lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1cccc(C#N)c1)C(=O)c1ncccc1C2=O
InChIKey: VFUIQWKGVBFBKB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.31, ALogP 2.85, HBA 7, HBD 0, PSA 110.26, QED 0.4
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2cnc(CC(=O)O)c2)cc(OC)c1C
InChIKey: FUEJPQSVWHPMDO-FNZWTVRRSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 452.55, ALogP 4.21, HBA 6, HBD 2, PSA 93.81, QED 0.43
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)N=C2SCCN12
InChIKey: IRTUCEKNLHYDDY-BOPFTXTBSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at recombinant human GPR18 expressed in CHO cells assessed as increase in beta-arrestin recruitment incubated for 60 mins measured for 1 sec by luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.86, ALogP 4.2, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(/c1ncc[nH]1)c1ccc(Cl)cc1Cl
InChIKey: NDFKUNAQQLTNGS-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 519.39, ALogP 5.09, HBA 4, HBD 4, PSA 107.11, QED 0.27
Compound (SMILES): COc1ncc(-c2cc(OC3CCCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LCKPXRGDNVKPOQ-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 by Kinase-Glo assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.58, ALogP 4.99, HBA 8, HBD 2, PSA 129.32, QED 0.33
Compound (SMILES): CC(=O)Nc1ncnc(N2CCCC(NC(=O)c3cccc(C(F)(F)F)c3)C2)c1-c1ccccc1
InChIKey: KIIMLRTXAMGBLB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human mitotic kinesin Eg5 motor domain (1 to 368 residues) assessed as reduction in steady-state basal ATPase activity using ATP as substrate by pyruvate kinase/lactate dehydrogenase enzyme coupled assay
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.49, ALogP 4.52, HBA 5, HBD 2, PSA 87.22, QED 0.56
Compound (SMILES): CC[C@@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-CQSZACIVSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(F)cc3F)c2F)CC1
InChIKey: TUQLJNFZIBTSAE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by LANCE assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.44, ALogP 3.65, HBA 7, HBD 1, PSA 85.81, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(O[C@@H](C)c2ccccc2)c(Cl)c1
InChIKey: VEJOPZILHCUNGU-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human His6-tagged RORgammat LBD (264 to 518 residues) assessed as reduction in biotinylated RIP140 co-activator recruitment after 1hr by TR-FRET assay
Measurement: IC50 = 4733 nM (pChEMBL 5.329999923706055)
Descriptors: MW 289.76, ALogP 4.44, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1
InChIKey: YEUFFJBHCLNGAD-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 452.56, ALogP 4.75, HBA 2, HBD 4, PSA 86.02, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4[nH]ncc4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: YQMNQZDDRYQFJG-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 498.54, ALogP 2.84, HBA 7, HBD 4, PSA 145.77, QED 0.22
Compound (SMILES): C/C(=C/C=C/CCO)C[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](Cl)CCN12
InChIKey: VHNNDXMHAPLFIS-VQZDQMHOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using SKT S2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 345.87, ALogP 0.8, HBA 5, HBD 4, PSA 84.16, QED 0.44
Compound (SMILES): CC(=O)N1CCC(C[C@@H](c2nc3cc(F)ccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: WMJZDDCDNNZWPX-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 569.64, ALogP 5.66, HBA 6, HBD 0, PSA 87.98, QED 0.27
Compound (SMILES): NCCCCN(Cc1cc2ccccc2cn1)C[C@H]1Cc2ccccc2CN1
InChIKey: KFPMIJKGKHDSQV-XMMPIXPASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 3307 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.53, ALogP 3.49, HBA 4, HBD 2, PSA 54.18, QED 0.59
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2ccc(C)[nH]c2=O)c1Cl)C1CCOCC1
InChIKey: JGODQNHXSXGZBZ-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 443.93, ALogP 4.02, HBA 5, HBD 2, PSA 87.57, QED 0.6
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCOCC1
InChIKey: YUJKPGQGVBPUDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.41, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.76
Compound (SMILES): CCNC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: OMLLDMWWOBOZOL-AFARHQOCSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 443.56, ALogP 4.31, HBA 6, HBD 2, PSA 98.87, QED 0.59
Compound (SMILES): Fc1ccc(N2CCN(CCNc3cncc(Cl)n3)CC2)cc1
InChIKey: RWFLVFYYRNZUGQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.81, ALogP 2.5, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CC(C)[C@H](Nc1nccc(Nc2cccc(CN)c2)n1)C(=O)O
InChIKey: JHRWBDMLCKJMJG-AWEZNQCLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of recombinant complement factor D catalytic domain (unknown origin) using Z-Lys-thiobenzyl as substrate pretreated for 1 hr followed by substrate addition by 2,4-dinitrobenzenesulfonyl-2,7-desmethyl-fluorescein probe based spectrofluorimetric thioesterolysis assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 315.38, ALogP 2.2, HBA 6, HBD 4, PSA 113.16, QED 0.62
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)C)cc1.Cl
InChIKey: AQFXPLLCLGDLAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 155.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 302.4, ALogP 0.33, HBA 5, HBD 3, PSA 87.66, QED 0.64
Compound (SMILES): COc1cc(-n2cc(CN3CCN(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MYBIYOGYGXIDJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human N-terminal GST-tagged ROS1 cytoplasmic domain (1883 to 2347 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 612.16, ALogP 4.14, HBA 12, HBD 2, PSA 130.4, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(C2=NCCN2c2ccccc2)cc1
InChIKey: QXGWYHOBBBQCNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3912.1 nM (pChEMBL 5.409999847412109)
Descriptors: MW 301.37, ALogP 1.6, HBA 4, HBD 1, PSA 75.76, QED 0.94
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccco2)cc1
InChIKey: UMMWZPCPUKQVFM-HEHNFIMWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 419.48, ALogP 2.22, HBA 7, HBD 2, PSA 131.83, QED 0.45
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: JOKDUJYLRRCMRY-PZMAVKSXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 957.15, ALogP -0.88, HBA 10, HBD 10, PSA 320.21, QED 0.06
Compound (SMILES): Cl.Cl.NCC#Cc1cnccc1-c1ccoc1
InChIKey: ICLQIWQIYDYVTP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 198.22, ALogP 1.65, HBA 3, HBD 1, PSA 52.05, QED 0.71
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(C3)C2C1
InChIKey: VJMSNBQMSAFRGS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human full-length 11beta-HSD2 expressed in HEK293 cells using cortisol as substrate after 2 hrs by LC-MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 247.38, ALogP 3.07, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccccc3C)cc1C(N)=O)C2=O.[Br-]
InChIKey: FIVSKNCUFNZLBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 9115 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.51, ALogP 3.43, HBA 3, HBD 1, PSA 73.27, QED 0.63
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccccc3F)cc2)n1
InChIKey: DNZYFEKYHPAIRX-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 16.77 nM (pChEMBL 7.78000020980835)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: KVIWNLJOYKTJEH-OUNHMDOCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 3471.8
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccco3)SC[C@H]2C(=O)O)cc1
InChIKey: QUZDZTQMVADORW-LAUBAEHRSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 409.46, ALogP 4.3, HBA 5, HBD 1, PSA 79.98, QED 0.68
Compound (SMILES): COc1ccc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)cc1
InChIKey: KQEBVHBFIFTJGM-MHWRWJLKSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 402.83, ALogP 3.27, HBA 6, HBD 1, PSA 82.06, QED 0.59
Compound (SMILES): CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: VVNMAGPTISCCKR-AHRLGDBFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 3695.12
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O
InChIKey: LMBTUDWAYBYLFI-FHEDRCCMSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human biotin-labeled Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by biolayer interferometry
Measurement: Kd = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1247.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: BUJQBQKGWYDIAF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 379.72, ALogP 4.44, HBA 4, HBD 0, PSA 67.16, QED 0.74
Compound (SMILES): C[C@]12CC[C@H](n3ccnn3)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc4ccncc4c3)CC[C@@H]12
InChIKey: CWOPMJKYTAVWCE-IIDDIWEJSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 454.66, ALogP 7.19, HBA 4, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): COc1cccc(Nc2nc(-c3cccnc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: ZBRTWSUCWFIGDC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 373.37, ALogP 4.35, HBA 7, HBD 1, PSA 103.07, QED 0.41
Compound (SMILES): CC(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: GZYIFKUGVKPPRN-QXQSKMGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 470.7, ALogP 7.49, HBA 2, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Cc1c2c(=O)oc3ccc([N+](=O)[O-])cc3c2nn1-c1ccccc1
InChIKey: OWBAXBOGFXPYNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.29, ALogP 3.35, HBA 6, HBD 0, PSA 91.17, QED 0.32
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc([N+](=O)[O-])cc1)C(=O)c1ncccc1C2=O
InChIKey: DMSGAIJYQBEBPQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) using 5'-[32P]-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 378.3, ALogP 2.89, HBA 8, HBD 0, PSA 129.61, QED 0.23
Compound (SMILES): Cc1c(Br)cnc(OCc2ccc(F)cc2)c1C(=O)NC1CCCCCC1
InChIKey: CWTGHHSTVKDLKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.34, ALogP 5.32, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CC(=O)C1=CN(Cc2cccc(Cl)c2)C=CC1CC1Cc2cc(F)ccc2C1=O
InChIKey: JHCQBTJLDRVOEU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.89, ALogP 5.34, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QAAQQTDJEXMIMF-YZXCLFAISA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 318.5, ALogP 4.31, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): N#Cc1ccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)cc1
InChIKey: WNIJDUKFUNALKX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ATPase activity of ABCG2 (unknown origin) expressed in High Five insect cell membranes by ascorbic acid ammonia molybdate reaction based colorimetry
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 367.37, ALogP 4.82, HBA 6, HBD 1, PSA 104.74, QED 0.41
Compound (SMILES): CCN(CC)CCCOc1nc2c3cc4c(cc3ccc2c2cc(OC)c(OC)cc12)OCO4
InChIKey: SUCSDSLCJVNKGB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant human TDP1 using 5'-32P-labeled N14Y as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 462.55, ALogP 5.4, HBA 7, HBD 0, PSA 62.28, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@H]3NC(=O)CCN(C)C)cc2c1
InChIKey: IVSKBLPKDGJOST-NZQKXSOJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.51, ALogP 2.94, HBA 3, HBD 3, PSA 77.23, QED 0.59
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)cs1)C1(c2ccc3c(c2)OCO3)CC1
InChIKey: GCCMVCIAKWZJHV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 380.43, ALogP 3.91, HBA 6, HBD 2, PSA 80.68, QED 0.72
Compound (SMILES): COc1ccc(C(O)CCN2CCc3cc(OC)c(OC)cc3C2)c(OC)c1
InChIKey: NWFHEKGJBBFSSM-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma-2 receptor in Sprague-Dawley rat liver membranes after 120 mins in presence of (+)-pentazocine by microbeta scintillation counting method
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.48, ALogP 3.2, HBA 6, HBD 1, PSA 60.39, QED 0.75
Compound (SMILES): Cc1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: ZNWNRZNMXPXZJU-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.18
Compound (SMILES): Oc1ccc(/C=N/CCn2ccc3ccccc32)c(O)c1
InChIKey: HXDQMGCDIOQLMB-LDADJPATSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE 1 (unknown origin) using 500 nM of Rh-EVNLDAEFK-Quencher as substrate after 1 hr by FRET assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 280.33, ALogP 3.17, HBA 4, HBD 2, PSA 57.75, QED 0.72
Compound (SMILES): Oc1ccc(Nc2cncc(N3CC4CC(C3)N4)c2)cc1
InChIKey: LKOFWOBOOSHEEE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): CC(C)(C)[C@@H](CF)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: IKXXNANBPFEGKO-GMXVVIOVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 359.41, ALogP 1.67, HBA 5, HBD 1, PSA 86.75, QED 0.66
Compound (SMILES): COc1ccc2nc(N3CCCCCC3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: JIGBBJLFUUUTRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.48, ALogP 4.36, HBA 6, HBD 2, PSA 78.96, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cc(Cl)c4ccccc4n3)CC1)C2
InChIKey: HGEXYRKZAHOORK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by UV-Vis spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.99, ALogP 5.56, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): NC(=O)c1c[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)ccc1C(=O)c1ccncc1
InChIKey: SURAWYIAXPVHGO-XDBKRARRSA-O
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA I21V mutant using trans-2-decenoyl-CoA as substrate by spectrophotometric analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 769.53, ALogP -2.39, HBA 19, HBD 8, PSA 348.22, QED 0.04
Compound (SMILES): N#Cc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: SCRKBSLIBXIKKM-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using HDL as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 333.35, ALogP 2.62, HBA 4, HBD 2, PSA 109.11, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1N1CCOCC1
InChIKey: PCNKRRODCJPOJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.6, ALogP 4.33, HBA 10, HBD 3, PSA 118.46, QED 0.27
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(SCCN4CCOCC4)nc3C)n2)c(OC)c1
InChIKey: YXBIBEBGRUYDPM-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 473.62, ALogP 4.09, HBA 10, HBD 1, PSA 81.63, QED 0.46
Compound (SMILES): CCn1nc(C)cc1Nc1nc(C)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12
InChIKey: NCEFWPKNASSXRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 431.5, ALogP 4.97, HBA 8, HBD 2, PSA 106.68, QED 0.4
Compound (SMILES): O=c1nc(OCCOc2ccccc2)ccn1-c1ccc(F)c(F)c1
InChIKey: RLBBKIIKOLHGAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3 receptor expressed in TREX cells coexpressing Galpha15 assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 2.6 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 344.32, ALogP 2.97, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc([Se]CC(O)COCc2ccccc2)cc1
InChIKey: BVXMBPJDDZCZNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 400.36
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](CC)C[C@@]21C
InChIKey: CIUYFFKCKVMDHE-UFEFDCGUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.49, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)OCn1cc(F)c(=O)[nH]c1=O.Cl
InChIKey: PDPAMBMCZNAPSO-LPZNKSAJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of porcine kidney CD13 using L-leucine-p-nitroanilide as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 450.47, ALogP -0.36, HBA 8, HBD 4, PSA 156.51, QED 0.36
Compound (SMILES): CCC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-n5cccn5)cc4c32)ccc1C
InChIKey: PBMXZMWSHNTUPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.48, ALogP 4.38, HBA 6, HBD 1, PSA 81.81, QED 0.44
Compound (SMILES): Cc1nnn2c1-c1ccc(C(=O)NS(=O)(=O)c3ccccc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: ZDMWQHIIHYYGIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.98, ALogP 4.18, HBA 7, HBD 1, PSA 97.19, QED 0.46
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2cc(F)cc(F)c2)C(=O)N[C@@H]3C1
InChIKey: SKFQTAXUNYRDMP-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 406.39, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC4CCCCC4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: PEIYHGIZJQATLS-ZWPUOCBDSA-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 at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3738.51
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)OCC
InChIKey: JWEWCJIKBAXRBJ-BQYQJAHWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 < 10 nM (pChEMBL 8)
Descriptors: MW 577.7, ALogP 5.84, HBA 9, HBD 0, PSA 85.22, QED 0.14
Compound (SMILES): Clc1ccccc1-c1nc2c(NCC3CCNCC3)ncnc2o1
InChIKey: CYMXEWSAQIMSOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.82, ALogP 3.35, HBA 6, HBD 2, PSA 75.87, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1c(O)cc(-c2cccc(Cl)c2)n2ncnc12
InChIKey: FHXAZIRZQXEKGQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.73, ALogP 1.57, HBA 6, HBD 3, PSA 116.82, QED 0.66
Compound (SMILES): CN(CCCNC(=O)c1cccc(Cl)c1Cl)Cc1ccccc1
InChIKey: NXKFVTNHLNZYJK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from S2R in human Jurkat cell membranes after 1 hr in presence of (+)-pentazocine by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.28, ALogP 4.25, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2cnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: SDNGUWKKARNBMG-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 615.64, ALogP 2.81, HBA 9, HBD 2, PSA 180.71, QED 0.24
Compound (SMILES): C#CCN(C)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: VFBYGRIXBHEZMJ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BuChE in rat serum using butyrylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 343.46, ALogP 1.08, HBA 6, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): Nc1nnsc1-c1ccccc1
InChIKey: JUOLCCPPLUYATM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 177.23, ALogP 1.79, HBA 4, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccc(F)cc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: IDBTZXNIEYOUFN-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 582.69, ALogP 5.8, HBA 6, HBD 2, PSA 91.62, QED 0.15
Compound (SMILES): O=C(Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1)Nc1ccc(CN2CCC(O)CC2)cc1
InChIKey: LBJUQENGWONWHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 = 352.5 nM (pChEMBL 6.449999809265137)
Descriptors: MW 597.12, ALogP 6.8, HBA 7, HBD 4, PSA 115.55, QED 0.15
Compound (SMILES): O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCc2ccccc2C1
InChIKey: XAPSINUNBDPEQI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 88300 nM (pChEMBL 4.050000190734863)
Descriptors: MW 348.36, ALogP 4.05, HBA 4, HBD 0, PSA 76.59, QED 0.53
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1C1CCCC1
InChIKey: NMVMZFAZMNUQMX-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 17.41 nM (pChEMBL 7.760000228881836)
Descriptors: MW 460.58, ALogP 4.06, HBA 6, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccccc34)c12
InChIKey: MQUZTKXBCFOZRW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 453.51, ALogP 5.33, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccc1F.Cl
InChIKey: JMPGDAKPGITRDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3cc4ccccc4o3)nc2cc1OCCCN1CCCC1
InChIKey: GYWSZPPSPBAWHB-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 514.67, ALogP 6.03, HBA 7, HBD 1, PSA 63, QED 0.27
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: UHXSTTRUCZHDJW-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 1165.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3cccc(F)c3)C2=O)CC1.Cl
InChIKey: CANVNDRZRVVCMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 18290 nM (pChEMBL 4.739999771118164)
Descriptors: MW 456.52, ALogP 1.78, HBA 6, HBD 2, PSA 85.35, QED 0.62
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(NC)nc1
InChIKey: UEHGHDJPDQDZPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2 peptide substrate by FRET based Z'-Lyte assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.6, ALogP 4.5, HBA 6, HBD 2, PSA 73.39, QED 0.45
Compound (SMILES): CO[C@@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: LLKJOBMNGQUGKE-BRVRNLPISA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 391.56, ALogP 4.91, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): O=C(c1nn2c(c1-c1cccc(Cl)c1)OCCC2)N1CCC1
InChIKey: CRKMXHLUZCJURN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1
Measurement: IC50 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 317.78, ALogP 2.83, HBA 4, HBD 0, PSA 47.36, QED 0.86
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCCC(=O)Nc1ccccc1N
InChIKey: HRHIMNJCOWFUGR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 742.79, ALogP 10.51, HBA 5, HBD 3, PSA 109.05, QED 0.09
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1
InChIKey: BNHKKAWGNKMZHC-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV A2 fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.51, ALogP 3.77, HBA 5, HBD 2, PSA 63.41, QED 0.69
Compound (SMILES): CNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: RZLGGVDLRFPCDN-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 by stopped flow CO2 hydrase assay
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.49, ALogP 0.27, HBA 6, HBD 4, PSA 130.75, QED 0.45
Compound (SMILES): COc1c(O)cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc1O
InChIKey: GMGRYHOHJJROMP-BODNZJIQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Noncompetitive inhibition of human neutrophil elastase using varying levels of MeOSuc-AAPV-pNA as substrate measured after 30 mins by double-reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 454.52, ALogP 5.46, HBA 7, HBD 4, PSA 116.45, QED 0.41
Compound (SMILES): Cc1noc(CNC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1
InChIKey: DKFKIHZPQKGGTE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 420.88, ALogP 3.07, HBA 6, HBD 2, PSA 114.19, QED 0.63
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OC(F)(F)C(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: NUPDMUKKVYYVHE-HZPDHXFCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 531.34, ALogP 3.94, HBA 7, HBD 2, PSA 111.72, QED 0.57
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)CC4)cc3)cc2n1
InChIKey: CVZVOBCDVVBZMC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 559.47, ALogP 6.27, HBA 5, HBD 3, PSA 110, QED 0.2
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: RARAMGIQFJHXBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.49, ALogP 5.99, HBA 6, HBD 2, PSA 97.42, QED 0.41
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)O
InChIKey: JYQQNGYRZAHKLX-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 577.66, ALogP 5.09, HBA 9, HBD 1, PSA 113.29, QED 0.16
Compound (SMILES): Cn1ccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cc1=O
InChIKey: GXGRNWVRDQTYLG-KWQFAZJVSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): Cn1cc(-c2ccc(N([C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)S(C)(=O)=O)cc2)cn1
InChIKey: VJFZHLXFXHOTLG-AQYVVDRMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 450.57, ALogP 3.54, HBA 7, HBD 1, PSA 103.91, QED 0.62