, HBA 10, HBD 4, PSA 204.94, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3cc(=O)[nH]c(=O)n3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIKey: GBVVDXCBLDIBFG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 675.75, ALogP 2.27, HBA 11, HBD 1, PSA 168.81, QED 0.24
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CSCc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: AEXFLZKBUQFSQZ-VBOOUTDYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.78, ALogP 4.33, HBA 5, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccccc2)n1
InChIKey: PZKMOUCYLCOUGF-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.45, ALogP 2.42, HBA 9, HBD 0, PSA 93.17, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Oc1ccc(Cn2ccnc2)c2cccnc12
InChIKey: GBHRZQDNOKVUAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 325.37, ALogP 3.79, HBA 6, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): Cc1ccc2c(C3CCN(C(=O)c4ccc(OC(F)(F)F)cc4)CC3)ncnc2c1
InChIKey: CFRVHYHQRMOOKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 415.42, ALogP 4.86, HBA 4, HBD 0, PSA 55.32, QED 0.61
Compound (SMILES): CCOc1ccc(Cl)cc1-n1c(C=C(C)C)c(C(=O)N2CCN[C@H](C)C2)cc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)c1=O
InChIKey: QZOQBMWLRVJQDE-HXUWFJFHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG after 105 mins by NADPH depletion assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 657.16, ALogP 7.56, HBA 7, HBD 1, PSA 76.46, QED 0.22
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(C(C)C)cc1
InChIKey: LYAWOMBYIZXULJ-VVQSTYRESA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Competitive inhibition of Mycobacterium tuberculosis PTPB using varying levels of pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins by Lineweaver-burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 779.8, ALogP 2.93, HBA 18, HBD 0, PSA 215.56, QED 0.19
Compound (SMILES): CCS(=O)(=O)N1CCCN(c2ccn3cc(-c4cc(Cl)c(OC)cc4OC)nc3c2)CC1
InChIKey: NCXNHURNINFBKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 479, ALogP 3.53, HBA 7, HBD 0, PSA 76.38, QED 0.54
Compound (SMILES): Cc1ccccc1OCc1ccc(C(=O)O)cc1
InChIKey: KPGONMMFNTUHKK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 242.27, ALogP 3.27, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Nc1cc(OCc2cc(-c3cccc(F)c3)ccc2Cl)c2nn[nH]c2n1
InChIKey: ZMHGTFZMJCIDLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 369.79, ALogP 3.97, HBA 5, HBD 2, PSA 89.71, QED 0.57
Compound (SMILES): Cc1c(C(=O)N2CCC(c3nc4ccc(F)cc4s3)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: MNQQHTDUIZBEBC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.55, ALogP 3.52, HBA 7, HBD 1, PSA 96.77, QED 0.49
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccc3ncc(-c4ccc([S+](C)[O-])cc4)n3n2)ccc1O
InChIKey: SCWJXLSHTFTKIU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by QPatch clamp method
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 449.58, ALogP 4.42, HBA 7, HBD 2, PSA 88.75, QED 0.31
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CC1
InChIKey: JHAHGNRTKLEAKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant N-terminal FLAG-tagged human mTOR (1362 to end residues) using ULight-4E-BP1 (Thr37/46) peptide as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 565.68, ALogP 2.57, HBA 10, HBD 3, PSA 140.98, QED 0.19
Compound (SMILES): N#Cc1ncc[nH]1
InChIKey: QMQZIXCNLUPEIN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 93.09, ALogP 0.28, HBA 2, HBD 1, PSA 52.47, QED 0.5
Compound (SMILES): CC[C@H](C)C[C@H](C)C[C@@H]1CO[C@@H](/C(C)=C/C(=C\C=C\CC(=O)O)C(=O)O)[C@H](C)C1
InChIKey: DGSITCBUNUVDBA-JXLYVUMWSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Rv ptpB expressed in Escherichia coli BL21 (DH3) cells using 6,8-difluoromethylumbelliferyl phosphate as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 406.56, ALogP 5.48, HBA 3, HBD 2, PSA 83.83, QED 0.35
Compound (SMILES): COc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(C(F)(F)F)ccc32)c1
InChIKey: MWVSHXUYVFHEEQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.44, ALogP 5.28, HBA 5, HBD 1, PSA 56.51, QED 0.44
Compound (SMILES): NCCNC(=O)c1ncc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: ABERYJSQDXPIJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 101.4 nM (pChEMBL 6.989999771118164)
Descriptors: MW 310.34, ALogP -0.32, HBA 6, HBD 3, PSA 141.31, QED 0.69
Compound (SMILES): COc1ncc(-c2cc3c(c(-c4ccccn4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: UASMVAHIVSBGGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.46, ALogP 3.22, HBA 6, HBD 1, PSA 90.41, QED 0.71
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1
InChIKey: HZPYSAHDRSBARR-QPJJXVBHSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Competitive irreversible inhibition of CDK14/cyclin Y (unknown origin) in presence of Km ATP
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): Nc1ccc2cc(COc3ccc(Cl)cc3)ccc2n1
InChIKey: SJBGPTUSTLFHLR-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 284.75, ALogP 4.05, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCC1
InChIKey: JREDGYCNIRJYKG-PTSROERVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 515.65, ALogP 3.81, HBA 6, HBD 3, PSA 94.92, QED 0.56
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)CCc3cc4cc(-c5ccccc5C)ccc4nc3N)C1)C2
InChIKey: SWWCMPZZHIJYMW-BHYZAODMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 507.63, ALogP 5.24, HBA 5, HBD 2, PSA 88.68, QED 0.39
Compound (SMILES): CCc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: IMLWGYVDZQECIP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 256.3, ALogP 3.53, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1oc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccc1F
InChIKey: DSPOJCXYXVAKNF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.46, ALogP 2.7, HBA 6, HBD 3, PSA 108.73, QED 0.36
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccncc3)nn12
InChIKey: FNTASDRSZGHXIJ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 200 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 457.88, ALogP 4.9, HBA 6, HBD 1, PSA 106.19, QED 0.3
Compound (SMILES): CCC(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIKey: SDPRTZGVTOHKRX-UHFFFAOYSA-N
Target: SCN1A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.95, ALogP 5.16, HBA 5, HBD 2, PSA 71.09, QED 0.57
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc2ccccc2c1)C[C@H]1C[C@@H]1c1cccc(Cl)c1Cl.Cl
InChIKey: FQLSPUQWENSFHP-BUDDBBPTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from recombinant human D2 receptor stably expressed in fibroblast cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.48, ALogP 7.17, HBA 2, HBD 1, PSA 32.34, QED 0.29
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(N4CCOCC4)c3)c3ccc(F)cc23)[C@H](O)[C@@H]1O
InChIKey: OXOQCSFIVOZOEF-OIYQIAEKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 640.69, ALogP 1.43, HBA 12, HBD 4, PSA 182.13, QED 0.18
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCNC(=O)CCCCCC1(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc31)c1nnc(C)n1-2
InChIKey: GMNBZAPLLBMPMH-YUYUPMSPSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20500 nM (pChEMBL 4.688000202178955)
Descriptors: MW 1372.1
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccc(F)c(F)c3)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: IFVHOTAYLGLVPR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.38, ALogP 2.03, HBA 6, HBD 1, PSA 88.29, QED 0.56
Compound (SMILES): O=C(Nc1cc(Oc2ccc(Nc3nccc4c3c(=O)c(-c3ccc(F)cc3)cn4CCO)cc2F)ccn1)C1CC1
InChIKey: FLKGBIMPITXULB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 569.57, ALogP 5.61, HBA 8, HBD 3, PSA 118.37, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCC(C3CC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NJAMVSHSLBYFLH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 367.41, ALogP 1.17, HBA 7, HBD 1, PSA 101.18, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](N2Cc3ccnc(N4CCOCC4)c3NS2(=O)=O)C1
InChIKey: AWEDTPFOOGVJEB-CYBMUJFWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.43, ALogP -0.05, HBA 7, HBD 1, PSA 101.8, QED 0.73
Compound (SMILES): Cc1nc[nH]c1-c1nc2ccc(C(=O)NN)cn2c1NCCN1CCOCC1
InChIKey: BLTZFQNGQXPHKH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 303.5 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.44, ALogP 0.38, HBA 8, HBD 4, PSA 125.6, QED 0.27
Compound (SMILES): CCOc1cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc4ccccc4c3)[C@@H](CC)N(O)C=O)o2)ccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: NUJAQSVCIOLENA-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 716.74, ALogP 3.83, HBA 9, HBD 6, PSA 224.81, QED 0.04
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc4c(Cl)cc(C)cc4n3C)cc2)CC1
InChIKey: CYXDCZRHTDPFSI-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 508.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 488.99, ALogP 4.11, HBA 6, HBD 1, PSA 94.47, QED 0.53
Compound (SMILES): CCn1c(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: HPCGYGGTMXRXKT-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.46, ALogP 4.32, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): Nc1nnc(S(=O)(=O)[N-][N+](=O)[O-])s1.[Ag+]
InChIKey: WUQAJXOHTPOSHT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 224.2, ALogP -0.63, HBA 8, HBD 1, PSA 143.18, QED 0.53
Compound (SMILES): COCC(=O)N(C)C1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
InChIKey: OPKXMGAXHVQDMQ-UHFFFAOYSA-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 biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 512.64, ALogP 1.64, HBA 11, HBD 1, PSA 122.83, QED 0.5
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(CN(CCc2c(C)[nH]c3ccccc23)C(=O)OC(C)(C)C)cc1
InChIKey: RQNUUDSNIYAPPO-FOCLMDBBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 490.65, ALogP 5.5, HBA 4, HBD 3, PSA 86.46, QED 0.2
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(Cl)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: FNZNHLMLKNFADB-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.74, ALogP 4.9, HBA 7, HBD 1, PSA 85.2, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(NC(=O)C3CCCC3)cc2)cc1
InChIKey: JGYDZDOMTCFEKX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.53, ALogP 4.88, HBA 4, HBD 1, PSA 72.47, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: HGBTZCXXLJGXJJ-HSIHCBTKSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of biotin-labeled human recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4632.13
Compound (SMILES): CC(Oc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)c(F)c1O)c1cnc(N)nc1
InChIKey: KUXDEBTVSHJYQF-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 <= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 469.29, ALogP 3.47, HBA 8, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): CN1CCN(c2nc(N)nc(C[Se]c3ccccc3)n2)CC1
InChIKey: OJCZIDQMQPAEJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in human HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.33
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCCO)CC3)cc2oc1=O
InChIKey: VTPAGWWPFBCDCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 359.47, ALogP 3.27, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccccc4)s3)nc12
InChIKey: JKKIVGWPXPKHDX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.51, ALogP 3.79, HBA 8, HBD 2, PSA 101.28, QED 0.37
Compound (SMILES): CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1F
InChIKey: ULHPGVYPONETEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length HIV1 reverse transcriptase using RNA-DNA duplex HTS-1 substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.29, ALogP 0.41, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CCCCC(CC)CN1C=NC2C(=O)NC(Cc3ccc(OCc4ccccc4)cc3)=NC21
InChIKey: TUERUXQAQDTRSA-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.6, ALogP 4.59, HBA 5, HBD 1, PSA 66.29, QED 0.55
Compound (SMILES): Cn1cc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cn1
InChIKey: HGFHSGAVIGXYBV-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 homodimer signaling pathway in human spiked CD34 +ve cells of whole blood assessed as reduction in EPO induced STAT5 phosphorylation preincubated for 45 mins followed by EPO addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 6285 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.42, ALogP 1.68, HBA 7, HBD 1, PSA 79.18, QED 0.88
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(F)ccc1F
InChIKey: KLWKJFRXLGLTIH-VIFPVBQESA-N
Target: SCN1A/SCN1B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07699
Assay: Inhibition of recombinant human full length Nav1.1 co-expressed with human SCN1B in HEK293 cells measured after 20 mins at -45 mV holding potential by whole cell patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.89, ALogP 5.19, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C[C@H]1CC[C@H](C2CCCCC2)CC1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: PLWFGVRFZQSLKE-NKXOHJQVSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 684.88, ALogP 5.76, HBA 6, HBD 3, PSA 165.66, QED 0.09
Compound (SMILES): CN1CCN(c2nc(-c3ccc(Cl)cc3)nc3[nH]cnc23)CC1
InChIKey: QAVXOUMTNXHKLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human A3 receptor expressed in HeLa-A3 cells incubated for 180 mins by scintillation counting method based radioligand competitive binding assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 328.81, ALogP 2.43, HBA 5, HBD 1, PSA 60.94, QED 0.78