lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1cc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c(=O)c2cc(-c3ccco3)ccc21
InChIKey: HEJGFTRDUXNSMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK cells by competitive binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 483.61, ALogP 6.97, HBA 6, HBD 0, PSA 74.06, QED 0.27
Compound (SMILES): CN1CCN(Cc2cc3ccccc3o2)CC1
InChIKey: ZUQAKIBSJIYZTF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 0, PSA 19.62, QED 0.79
Compound (SMILES): CNc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: WJIOBQOZGBRDLP-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 378.8, ALogP 1.6, HBA 7, HBD 2, PSA 93.32, QED 0.7
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CC2(C1)CN(c1ccc(F)cn1)C2
InChIKey: NIKSUQJKLCBBOJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.46, ALogP 3.44, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): CCCN(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)C(=O)c1ccccc1
InChIKey: PMLMARMRSAEQFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5H1A receptor expressed in HEK293 cells incubated for 60 mins by Eu-cAMP tracer based LANCE ultra cAMP assay
Measurement: EC50 = 451.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.41, ALogP 5.06, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(CCO)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CIHHVWQFUJGINB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 529.65, ALogP 3.97, HBA 9, HBD 3, PSA 107.78, QED 0.24
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N([C@@H](C)c1ccc(F)cc1)C2
InChIKey: VDVXAZJBPVHKHO-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.53, ALogP 6.46, HBA 3, HBD 1, PSA 61.88, QED 0.33
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-c4cncn4C)cc(C(C)C)nc23)c1Cl
InChIKey: LQMIVDIAZXZEPL-QHCPKHFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 616.57, ALogP 5.54, HBA 7, HBD 1, PSA 106.42, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IYLKYCXKIPAUBE-PBLIPAAASA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 2053.48
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)nccc5[nH]4)c3c2)c1)C1CC1
InChIKey: OZKGVTULPZJHCM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.51, ALogP 5.72, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@H]([C@H](O)[C@H](O)CO)O1
InChIKey: GEGPMWUYMRCINJ-LRGKAINGSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human NEU3 expressed in HEK293A cells as substrate incubated for 1 hr by spectrofluorometric analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 345.23, ALogP -2.52, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCCC[C@H]1C(=O)Nc1nc2cc3c(cc2s1)OCCO3
InChIKey: XLSQVBRMGFLMGL-NSHDSACASA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Allosteric antagonist activity at eFYP-tagged human NPY4R expressed in COS7 cells co-expressing Gqi5-alpha assessed as inhibition of PP-induced Ca2+ flux by Fluo-2 AM dye based fluorescent assay relative to control
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.48, ALogP 1.82, HBA 7, HBD 1, PSA 97.83, QED 0.85
Compound (SMILES): CC[C@H](C)[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](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)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(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-HWWUQLRNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 4217.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: PYDPWXBBGPHHHN-DLGKLPKTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Competitive binding affinity to human MDM2 assessed as displacement of p3-BPf peptide by fluorescence polarization competitive binding assay
Measurement: Ki = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1919.17
Compound (SMILES): Cn1nc(-c2ccc(OCC34CCC(O)(CC3)CC4)c(F)c2)c2cnc(N)nc21
InChIKey: LYETXVFKGDZVBY-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse splenocytes assessed as inhibition of CpG1585-induced IL6 production
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 397.45, ALogP 3.22, HBA 7, HBD 2, PSA 99.08, QED 0.7
Compound (SMILES): Nc1ccccc1NC(=O)Cc1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DYZDPPLEIVDWAH-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK1/cyclin A2 expressed in Sf9 cells incubated for 10 mins by ADP-Glo reagent assay
Measurement: IC50 = 12580 nM (pChEMBL 4.900000095367432)
Descriptors: MW 523.38, ALogP 4.98, HBA 5, HBD 5, PSA 142, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H]2CN(c3cncc4c3CCNC4)CCN21
InChIKey: RPHHNWILYSFFFK-WIYYLYMNSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB and AP-1 activation measured after 20 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.57, ALogP 2.55, HBA 7, HBD 1, PSA 71.32, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ncc(-c3cccc([N+](=O)[O-])c3)s2)cc1
InChIKey: GYPGZXIKOLUMCR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 375.43, ALogP 3.83, HBA 6, HBD 1, PSA 102.2, QED 0.54
Compound (SMILES): N#Cc1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIKey: WBOMABYGDYZTPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 441.54, ALogP 2.08, HBA 8, HBD 0, PSA 107.26, QED 0.6
Compound (SMILES): C[C@H](CN1CCOCC1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: HRZBUHAVTBTHTM-HXUWFJFHSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 520.65, ALogP 4.3, HBA 8, HBD 0, PSA 64.38, QED 0.37
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCN(c3ncc(CC)cn3)CC1)c(=O)n2C
InChIKey: MVBVVJLIPZFEJZ-JOCHJYFZSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at CREB-LBD and Gal4-DBD fused recombinant human GPR119 expressed in HEK293 cells by firefly luciferase assay
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.7, ALogP 0.41, HBA 12, HBD 1, PSA 123.34, QED 0.4
Compound (SMILES): c1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: NRGSOEWEERTHFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2nc(C)no2)cc1
InChIKey: KBGNHLQDTRINMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.51, ALogP 4.82, HBA 6, HBD 1, PSA 97.14, QED 0.49
Compound (SMILES): N[C@H]1CCN[C@@](CCCCB(O)O)(C(=O)O)C1
InChIKey: XMBOQSCEOFRXBH-WCBMZHEXSA-N
Target: Arginase-2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P78540
Assay: Inhibition of human recombinant arginase 2 expressed in Escherichia coli using thioarginine by Ellman's assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.1
Compound (SMILES): C#CCCCCNC(=O)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: LJXUIGAKKJZVNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 378.4, ALogP 2.2, HBA 8, HBD 2, PSA 115.17, QED 0.39
Compound (SMILES): N#Cc1cnc2c(OCC3CCOC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: XTBDBZIBVDAAEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.5, ALogP 3.99, HBA 6, HBD 0, PSA 61.62, QED 0.61
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1
InChIKey: LEDMFKVVMMVZFP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 365.5, ALogP 4.52, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccccc3OC(F)F)ccc12
InChIKey: CZGAFOKYCXXBRN-RMKNXTFCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.34, ALogP 4.35, HBA 4, HBD 1, PSA 68.54, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(NC(=O)c6c(F)cccc6F)c5)cc34)cn2)CC1
InChIKey: XTAVRINAOUYGSM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 568.59, ALogP 4.55, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: WHKHUSATVXGVFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 1988 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.45, ALogP 2.63, HBA 5, HBD 1, PSA 57.7, QED 0.77
Compound (SMILES): c1ccc(CCNC2CCc3ccccc3C2)cc1
InChIKey: XHFCBMUSCBBMJR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 251.37, ALogP 3.38, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: JHCHYBNTDMCXJL-BPAOWUMVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 898.06, ALogP -0.45, HBA 11, HBD 13, PSA 335.53, QED 0.03
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)c2cc(OCc3ccccc3)cc(OCC3CC3)c2)COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: PDNPXPCPRGBKIL-AHWWRMAYSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 835.01, ALogP 2.58, HBA 10, HBD 4, PSA 193.94, QED 0.26
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: CSAIUVJBLQFTNH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human acetylcholinesterase using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured at 2 mins interval by Ellman's method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 457.46, ALogP 4.57, HBA 6, HBD 0, PSA 83.94, QED 0.25
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)c3)ccc12
InChIKey: XCHCIVYQULUSFP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 using KKSRGDYMTMQIG as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 535.57, ALogP 6.01, HBA 6, HBD 2, PSA 69.73, QED 0.32
Compound (SMILES): COc1ncc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: HFDGVAZLABKEEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.56, ALogP 3.68, HBA 9, HBD 1, PSA 106.54, QED 0.41
Compound (SMILES): CCN(Cc1ccccc1)C(=O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
InChIKey: DVNQIXLRPODSKH-FSMDLUNWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 571.85, ALogP 9.63, HBA 3, HBD 1, PSA 49.77, QED 0.19
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: JCIOVXGSDYPLCL-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 627.75, ALogP 2.25, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccc(N)nc3)oc12
InChIKey: GPLYKMHWSQLSOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(F)c(N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1C
InChIKey: KNNAGQYMQLJJQC-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin)
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 505, ALogP 5.93, HBA 5, HBD 3, PSA 85.94, QED 0.28
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(-c4ccn[nH]4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: PQBVZOZDXDLAAC-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 413.49, ALogP 3.43, HBA 6, HBD 2, PSA 105.2, QED 0.53
Compound (SMILES): Cc1cccc(Cc2nc3c(Cl)c(O[C@H]4CC[C@@H](C(=O)O)CC4)ccc3n2C)c1
InChIKey: LXBXFZQMWOEXAO-CALCHBBNSA-N
Target: Long-chain-fatty-acid--CoA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33121
Assay: Inhibition of recombinant human ACSL1 assessed as reduction in acetyl-coA prodution incubated for 90 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.92, ALogP 5.15, HBA 4, HBD 1, PSA 64.35, QED 0.63
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: ITNWMLCBAZGWRJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 483.19, ALogP 4.07, HBA 4, HBD 2, PSA 87.25, QED 0.39
Compound (SMILES): CNc1ccn2ncc(-c3cccc(OC)c3)c2n1
InChIKey: ZJCYAMJZCUOTFJ-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.29, ALogP 2.45, HBA 5, HBD 1, PSA 51.45, QED 0.78
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CC(O)C3)c2n1
InChIKey: QJMSOLBVHUXFJN-LLVKDONJSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of Trk-B (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 402.41, ALogP 2.41, HBA 6, HBD 2, PSA 86, QED 0.7
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: DZIXRHJRLCGYPK-HXUWFJFHSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 461.52, ALogP 3.52, HBA 8, HBD 4, PSA 125.47, QED 0.38
Compound (SMILES): O=[N+]([O-])CC(Cc1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: GKQGDPUISOETSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.43, ALogP 5.44, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CN2CC[C@@H](O)C2)c1
InChIKey: RDUWCCFSGRGLPM-XJFCNFDWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD1/PD-L1 preincubated with PD-L1 for 1 hr followed by incubation with PD1 for 1 hr by ELISA
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 570.06, ALogP 6.62, HBA 6, HBD 1, PSA 78.61, QED 0.26
Compound (SMILES): O=C(Nc1ccc2c(c1)C1(CCSCC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1)c1cccnc1
InChIKey: KDEJEQAGTXAQOD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 523.66, ALogP 5.23, HBA 5, HBD 1, PSA 79.37, QED 0.5
Compound (SMILES): COc1ccc([C@H]2C[C@@H]2NCc2cn3c(n2)CN(CCCc2ccc(C(=O)NO)cc2)CC3)cc1
InChIKey: MADLLDQAZUTCQB-RPBOFIJWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 475.59, ALogP 3.1, HBA 7, HBD 3, PSA 91.65, QED 0.31
Compound (SMILES): CC(C)Nc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIKey: PTQOCRSAANWGGR-GOSISDBHSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by mobility shift assay relative to control
Measurement: IC50 = 50.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 444.58, ALogP 5.29, HBA 6, HBD 2, PSA 73.39, QED 0.54
Compound (SMILES): O=c1[nH]nc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: ADUFTMJBLYUADS-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 207.15, ALogP 0.94, HBA 5, HBD 1, PSA 102.03, QED 0.58
Compound (SMILES): COc1cc(NCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: CRDBACKRIRWNBE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.55, ALogP 4.51, HBA 4, HBD 3, PSA 62.39, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cc3c(-c4cc5cnccc5[nH]4)n[nH]c3cn2)c1
InChIKey: FQATVSYXOCRLAH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.44, ALogP 4.16, HBA 5, HBD 3, PSA 112.24, QED 0.42
Compound (SMILES): O=C(Cc1ccc(OCCCn2c3c(c4cccc(Cl)c42)CCNC3)cc1)NO
InChIKey: LVBRBYYFSGTCAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 pre-incubated for 5 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 413.91, ALogP 3.46, HBA 5, HBD 3, PSA 75.52, QED 0.31
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC#N)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: VREHUSQUFDGUCU-DYESRHJHSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 460.56, ALogP 1.17, HBA 9, HBD 2, PSA 141.21, QED 0.68
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ncsc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LSKZRTOEQMHZLX-OAHLLOKOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Binding affinity to SHP2 (unknown origin) by SPR analysis
Measurement: Kd = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.02, ALogP 3.14, HBA 10, HBD 3, PSA 132.86, QED 0.54
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)N1CCCC1
InChIKey: PJFSJAQJQNVOKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2cccc(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KVTUMWRAXOXSCC-QDBRMXEESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.55, ALogP 4.43, HBA 9, HBD 0, PSA 118.34, QED 0.42
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(N3CCN(C)CC3)nccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: UHMSZMJBEBIVGK-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.9, ALogP 1.31, HBA 8, HBD 1, PSA 87.77, QED 0.63
Compound (SMILES): CC(C)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3c2)c1
InChIKey: UGGJRLHZYPDRAG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.52, ALogP 5.45, HBA 6, HBD 3, PSA 108.06, QED 0.33
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1
InChIKey: HMTHSMGETQRXMF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 2018 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.88, ALogP 3.34, HBA 5, HBD 2, PSA 102.15, QED 0.7
Compound (SMILES): Nc1nc2c(C(F)(F)F)cccn2c1-c1ccc(O)cc1
InChIKey: RYEVIPXNKCCETQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.25, ALogP 3.31, HBA 4, HBD 2, PSA 63.55, QED 0.72
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccc(S(N)(=O)=O)cc2)c1)N(O)C(N)=O
InChIKey: YTEGEWLRNIUNQW-OEPVSBQMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 520.61, ALogP 2.8, HBA 5, HBD 4, PSA 155.82, QED 0.2
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1
InChIKey: QDYXWUFGMGEPIT-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.33, ALogP 0.46, HBA 5, HBD 2, PSA 107.77, QED 0.75
Compound (SMILES): Cc1cccc(-c2cnc3occ(-c4ccc(C(=O)O)c(C5CCCC5)c4)c3c2)c1
InChIKey: TXIYVFVMXNFNRX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Affinity Biochemical interaction (Enzymatic activity assay) EUB0000167b CAMKK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.47, ALogP 6.83, HBA 3, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IVHVIBKVJIZKOC-RTWAVKEYSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 expressed in CHO cells incubated for 4 hrs before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.82, ALogP 0.61, HBA 10, HBD 5, PSA 172.08, QED 0.29
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12
InChIKey: VWYUDOILCXXTFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 420.38, ALogP 4.13, HBA 6, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC(=O)CNC(CCC(=O)O)C(=O)O
InChIKey: KAGLQPNSTVFEMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 463.45, ALogP 0.06, HBA 11, HBD 5, PSA 209.21, QED 0.21
Compound (SMILES): O=C(Nc1cccnc1)Nc1c[nH]nc1C(=O)Nc1ccc(C(F)(F)F)nc1
InChIKey: PMHCFKQEAOGLDX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.31, ALogP 3.11, HBA 5, HBD 4, PSA 124.69, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: IMAPHLUZSKKZIP-AUSZWPCGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1007.25
Compound (SMILES): C[C@H]1C=C(C2=Nc3cc(Cl)ccc3Nc3ccc(OC(F)(F)F)cc32)CCN1C
InChIKey: CQQHORALNAXNNO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 421.85, ALogP 6.07, HBA 4, HBD 1, PSA 36.86, QED 0.64
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2ccc(F)cc2F)no1
InChIKey: VYENVWDVDVFRHH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.45, ALogP 4.15, HBA 4, HBD 1, PSA 58.37, QED 0.85
Compound (SMILES): CCc1nc2c(cnn2CC)c(NC2CCCCC2)c1C1=NOC2(C1)CC(C1N=NN=N1)C2
InChIKey: GURINCBMWKPPBD-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human PDE7A expressed in HEK293 cells using cAMP as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 449.56, ALogP 5.19, HBA 10, HBD 1, PSA 113.77, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N2CCC(F)(COCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: KHTFBPCMYIQNHE-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293 cells measured after 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 519.4, ALogP 6.75, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): COc1cc(/C=N\C2CCN(Cc3ccccc3)C2)cc(OC)c1OC
InChIKey: SKKBAZVFTGGGGC-XKZIYDEJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 3502 nM (pChEMBL 5.460000038146973)
Descriptors: MW 354.45, ALogP 3.41, HBA 5, HBD 0, PSA 43.29, QED 0.71
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N3CC(C)(OC)C3)C(=O)N4)ncnc21
InChIKey: PDSQZLIADJZUSV-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-induced AKT phosphorylation at Ser473 residue preincubated for 20 mins followed by anti-IgM stimulation for 30 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 485.55, ALogP 2.56, HBA 10, HBD 1, PSA 123.84, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SEQOWHBGVITHJY-LQSFIQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 1203.46
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: JHNYLHBSOJQLJW-KJZAHQTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of estrogen receptor degradation in human MCF7 cells
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 461.48, ALogP 7.65, HBA 1, HBD 2, PSA 53.09, QED 0.23
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)(C)C)c1
InChIKey: WOLFEJUCBJJIIB-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Calcium Flux Assay: Compounds were tested in a calcium flux assay using transfected HEK293 cells stably expressing either human GPR40 or rat GPR40. Human GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum, 1×L-Glutamine, 1× Penicillin/Streptomycin and 500 μg/mL G418. Rat GPR40 expressing cells were cultured in DMEM-High Glucose media supplemented with 10% fetal bovine serum and 1 μg/mL puromycin. Cells were plated into poly-D-lysine coated 384-well plates and cultured overnight in a 37° C. humidified tissue culture incubator under 5% CO2/90% O2 atmosphere. On the day of the experiment, the culture media was replaced with assay buffer (HBSS, 20 mM HEPES, 0.1% BSA) and the cells incubated at 37° C. for 1 h. Calcium-sensitive fluorescent dye (Fluo 8 No-Wash Calcium Dye, ABD Bioquest) was then added and the cells incubated for another 30 min at 37° C. followed by 15 min at room temperature while protected from the light. The cell plate and a plate of diluted compounds of Formula (I) were loaded into a fluorescent plate reader that added compounds onto the cells while measuring the fluorescence intensity of each well. The plate reader recorded fluorescence intensity at 1 second intervals for 8 min and provided the data for analysis in an Excel format.
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 492.59, ALogP 6.43, HBA 5, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C#CC(C)(C)N)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: UQBSAOUSYAQZNQ-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD2 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 503.67, ALogP 4.97, HBA 8, HBD 1, PSA 95.39, QED 0.4
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCO)CC4)c(F)c3)nc2n1C12CC(C1)C2
InChIKey: QOUGGDPQABJLGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of recombinant human full-length GST-tagged CDK4/cyclinD1 expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 < 3.2 nM (pChEMBL 8.494999885559082)
Descriptors: MW 493.59, ALogP 2.64, HBA 8, HBD 2, PSA 89.76, QED 0.52
Compound (SMILES): CN(C)CCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: KBYGMGGIWSKGHB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 556.96, ALogP 5.8, HBA 8, HBD 2, PSA 122.52, QED 0.14
Compound (SMILES): CCCOc1ccc2c(c1[C@@H]1C[C@H]1CN)CCO2.Cl
InChIKey: UWVLPYSRFUDFMR-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 247.34, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3CC4)CC2)no1
InChIKey: ZSBLXIMEXXLTMW-HDJSIYSDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.87, ALogP 4.76, HBA 5, HBD 0, PSA 56.74, QED 0.65
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccco1
InChIKey: WCIAIIHXHNODHB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 490.54, ALogP 6.02, HBA 7, HBD 1, PSA 90.02, QED 0.32
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc4c(c3)CCN(CCCCCO)C4)ncc2F)cn1
InChIKey: GGOWOOULCGODNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.55, ALogP 4.32, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CN(C)Cc1cnn(-c2ccnc3[nH]c(-c4cn(C)c5ccc(C(=O)N(C)C)cc45)nc23)c1
InChIKey: CXIPKAUVEYGJGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 442.53, ALogP 3.07, HBA 7, HBD 1, PSA 87.87, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N3CCN(c4ccccn4)CC3)o2)cc(OC)c1OC
InChIKey: SPBDMKHPKACUMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 397.44, ALogP 2.48, HBA 9, HBD 0, PSA 85.98, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)(C)O)c2=O)nc1
InChIKey: XCEWASVJPSBUQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 552.62, ALogP 2.02, HBA 13, HBD 2, PSA 174.97, QED 0.31
Compound (SMILES): OCc1ccc2n1C[C@@H](c1ccc(O)cc1)OC2
InChIKey: IKZAIHICPBLZNQ-AWEZNQCLSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Canavalia ensiformis
UniProt: C0HJB3
Assay: Inhibition of jack bean alpha-mannosidase using PNPG as substrate incubated for 10 mins by spectrophotometric method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 1.96, HBA 4, HBD 2, PSA 54.62, QED 0.85
Compound (SMILES): CCCN(CCC)C[C@@H](C)NC(=O)c1ccc(-c2ncon2)cc1
InChIKey: HRPPPBKCIIMXSI-CQSZACIVSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.43, ALogP 2.98, HBA 5, HBD 1, PSA 71.26, QED 0.77
Compound (SMILES): CCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: GNDJKIUZARFMOV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 530.09, ALogP 5.62, HBA 8, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): NC(=O)N(O)CC#Cc1cccc(C(=O)NCc2ccccc2C(F)(F)F)c1
InChIKey: ZUHBTJDKCVYCTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) expressed in Escherichia coli BL21-(DE3) pre-incubated for 15 mins before AA substrate addition and measured after 10 mins by HPLC/UV assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.35, ALogP 2.76, HBA 3, HBD 3, PSA 95.66, QED 0.42