lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C(=O)Nc2ccc(CC(=O)O)cc2)cccc1C(C)(C)C
InChIKey: PZDOMOLDXRNFFM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at full length human FXR expressed in HeLa cells co-expressing BSEP-pGL3/pSG5-hRXR assessed as inhibition of GW4064-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 341.41, ALogP 3.87, HBA 3, HBD 2, PSA 75.63, QED 0.87
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: IPGIHUAYQAXQRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.47, ALogP 5.87, HBA 6, HBD 0, PSA 67.15, QED 0.33
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCCCCCC(=O)NO
InChIKey: XQWDIRQVUDWCFW-YTTGMZPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 620.66, ALogP 2.86, HBA 11, HBD 4, PSA 186.15, QED 0.08
Compound (SMILES): CCCS(=O)(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MSQIYJJZAKKHPE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 531.47, ALogP 4.65, HBA 7, HBD 0, PSA 84.22, QED 0.36
Compound (SMILES): COc1cc(O)c(C(N)=O)c2oc(C(=O)NC3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c(C)c12
InChIKey: JGTIISUGCAUKBW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) using S3 as substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 505.49, ALogP 3.97, HBA 6, HBD 3, PSA 118.03, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-CLPMPKECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)OCc1cc(-c2cccc(Cl)c2)n(-c2ccc(Cl)cc2)n1
InChIKey: BLWUGBBTQAMBMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 36850 nM (pChEMBL 4.429999828338623)
Descriptors: MW 613.45, ALogP 7.45, HBA 8, HBD 1, PSA 103.79, QED 0.18
Compound (SMILES): Cl.O=C(O)C[C@@H]1COc2cc(OCc3cccc(-c4ccc5c(c4)CCN(CCc4ccccc4)C5)c3)ccc21
InChIKey: LVQYAMYWLKZPER-VNUFCWELSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Transactivation of human GPR40 expressed in HEK293 cells after 24 hrs by Elk-Gal4 luciferase reporter assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 519.64, ALogP 6.48, HBA 4, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CCC(=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2)CC
InChIKey: WVWCMLYTYYIHOH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human CaV3.2 expressed in HEK293 cells assessed as suppression of T-current amplitude after 10 mins by whole cell patch clamp method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 368.43, ALogP 4.8, HBA 5, HBD 3, PSA 86.99, QED 0.66
Compound (SMILES): COc1ccc(-c2nc(Cl)c(-c3ccccc3)c(Nc3ccc(OCCN(C)C)cc3)n2)cc1
InChIKey: ZUOLUMLJUCKGEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using TK substrate after 1 hr by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.99, ALogP 6.16, HBA 6, HBD 1, PSA 59.51, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: FXOCYCORXBILRU-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 3.83, HBA 2, HBD 2, PSA 51.37, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1C
InChIKey: VCUVORGMNPBWLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 319.36, ALogP 3.37, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): O=C(O)CCCOc1c(F)cc(-c2cc(OC3CCOCC3)cc(F)c2F)cc1F
InChIKey: PLSOLCBPKMJOBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 428.38, ALogP 4.71, HBA 4, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CCCCCCCC(=O)NO
InChIKey: YNFJJYHIFCJIJD-HKBQPEDESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 577.63, ALogP 4.13, HBA 10, HBD 3, PSA 157.05, QED 0.1
Compound (SMILES): O=C(Cc1cccc(OCCN2CCOCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: WJPOTTAGKXWBJR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 424.53, ALogP 3.1, HBA 7, HBD 1, PSA 76.58, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cc2)co1
InChIKey: SZTNTRFLKJKTFT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 4.04, HBA 6, HBD 1, PSA 82.18, QED 0.52
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(O)c3)C2=O)cc1
InChIKey: OMNOSRRMISICIS-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 322.32, ALogP 2.37, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): CCO/N=C(\C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21
InChIKey: ZTFMWEOPXSXAIZ-AIEOMDLASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from rat brain Cb1 receptor
Measurement: Ki = 66.1 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.44, ALogP 4.76, HBA 4, HBD 1, PSA 51.05, QED 0.49
Compound (SMILES): Cc1ccc2ncccc2c1NS(=O)(=O)c1ccc(Br)cc1
InChIKey: QMLWYYYXSDXULN-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.26, ALogP 4.11, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: VVVUPGXKBLEXIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 562.44, ALogP 6.28, HBA 6, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1
InChIKey: VHRZLROQUWIXSC-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 430.52, ALogP 3.87, HBA 9, HBD 1, PSA 93.88, QED 0.49
Compound (SMILES): O=C(Cc1ccc2c(c1)OCO2)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: CNCWINMCMKSGKB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.41, ALogP 3.6, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): Fc1ccc(C[n+]2cccc(Cn3c4ccccc4c4ccccc43)c2)cc1.[Br-]
InChIKey: VHVXGGLMJQQVNV-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.45, ALogP 5.32, HBA 1, HBD 0, PSA 8.81, QED 0.38
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cc2)n1
InChIKey: QHGCOSQBGKCSTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 429.52, ALogP 3.47, HBA 6, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Oc2ncnc3c(Nc4ccc(C#N)cc4F)ncnc23)CC1
InChIKey: OKWLXWPZAPJKLT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.49, ALogP 3.95, HBA 9, HBD 1, PSA 126.15, QED 0.61
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: UUBYFYHAUYKPFR-BJICUUOASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.49, ALogP 2.52, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCSc1nc2ccccc2s1
InChIKey: ISNARKSHUODLHQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 468.73, ALogP 8.61, HBA 4, HBD 1, PSA 41.99, QED 0.21
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nnc(CCN3CCCCC3)o2)cc1
InChIKey: WWVFIVRFYGMRBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.35, ALogP 3.74, HBA 6, HBD 1, PSA 63.42, QED 0.85
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCCCCSc1nc2ccccc2[nH]1
InChIKey: UYLOLPFLCCLBNE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.71, ALogP 8.27, HBA 3, HBD 2, PSA 57.78, QED 0.2
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JKVAMVQMSTVXHL-JFOLFRATSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 (395 to 489 residues) expressed in baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.59, ALogP 5.22, HBA 5, HBD 3, PSA 82.03, QED 0.16
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): COC(=O)c1c2c(n3ccccc13)C(=O)c1cccnc1C2=O
InChIKey: CJBKNSYOWCFFSY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in N'-formlylkynurenine formation using D-Tryptophan as substrate in presence of aspartate and methylene blue
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 306.28, ALogP 1.9, HBA 6, HBD 0, PSA 77.74, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(N4CCOCC4)c(F)c3)C2=O)cc1
InChIKey: HLGAQXJPFTVXQZ-SFQUDFHCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal truncated recombinant human LSD1 (151 to 852 residues) expressed in Escherichia coli using histone H3 (1 to 21 residues) K4me2 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by peroxidase-coupled assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 425.42, ALogP 2.34, HBA 6, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: KBLDUQNMSPSOJR-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.38, ALogP 2.92, HBA 3, HBD 2, PSA 64.26, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccc(C#N)cc2)cc1)C(=O)NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: ZZQJFMAANHFPSS-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bid-BH3 peptide binding to Bcl-2 (unknown origin) after 3 hrs by fluorescence polarization method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 713.81, ALogP 6.03, HBA 10, HBD 3, PSA 189.76, QED 0.07
Compound (SMILES): Cc1cc(SC(Cc2c(F)cccc2C(F)(F)F)c2ccc(-c3ccccc3)cc2)ccc1OCC(=O)O
InChIKey: FGPBGESYWJHUCF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.58, ALogP 8.36, HBA 3, HBD 1, PSA 46.53, QED 0.17
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c2ccccc21
InChIKey: HKMFKYDGIJGBER-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Activation of p53 in human MCF7 cell lysates assessed as increase in total p53 protein level by Western blot analysis
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 371.46, ALogP 2.46, HBA 4, HBD 0, PSA 60.93, QED 0.83
Compound (SMILES): COc1ccc(NC2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: IGNIFYDVEPNYFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.48, ALogP 2.97, HBA 5, HBD 1, PSA 67.87, QED 0.84
Compound (SMILES): COC(=O)/C=C(\C(=O)OC)N1CCc2oc3ccccc3c(=O)c2C1
InChIKey: CBHGZRUZTWJBPP-UKTHLTGXSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate incubated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.34, ALogP 1.38, HBA 7, HBD 0, PSA 86.05, QED 0.61
Compound (SMILES): CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIKey: YGEROGXGLAYWKH-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric method
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.33
Compound (SMILES): Cc1ccc(-c2cc3cccc(C#Cc4nn(C(C)C)c5ncnc(N)c45)c3cn2)cc1
InChIKey: LXGZJDLUVGLRMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 20 mins by immunoblotting assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.5, ALogP 4.91, HBA 6, HBD 1, PSA 82.51, QED 0.41
Compound (SMILES): Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(C3CCCC3)ccc2n1
InChIKey: OUGQJYOMZUJDOH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.36, ALogP 4.79, HBA 4, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-CTNGQTDRSA-N
Target: Transient receptor potential cation channel subfamily V member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD2
Assay: Antagonist activity at rat TRPV2 expressed in HEK293 cells assessed as inhibition of LPC-induced increase in intracellular calcium level pretreated for 5 mins followed by LPC addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): COC(=O)c1ccc(N2CCCCCC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: KUHNIQWJBKIEFH-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.52, ALogP 3.66, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(-c4nccs4)cc3)nc(-c3ccco3)c2)cc1
InChIKey: HMVOKQDXOYWIBC-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to ATG-Myc (unknown origin) expressed in CEF cells assessed as inhibition of microtumor formation
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 423.5, ALogP 5.9, HBA 5, HBD 1, PSA 82.01, QED 0.38
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: FDAZEQODSOATPX-XYWHTSSQSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.52, ALogP 5.23, HBA 6, HBD 1, PSA 95.74, QED 0.53
Compound (SMILES): CC(C)NS(=O)(=O)c1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: QBHLRNCIQNIKKE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (6 to 553 residues) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate in presence of ATP by spectrophotometric assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 455.57, ALogP 3.55, HBA 6, HBD 3, PSA 116.84, QED 0.39
Compound (SMILES): O=c1[nH]cnc2ccc(-c3c[nH]nc3C3CC3)cc12
InChIKey: DINOVQFWISPQAG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of recombinant GST-tagged human ALK2 catalytic domain (145 to 509 residues) expressed in Baculovirus expression system by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 252.28, ALogP 2.19, HBA 3, HBD 2, PSA 74.43, QED 0.73
Compound (SMILES): COc1ncc(-c2cc(OC[C@@H]3CCCN(C(=O)C4CCOCC4)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
InChIKey: MMPSXESSQHIDFX-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of PI3Kdelta in Balb/c mouse splenocytes-derived B cells assessed as reduction in anti-IgM antibody-stimulated B cell proliferation after 2 days alamar blue assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 558.66, ALogP 2.45, HBA 10, HBD 1, PSA 137.77, QED 0.44
Compound (SMILES): Cn1nc(OCC2CCCCO2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: YAOMEMJAWYJKIY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.44, ALogP 3.54, HBA 7, HBD 2, PSA 89.88, QED 0.55
Compound (SMILES): Cc1cc(SC(Cc2ccccc2)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)ccc1OCC(=O)O
InChIKey: MVHNKPBNOYEEGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human PPARgamma expressed in monkey CV-1 cells coexpressing TK-PPRE-Luc after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.56, ALogP 7.62, HBA 3, HBD 1, PSA 46.53, QED 0.19
Compound (SMILES): N#Cc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1
InChIKey: VSVZDJHBJJEDIL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S using Z-LR-AMC as substrate after 30 mins by spectrofluorimetric method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 300.3, ALogP 1.46, HBA 7, HBD 1, PSA 86.96, QED 0.92
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5cnn(C)c5)nn34)ccnc2c1
InChIKey: GXUPYZJWBBTOOA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of GST-tagged human c-MET preincubated for 20 mins followed by [33P]-ATP addition and measured after 2 hrs by Hot-Spot kinase assay
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.43, ALogP 2.72, HBA 10, HBD 0, PSA 92.25, QED 0.45
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1
InChIKey: GYMNTUPVOUZTAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60 to 90 mins by caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.53, ALogP 3.62, HBA 10, HBD 1, PSA 117.67, QED 0.46
Compound (SMILES): Cc1sc(-c2ccc3c(c2)COC3=O)nc1OCCCN1CCCCC1
InChIKey: ROAVUXKHIGGGCW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.49, ALogP 4.04, HBA 6, HBD 0, PSA 51.66, QED 0.57
Compound (SMILES): Cn1cc2c(NS(=O)(=O)c3ccc(Br)cc3)c(C3CCCCC3)ccc2n1
InChIKey: PWCHNXYPSCJFHU-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.39, ALogP 5.18, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)C1=NO[C@H]2OCCC[C@@H]12)C(C)C
InChIKey: YPKPUXCHCUCZMD-JAKOTHEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE1 (unknown origin) using fluorogenic substrate
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 659.85, ALogP 0.49, HBA 10, HBD 5, PSA 201.59, QED 0.15
Compound (SMILES): N[C@@H](Cc1ccncc1)C(=O)O
InChIKey: FQFVANSXYKWQOT-ZETCQYMHSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Cis-inhibition of human LAT1 expressed in TREx HEK293 cells at 200 uM assessed as inhibition of [3H]-gabapentin uptake preincubated for 3 mins at 37 degC followed by washing with choline buffer and measured after 3 hrs by scintillation counting analysis relative to BCH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 166.18, ALogP 0.04, HBA 3, HBD 2, PSA 76.21, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C[C@H](Oc1ncnc3c(Nc4ccc(C#N)cc4F)ncnc13)C2
InChIKey: KXUACYKENBYDPK-BJWYYQGGSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.53, ALogP 4.48, HBA 9, HBD 1, PSA 126.15, QED 0.56
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta3 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: JBGDBFLUTXPZJF-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta counting method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): Cc1sc(-c2ccncc2)nc1OCCCN1CCCCC1
InChIKey: GPGSUYXBQJXNIB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human histamine H3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 317.46, ALogP 3.77, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): C[C@H](Cc1ccc(OCc2ccc(Br)c(Cl)c2)cc1)N(C)CC(=O)O
InChIKey: OGOQEICEFBFLHQ-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using benzylamine as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins by resazurin dye-based fluorescence assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 426.74, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: KHPJXXKOLMERFI-AUBGXQRDSA-N
Target: Erythropoietin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P19235
Assay: Agonist activity at EPO receptor in human TF1 cells assessed as induction of cell proliferation after 48 hrs by MTT assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 2325.82
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)c1
InChIKey: UKDYAWHJWKZVGF-WGOQTCKBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using H-Gly-Pro-AMC as substrate
Measurement: IC50 = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 454.52, ALogP 5.59, HBA 8, HBD 1, PSA 96.02, QED 0.23
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCC(=O)NO)ccc32)c(O)cc1O
InChIKey: BKMCSLGYOKTTTN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-geldanamycin binding to HSP90alpha (unknown origin) after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 427.46, ALogP 2.65, HBA 6, HBD 5, PSA 139.2, QED 0.35
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cnccc2o1
InChIKey: QTQBIHJOILZFEJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 425.6, ALogP 6.76, HBA 5, HBD 1, PSA 68.02, QED 0.29
Compound (SMILES): COC(=O)Nc1ccccc1NC(=O)Nc1ccc(CCNC[C@H](O)COc2cccc3[nH]ccc23)cc1
InChIKey: IRIAXKGHANQKIV-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Antagonist activity at human beta3 adrenergic receptor expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of isoproterenol-induced intercellular calcium mobilization pre-incubated for 10 mins before isoproterenol addition by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.616 nM (pChEMBL 8.579999923706055)
Descriptors: MW 517.59, ALogP 4.56, HBA 6, HBD 6, PSA 136.74, QED 0.16
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC(O)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: FWTLOBMVRJQGSN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Agonist activity at human GABA-B1/B2 receptor expressed in HEK293/Cre-luc cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 3 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.43, ALogP 3.06, HBA 4, HBD 1, PSA 74.68, QED 0.77
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2ccc(SCc3n[nH]c(-c4ccccc4)n3)cc2)c1
InChIKey: VQVRTNICGODKRH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild type recombinant human RET using peptide as substrate by fluorimetric analysis
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 443.53, ALogP 5.61, HBA 5, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): NC(=O)c1cccc2c(NCc3ccc(C(F)(F)F)cc3)nnnc12
InChIKey: JDWUAKHCTALMJR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of N-terminal 6His-tagged human recombinant p70S6K T412E mutant (1 to 421 residues) in Sf21 insect cells using FITC-AHA-AKRRRLSSLRA-OH substrate peptide incubated for 90 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.3, ALogP 2.75, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: YXWYQGFELDSCLG-UHFFFAOYSA-N
Target: Aspartate aminotransferase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P17174
Assay: Inhibition of GOT1 (unknown origin) using aspartate and alpha-ketoglutarate as substrate after 20 mins by MDH1 enzyme-coupled fluorescence assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 354.84, ALogP 4.18, HBA 2, HBD 2, PSA 51.37, QED 0.73
Compound (SMILES): Cn1nc(C(=O)NC2CCC2)c2ccc(Nc3n[nH]c4cccnc34)cc21
InChIKey: WFBBBHNOOAQNAB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGluR4 expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium flux preincubated for 2.5 mins followed by glutamate addition by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 361.41, ALogP 2.87, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): O=C(C1CCSCC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: CPPUMNHDPYQFFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.52, ALogP 5.58, HBA 7, HBD 0, PSA 67.15, QED 0.33
Compound (SMILES): CC(C)Cc1ccc2nn(C)cc2c1NS(=O)(=O)c1ccc(CCCOC[C@@H]2CCCN2C)cc1
InChIKey: NALVPJDLIXJZMX-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 498.69, ALogP 4.62, HBA 6, HBD 1, PSA 76.46, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: GXTZIFCXHWRDJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.44, ALogP 5.85, HBA 7, HBD 0, PSA 76.38, QED 0.33
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(CC)OC(=O)CNC(=O)CCCCCCC(=O)O
InChIKey: PXVNZGGLKJLEOS-YTTGMZPUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected High5 insect cells using Boc-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 605.64, ALogP 3.44, HBA 10, HBD 3, PSA 174.12, QED 0.16
Compound (SMILES): CC(=O)N1CCN(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)c2ccc(C)s2)CC1
InChIKey: PWEMXSRWMWBVKF-NDBXHCKUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 87.9 nM (pChEMBL 7.059999942779541)
Descriptors: MW 541.77, ALogP 4.25, HBA 7, HBD 1, PSA 86.6, QED 0.57
Compound (SMILES): C=CC(=O)NCc1cccc(-c2ccc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)c1
InChIKey: CRSVKQFFZPGSSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as reduction in intracellular calcium level incubated for 1 hr measured for 180 secs by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.54, ALogP 3.61, HBA 3, HBD 4, PSA 108.21, QED 0.45
Compound (SMILES): O=S(=O)(C1CC1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: MGRJTIAYVGJYBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.45, ALogP 4.4, HBA 7, HBD 0, PSA 84.22, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JZVUAKBCTNDAJX-NPBSHTHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 129.5 nM (pChEMBL 6.889999866485596)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)Cc2ccc(F)cc2)s1
InChIKey: NGKRMJUXNUUQGJ-QYOOZWMWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of RANTES-induced calcium flux preincubated for 10 mins followed by RANTES addition by fluo-4AM-based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 523.72, ALogP 5.88, HBA 6, HBD 1, PSA 63.05, QED 0.38
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cc(C(F)(F)F)ccc2o1
InChIKey: WGPPUYGJOSFLON-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.61, ALogP 8.38, HBA 4, HBD 1, PSA 55.13, QED 0.23
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2c(N(C)C)cccc2o1
InChIKey: JXGAGOWRZYHUBP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 467.68, ALogP 7.43, HBA 5, HBD 1, PSA 58.37, QED 0.23
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC#N)cc1OC2(C)C
InChIKey: BPUPSNATXJVJDE-WGCRICIGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from recombinant human Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 368.48, ALogP 5.05, HBA 5, HBD 1, PSA 74.84, QED 0.34
Compound (SMILES): CC(C)(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1
InChIKey: DRSIGQHDBWBTNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hrs by fluorescence method
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 359.43, ALogP 2.11, HBA 6, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(Nc2ncnc3c(Nc4ccc(S(C)(=O)=O)cc4)ncnc23)CC1
InChIKey: NKKRTNPGVGPZRI-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells assessed as cAMP accumulation after 1 hr by ultra LANCE assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 499.6, ALogP 3.38, HBA 10, HBD 2, PSA 139.3, QED 0.54
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: NOMWPEMVQQDWAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 338.38, ALogP 0.77, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2c(CO)cccc2o1
InChIKey: VGXSVDVIPCKNNY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.64, ALogP 6.86, HBA 5, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCCCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: BDHSWFJGPZRHLH-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKAalpha (1 to 351 residues) (unknown origin) using Leu-Arg-Arg-Ala-Ser-Leu-Gly as substrate by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.58, ALogP 4.64, HBA 6, HBD 1, PSA 67.35, QED 0.5
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCCCSc1nc2cccc(CO)c2o1
InChIKey: KNBOYAKGPVPQCJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 454.64, ALogP 6.86, HBA 5, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CCCSc1nc2ccccc2[nH]1
InChIKey: KDJYGFIPWJQZFO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of ACAT1 in mouse J774 cells assessed as reduction in esterified cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.57, ALogP 6.32, HBA 3, HBD 2, PSA 57.78, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1F)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: LAYGGNYZYRUWHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation spectrometry
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 562.44, ALogP 6.28, HBA 6, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): C[C@H](Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CC1
InChIKey: LSMKBOZJAWCJNL-NSHDSACASA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of SOS1 in human HeLa cells assessed as increase in RAS-GTP levels after 30 mins by pull-down assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.83, ALogP 5.38, HBA 4, HBD 2, PSA 49.84, QED 0.64
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: DBSMLQTUDJVICQ-CJODITQLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human N-terminal FLAG-tagged PRMT5 (2 to end) expressed in HEK293 cells using biotinylated H2A as substrate measured after 60 mins in presence of SAM by high throughput mass spectrometer assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)=C(c1ccccc1)C2=O
InChIKey: TUVHGAJXXUFXAB-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of recombinant human AlkBH3 assessed as reduction in formaldehyde release using 40-mer single N3-meC as substrate incubated for 60 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.37, ALogP 5.15, HBA 1, HBD 0, PSA 17.07, QED 0.64
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\c1cccc(Br)c1)C4=O
InChIKey: IAJWSTPGGQJVJP-GQYLSGJXSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant Tdp1 (unknown origin) using 5'-(5,6 FAM-aac gtc agg gtc ttc c-BHQ1)-3' as substrate measured every 55 secs for 8 mins by fluorimetric assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 509.31, ALogP 4.6, HBA 7, HBD 2, PSA 110.13, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: JFMARFZTWCRLFB-WSMYLDHUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of THC-ketone from human ERalpha LBD (304 to 554 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 1888.28
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NCC4CCOCC4)nc4c3ccn4C)cn2)n1
InChIKey: XMEDWPYUAUNGKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat M1 receptor expressed in CHO cells assessed as increase in calcium mobilization measured after 2.5 mins by Fluo-4-AM dye based assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 444.54, ALogP 3.12, HBA 7, HBD 1, PSA 86.86, QED 0.49