lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=N/C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: RPRMFIFIXJKQNV-RCCKNPSSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using BTCI as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.43, ALogP 4.08, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)[nH]1
InChIKey: TUGJURBKXKKVGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.52, ALogP 4.69, HBA 5, HBD 2, PSA 96.85, QED 0.42
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)CO)O2
InChIKey: URYLCCKXLNXSRS-NFBVUDMZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at His-tagged PXR-LBD/SRC-1p (unknown origin) expressed in Escherichia coli BL21(DE3) by coactivator recruitment based Alpha-screen assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 446.72, ALogP 7.81, HBA 3, HBD 2, PSA 49.69, QED 0.32
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIKey: LLDZQCWVZOBNGL-HNNXBMFYSA-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 = 9.82 nM (pChEMBL 8.010000228881836)
Descriptors: MW 472.97, ALogP 4.78, HBA 7, HBD 1, PSA 77.33, QED 0.58
Compound (SMILES): C[N+]1(CCn2cc(C(=O)c3cccc4ccccc34)c3ccccc32)CCOCC1.[I-]
InChIKey: IOXRMBGEYGHWRQ-UHFFFAOYSA-M
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.51, ALogP 4.5, HBA 3, HBD 0, PSA 31.23, QED 0.37
Compound (SMILES): c1ccc(OCc2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIKey: WALGDSJFTAVPAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 2.67, HBA 6, HBD 1, PSA 72.54, QED 0.78
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCSC
InChIKey: AEPDUBSRUBYPPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 502.64, ALogP 5.31, HBA 8, HBD 2, PSA 84.31, QED 0.28
Compound (SMILES): CC(C)(C)c1cccc(CN(Cc2cccc(NCC(=O)O)n2)S(=O)(=O)c2cccnc2)c1.Cl
InChIKey: BRCBZWQABRSVFH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at recombinant human EP2 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation after 30 mins
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.58, ALogP 3.66, HBA 6, HBD 2, PSA 112.49, QED 0.49
Compound (SMILES): Cn1c(=O)n(CCCOC(=O)O)c(=O)c2c(Cc3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)ncc21
InChIKey: IHUXVUIBMQSDNX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 514.37, ALogP 4.74, HBA 7, HBD 1, PSA 103.42, QED 0.28
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(CCO)CC4)nc3n2)cc1Cl.Cl.Cl
InChIKey: CBXNGWZPJBIORK-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 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 417.9, ALogP 2.18, HBA 8, HBD 1, PSA 75.36, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(Nc3nncs3)n2)cc1
InChIKey: GIASCJLVGROQGW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by ATP addition and measured after 30 mins by microfluidic mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.55, ALogP 4.47, HBA 9, HBD 2, PSA 88.51, QED 0.47
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc(NS(=O)(=O)Cc4ccccc4)cc3)[nH]c2c1-c1ccc(Cl)cc1
InChIKey: MGWFMGIXDAAGBN-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 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 505, ALogP 5.26, HBA 5, HBD 2, PSA 96.33, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIKey: ZEWHDSKODOORKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 2.14, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CN(C)CCC(C)(C)Nc1nc(-c2ccnc(N)c2)nc2cnccc12
InChIKey: TXMPNAKOZUZMDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 351.46, ALogP 2.81, HBA 7, HBD 2, PSA 92.85, QED 0.71
Compound (SMILES): C=CCCn1cc(-c2cnc(OC)c(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IPQLFXYRKFCCRJ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 408.46, ALogP 2.45, HBA 6, HBD 1, PSA 89.45, QED 0.63
Compound (SMILES): Cc1c(C(=O)O)cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: MDSNOUPPFQBVBS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: FLIPR assay
Measurement: IC50 = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.54, ALogP 7.67, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): C#CCN(C)Cc1ccc([N+](=O)[O-])cc1
InChIKey: NWNXUWFSKKBDGX-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 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 204.23, ALogP 1.66, HBA 3, HBD 0, PSA 46.38, QED 0.43
Compound (SMILES): Cc1n[nH]c2cncc(NC3CCCCC3)c12
InChIKey: RULPWVJAZIXJSQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant catalytic domain (970 to 2527 residues) expressed in baculovirus expression system by radiometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 230.31, ALogP 3.01, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1ccccc1CN1CCC(C(=O)Nc2nc(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)s2)CC1
InChIKey: BMQDPDNXZLCIBS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 536.53, ALogP 7.94, HBA 4, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4)ccc3s1)C[C@@H](C)N[C@@H]2C
InChIKey: KOPGAENRAQJINH-IAGOWNOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 521.71, ALogP 5.25, HBA 8, HBD 3, PSA 88.17, QED 0.26
Compound (SMILES): OCc1cccc(-c2csc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)c1
InChIKey: JVHJFYBIIBYKCI-IBGZPJMESA-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.49, ALogP 3.43, HBA 6, HBD 1, PSA 54.18, QED 0.77
Compound (SMILES): Cc1cccc2c(=O)[nH]c(N3CCC4(CC3)CN(CCO)c3cc(F)cc(F)c34)nc12
InChIKey: BSFWBIWYONWUDM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.47, ALogP 2.86, HBA 5, HBD 2, PSA 72.46, QED 0.67
Compound (SMILES): O=C(NCc1ccnc2ccccc12)Nc1ncc([N+](=O)[O-])s1
InChIKey: QTYDPTGLPLSTRO-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.34, ALogP 2.92, HBA 6, HBD 2, PSA 110.05, QED 0.56
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DTECYEKXRKVIQZ-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 315.31, ALogP 2.2, HBA 5, HBD 2, PSA 97.41, QED 0.39
Compound (SMILES): Cc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1
InChIKey: UGEWLLXMHRIHRS-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.46, ALogP 4.24, HBA 6, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): COc1nc(Cl)ccc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: WVTUZXKXQDQTAU-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 498.92, ALogP 5.19, HBA 6, HBD 1, PSA 87.48, QED 0.47
Compound (SMILES): COc1cc(F)ccc1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: DADBTYOWXSZAHW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.46, ALogP 3.87, HBA 7, HBD 1, PSA 90.05, QED 0.49
Compound (SMILES): Cc1cn(-c2ccc(-c3csc(Nc4c5c(nn4CC(F)(F)F)CCC5)n3)cc2F)cn1
InChIKey: TYJMFOSXQKROGR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells overexpressing wild-type human APP751 assessed as inhibition of Abeta42 level after 24 hrs by ELISA
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 462.48, ALogP 5.43, HBA 7, HBD 1, PSA 60.56, QED 0.4
Compound (SMILES): NC(=S)c1cccc(-n2cc(CC(CF)CF)c3cc(CO)ccc32)c1
InChIKey: XKOVUWAZJVWYEC-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 374.46, ALogP 3.85, HBA 3, HBD 2, PSA 51.18, QED 0.62
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncc(N)cn5)CC4)cc3n2)cc1Cl.Cl
InChIKey: PLFQLSZFRDPNCB-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 465.95, ALogP 3.37, HBA 9, HBD 1, PSA 94.04, QED 0.48
Compound (SMILES): COCCc1ccc(OC[C@@H](O)CNCCc2ccc(OCCCSSCCN)c(OC)c2)cc1
InChIKey: YHBXEUIDXLFNRE-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.75, ALogP 3.57, HBA 9, HBD 3, PSA 95.2, QED 0.18
Compound (SMILES): COc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(OC(F)(F)F)cc34)nc2s1
InChIKey: WCQNUEKQADFUPV-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 508.91, ALogP 5.51, HBA 8, HBD 1, PSA 73.81, QED 0.33
Compound (SMILES): O=C(NCCc1cccs1)[C@@]1(O)CCN(c2ccccc2)C1=O
InChIKey: FZATYXICMFSLHR-KRWDZBQOSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.41, ALogP 1.57, HBA 4, HBD 2, PSA 69.64, QED 0.82
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)N(C)C)cc3)n(C)c2c1
InChIKey: RCCQDDVRVKUXMD-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 = 3392.1 nM (pChEMBL 5.46999979019165)
Descriptors: MW 476, ALogP 3.49, HBA 5, HBD 1, PSA 88.48, QED 0.59
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1.Cl
InChIKey: GJWKEGLNAJZVPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.5, ALogP 2.24, HBA 7, HBD 3, PSA 96.17, QED 0.57
Compound (SMILES): COc1ccc2ccccc2c1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)CF
InChIKey: WIQKUDDSUKQCJG-FQEVSTJZSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 422.46, ALogP 2.84, HBA 4, HBD 2, PSA 84.5, QED 0.56
Compound (SMILES): Cc1[nH]c2c(C3=CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(OC(=O)[C@@H](N)C(C)C)cc1
InChIKey: SFKBECBKVKTJIQ-SANMLTNESA-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 496.61, ALogP 5.51, HBA 6, HBD 2, PSA 102.48, QED 0.27
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)O)cc1O
InChIKey: DJTIMAWPJFKRPO-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 501.35, ALogP 6.12, HBA 5, HBD 4, PSA 115.73, QED 0.25
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(NC(=O)[C@@H]4CCCN4)cc3n2)cc1Cl
InChIKey: OJDKMFPONIUKCN-HNNXBMFYSA-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 = 53.3 nM (pChEMBL 7.269999980926514)
Descriptors: MW 400.87, ALogP 3.36, HBA 6, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): CCC(=O)Nc1nc(-c2sc(NC(C)=O)nc2C)cs1
InChIKey: NTZREEWWCNFIMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 0 mins in presence of [gamma-33P ATP] by scintillation counting method
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 310.4, ALogP 2.88, HBA 6, HBD 2, PSA 83.98, QED 0.91
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccc(NC(C)=O)cc3)nn2)[C@H]1NC(C)=O
InChIKey: YENYBJWXCVYJHR-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus chicken/Nakorn-Patom/Thailand/CU-K2-2004 Neuraminidase N1 at pH 7.4 by DIANA assay
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 498.58, ALogP 2.88, HBA 8, HBD 4, PSA 147.47, QED 0.37
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3cnn(C4CCN(CCO)CC4)c3)ccc2Cl)co1
InChIKey: KSLAOFXDROLDFV-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 430.9, ALogP 2.66, HBA 8, HBD 3, PSA 122.44, QED 0.55
Compound (SMILES): CC(C)Cc1cc(CNC(=O)C2C3CN(CCC(C)(C)C)CC32)nn1-c1ccccc1
InChIKey: DOKOGLOPIXTMOO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type alpha1G channel (unknown origin) by whole cell patch clamp method
Measurement: IC50 = 11030 nM (pChEMBL 4.960000038146973)
Descriptors: MW 422.62, ALogP 4.3, HBA 4, HBD 1, PSA 50.16, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)[C@H](c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(Cl)cc1
InChIKey: ZAOJHZGIRKVCBH-FQEVSTJZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.36, ALogP 4.79, HBA 3, HBD 3, PSA 102.5, QED 0.43
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(CCc3cnc(N)nc3)c(O)cc2Br)C1=O
InChIKey: OOIQMZAWKMGSRJ-RZNTYIFUSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.3, ALogP 2.98, HBA 7, HBD 2, PSA 109.41, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CCC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: RBVSNINJAAQHQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 486.5, ALogP 4.13, HBA 8, HBD 2, PSA 99, QED 0.4
Compound (SMILES): C=C1CC[C@@H]2[C@H]1[C@H]1[C@@H](C(C)CC(=O)C=C(C)C)CC[C@]12C
InChIKey: QCUYCSJANBKKLA-CIQMHLMDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP1B expressed in Escherichia coli using pNPP substrate assessed as reduction in p-nitrophenol release
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 286.46, ALogP 5.18, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CC(C)(CCNC(=O)OC(C)(C)C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: IFLQSICQUWYBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.51, ALogP 4.19, HBA 7, HBD 2, PSA 101.92, QED 0.63
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN)C(C)(C)CCC1
InChIKey: ILYSIVSSNXQZQG-OVSJKPMPSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine RPE microsomes assessed as reduction in 11-cis-retinol production pre-incubated at room temperature for 5 mins before all-trans-retinol addition and further incubated for 15 mins to 2 hrs in presence of CRALBP by normal phase HPLC analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 285.48, ALogP 5.48, HBA 1, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(C[C@H](N)c2ccccc2O)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: HJBXCJFPMUUPQQ-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity against human GnRH receptor expressed in HEK293 cells co-transfected with pGL4-NFAT promoter AP1-luc assessed as inhibition of 20 nM GnRH-induced NFAT activation pre-incubated for 1 hr before GnRH stimulation and measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 656.64, ALogP 4.16, HBA 10, HBD 2, PSA 139.87, QED 0.16
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1C1CCNCC1
InChIKey: ZZBKSAODRXUWMW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 465.69, ALogP 5.44, HBA 6, HBD 2, PSA 62.31, QED 0.59
Compound (SMILES): Oc1cccc(-c2nccc(C3=CCOCC3)n2)c1
InChIKey: KOKGKWYSKNILFD-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 PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 254.29, ALogP 2.65, HBA 4, HBD 1, PSA 55.24, QED 0.89
Compound (SMILES): O=C(Nc1cccc(CCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccccc1
InChIKey: XPOVXULVGYKMGB-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.53, ALogP 3.74, HBA 5, HBD 5, PSA 114.45, QED 0.25
Compound (SMILES): CN(c1ccccc1)c1nc2cc(-c3cnc4c(NCC5CC5)cc(Cl)nn34)ccc2[nH]1
InChIKey: ABMALWVYBWLJDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.94, ALogP 5.52, HBA 6, HBD 2, PSA 74.14, QED 0.36
Compound (SMILES): CCOc1ccc(-c2ccc(CCCc3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O
InChIKey: UZYVNBWYNJQWBR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Antagonist activity at recombinant human PPARdelta assessed as inhibition of GW0742-induced receptor activation after overnight incubation by cell-based luciferase reporter gene assay
Measurement: IC50 = 22230 nM (pChEMBL 4.650000095367432)
Descriptors: MW 633.64, ALogP 7.11, HBA 6, HBD 1, PSA 86.35, QED 0.15
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1ccn(C)n1
InChIKey: ACBXZODGEMQIGP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.47, ALogP 2.41, HBA 8, HBD 2, PSA 112.88, QED 0.52
Compound (SMILES): COc1ccc(C2=NN(C3CCN(C(=O)CN4C(=O)CCC4=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: BLRZNXZBGGTDMQ-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 508.58, ALogP 1.97, HBA 7, HBD 0, PSA 108.82, QED 0.43
Compound (SMILES): O=C(c1nc2ccccc2[nH]1)N1CCN(CCOc2cccnc2)CC1
InChIKey: XGZRYSMNJLSRLE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 351.41, ALogP 1.79, HBA 5, HBD 1, PSA 74.35, QED 0.76
Compound (SMILES): CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1
InChIKey: LWPSCCFYFDSPEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase expressed in Escherichia coli using [32P]-labeled oligonucleotide as substrate after 60 mins by strand transfer activity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 308.27, ALogP -0.12, HBA 6, HBD 4, PSA 116.22, QED 0.59
Compound (SMILES): CCC(C)N(CCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(CCNC(=O)C(F)(F)F)C2)C(C)=O
InChIKey: MQRJWLZPLDHLQS-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.71, ALogP 5.04, HBA 7, HBD 2, PSA 94.64, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCCc1c(C(=O)Nc3c(C)n(C)n(-c4cccc(Cl)c4)c3=O)noc1-2
InChIKey: LIOIRBCTZVOWPG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 478.94, ALogP 4.54, HBA 7, HBD 1, PSA 91.29, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc[nH]1)c1ccc2ccccc2c1O
InChIKey: IHHGUUFGYBFJNV-CSKARUKUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 263.3, ALogP 3.77, HBA 2, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2NC(=O)Nc2ccccc2)C1
InChIKey: SSLBNNKDUYZZCG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 354.45, ALogP 2.27, HBA 4, HBD 4, PSA 76.63, QED 0.64
Compound (SMILES): C/C=C/C(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: HBOJDHDHGFWFNU-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.58, ALogP 4.1, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)n2)cc1
InChIKey: ORACZTDAWGVFIW-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 451.55, ALogP 2.71, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): C=C1CC[C@@]2(C[C@@H]1O)[C@@H](C(=O)O)CC[C@H]2C(C)C
InChIKey: IXYLWIBRLBSRAT-XFMPKHEZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of N-terminal MKHQHQHQHQHQHQQPL-tagged 11beta-HSD1 C272S mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) using cortisol as substrate measured for 1 hr in presence of NADPH by fluorescence assay
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 252.35, ALogP 2.84, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-n1nnnc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: DQDCEAZZKSNBOD-CVEARBPZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by automated electrophysiological patch clamp assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.41, ALogP 3.06, HBA 7, HBD 2, PSA 107.95, QED 0.64
Compound (SMILES): COc1ccc(-c2nc(NCC3CCN(Cc4ccccc4C)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: LGYZVNPECLNTJE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 513.71, ALogP 7.13, HBA 6, HBD 1, PSA 46.62, QED 0.26
Compound (SMILES): O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCC1
InChIKey: ZEVBOEDJZZOGNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in absence of cofactor
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.81, ALogP 3.59, HBA 4, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3F)[C@H]2C1
InChIKey: DDFGJQDAKCUHFI-RNCFNFMXSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 358.3, ALogP 2.74, HBA 4, HBD 1, PSA 68.6, QED 0.65
Compound (SMILES): C=CCn1cc(C#N)c2cc(C#N)cnc21
InChIKey: FUDDRRSGUJKPHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.22, ALogP 1.97, HBA 4, HBD 0, PSA 65.4, QED 0.71
Compound (SMILES): COCc1cc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)ncn1
InChIKey: MZHPEELZCYWEHG-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 554.58, ALogP 4.46, HBA 8, HBD 2, PSA 112.16, QED 0.33
Compound (SMILES): COCCCn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)c1=O
InChIKey: RKTJOTHFSBFXTO-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.55, ALogP 4.33, HBA 7, HBD 1, PSA 96.59, QED 0.42
Compound (SMILES): CC(C)(C)c1nn(-c2ccc3[nH]ncc3c2)c(N)c1C(N)=O
InChIKey: WXTNNVOKKYDXIG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.35, ALogP 1.73, HBA 5, HBD 3, PSA 115.61, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCC(=O)N[C@@H](C/C=C\C[C@H](N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc4ccc(O)cc4)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.[Cl-]
InChIKey: TUDDJFJZZOWVBL-FAONNIJOSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [Lys2(sCy5),Arg4]-BVD-15 from C-terminal GFP-tagged neuropeptide Y4R (unknown origin) expressed in human 293TR cells measured after 30 mins by fluorescence analysis
Measurement: IC50 = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2297.77
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: SKYAZIXBICHPKV-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.39, ALogP 4.56, HBA 4, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5nnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: ZFYDGIYXTNSUBK-MHARETSRSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human wild-type STING expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 675.41, ALogP -2.95, HBA 21, HBD 7, PSA 342.54, QED 0.1
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccc(Cl)cc3c(=O)[nH]2)cc1
InChIKey: YXOMGSWERMJJSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CC(C)(O)c1ccc(-c2ccc(N3CCN(c4ncnc5c4ncn5[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)CC3)cc2)cc1
InChIKey: SNEFWXMHHMDRJR-ZYWWQZICSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WID5
Assay: Inhibition of wild-type N-terminal TEV cleavage site-fused/His-tagged Mycobacterium tuberculosis H37Rv adenosine kinase expressed in Escherichia coli BL21 (DE3) using adenosine as substrate in presence of ATP and PEP by pyruvate kinase-lactate dehydrogenase coupled UV-vis spectrophotometric method
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.63, ALogP 1.66, HBA 11, HBD 4, PSA 140.23, QED 0.28
Compound (SMILES): COc1cccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)c1F
InChIKey: OBYZNAAMRLKAHI-LBPRGKRZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 317.36, ALogP 1.95, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): Cc1cc(Cc2cnoc2-c2ccc(Br)cc2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: ISQDQTVORBPAJC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin) incubated for 3 to 16 hrs by pathhunter nuclear hormone receptor assay
Measurement: EC50 = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 444.33, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.54
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2[nH]c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc12
InChIKey: IGVLLOMIUXKXBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human unphosphorylated BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate incubated for 60 mins in presence of ATP at Km concentration
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 586.74, ALogP 6.54, HBA 5, HBD 2, PSA 94.22, QED 0.24
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
InChIKey: ATQDEKGBUALCRZ-NZTKNTHTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 719.92, ALogP 2.73, HBA 8, HBD 4, PSA 158.47, QED 0.14
Compound (SMILES): Cc1ccc(CN2CCN(c3nc4cc(N)ccc4o3)CC2)cc1
InChIKey: PGHDPQWRVZUOFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 322.41, ALogP 3.04, HBA 5, HBD 1, PSA 58.53, QED 0.75
Compound (SMILES): COCCOc1ccc(/C=N/NC(N)=S)cc1
InChIKey: QEQJDEZUECPOGQ-MDWZMJQESA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 253.33, ALogP 0.88, HBA 4, HBD 2, PSA 68.87, QED 0.34
Compound (SMILES): CC1(CC(=O)O)CSC(N)=N1
InChIKey: MYVSODDNRXNIOO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 174.22, ALogP 0.28, HBA 4, HBD 2, PSA 75.68, QED 0.63
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC)cc3OCCO)nc2N1C1CCCC1
InChIKey: PGHXJQMSVOKZRE-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 15.66 nM (pChEMBL 7.800000190734863)
Descriptors: MW 468.56, ALogP 2.45, HBA 8, HBD 3, PSA 119.92, QED 0.54
Compound (SMILES): C=CC(=O)N1CCN2c3nc(NCCN(C)C)nc4cc(-c5c(C)ccc6[nH]ncc56)c(Cl)c(c34)OC[C@@H]2C1
InChIKey: BTSLADGESTVJLG-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP loaded biotin-labeled KRAS G12C mutant (unknown origin) assessed as reduction in guanine nucleotide exchange preincubated for 4 hrs followed by GST-RAF-RBD addition in presence of GTPgammaS by FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 547.06, ALogP 3.7, HBA 8, HBD 2, PSA 102.51, QED 0.35
Compound (SMILES): NCC1(c2cccc(-c3ccnc4[nH]ncc34)c2)CCC1
InChIKey: RLELDCQBMZOUDW-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of human recombinant full length His tagged PKC theta expressed in baculovirus using ERMRPRKRQGSVRRRV peptide as substrate incubated for 60 mins in presence of [33P] gammaATP by microbeta liquid scintillation counter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 278.36, ALogP 3.01, HBA 3, HBD 2, PSA 67.59, QED 0.77
Compound (SMILES): C=CC(=O)Nc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: ZPJZUNKZSHRLML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 430.51, ALogP 3.79, HBA 7, HBD 3, PSA 91.41, QED 0.47
Compound (SMILES): C#CCN(CC#C)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: REAJNGQFHWZSAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4014 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.36, ALogP 0.44, HBA 3, HBD 1, PSA 63.4, QED 0.77
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3nc(C)c[nH]3)cc21
InChIKey: ALLMIIAINKTTAU-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 7.301000118255615)
Descriptors: MW 451.53, ALogP 4.62, HBA 5, HBD 3, PSA 95.83, QED 0.35
Compound (SMILES): COC(=O)C1(S(=O)(=O)c2ccc([C@@H](C)NC(=O)c3cc(-c4ccc(F)cc4)nn3C)cc2)CCCC1
InChIKey: KAQABFMYABRBED-QGZVFWFLSA-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 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 11653 nM (pChEMBL 4.929999828338623)
Descriptors: MW 513.59, ALogP 3.98, HBA 7, HBD 1, PSA 107.36, QED 0.48
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCOC1
InChIKey: BUKSGWNJWCSCOI-YCRREMRBSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 305.25, ALogP 0.73, HBA 7, HBD 2, PSA 136.93, QED 0.28