lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(CC(C)C)S(=O)(=O)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: VZLWGHJFVQLRMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled human RORgammat LBD incubated for 15 mins by by LANCE detection analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 625.63, ALogP 5.77, HBA 6, HBD 2, PSA 96.3, QED 0.38
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)CCC3OC2CCOCC2)cc1
InChIKey: HMSFOPIEFUNQCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 3559 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.64, ALogP 5.28, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-HXUWFJFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(OC)ccc2OC)c1C
InChIKey: PCPOIPOIDJLKPQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 438.53, ALogP 4.54, HBA 7, HBD 1, PSA 87.5, QED 0.58
Compound (SMILES): C[C@H](C(=O)N[C@H]1COc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIKey: DKLUNKKXISSMIY-IWEFOYFVSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q68ED2
Assay: Agonist activity at mouse mGluR7 expressed in CHO cells expressing CRE-Luc reporter gene assessed as reduction in forskolin-stimulated cAMP production preincubated for 15 mins followed by forskolin stimulation and measured after 5 hrs by luminescence based Steady glo assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.44, ALogP 2.59, HBA 4, HBD 1, PSA 72.47, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3ccccc3)n2)cc1
InChIKey: HAQVOKDWPSCSLP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 206.4 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.31, ALogP 2.11, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5ccccc5F)CC4)c3)n2)cn1
InChIKey: DSACCWNHUDYWJF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 458.54, ALogP 5.54, HBA 6, HBD 0, PSA 64.28, QED 0.36
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN(C)CCOC)cc1OC
InChIKey: FPKKRILNXYFZBK-FQEVSTJZSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 in HEK-Blue hTLR8 cells assessed as induction of SEAP production using nitrophenyl phosphate as substrate incubated for 20 hrs by microplate reader analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 445.61, ALogP 3.01, HBA 8, HBD 3, PSA 105.76, QED 0.41
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3c(NC(C(N)=O)C3CC3)c2C#N)cc1
InChIKey: HYSPHLALGJESRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 250 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 463.54, ALogP 4.91, HBA 6, HBD 2, PSA 113.92, QED 0.38
Compound (SMILES): CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O
InChIKey: QLZMBCVLWOJASJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of OCT2(unknown origin)-mediated ASP+ uptake in HEK293 cells expressing OCT2 using ASP+ as substrate incubated for 5 mins
Measurement: IC50 = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 422.48, ALogP 5.3, HBA 6, HBD 4, PSA 111.13, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOCCOCCOCCNC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccc(NC(=S)NCc5ccccc5)cc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: WPFQGYZXJAHAAW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Induction of degradation NAMPT (unknown origin)
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1184.52
Compound (SMILES): COc1ccccc1NC(=O)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: XRTYGCKYPFSQNR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 338.41, ALogP 3.19, HBA 3, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): CCc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
InChIKey: AYNOFJPXPRZEFF-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 549.5, ALogP 3.11, HBA 9, HBD 1, PSA 100.27, QED 0.47
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3cccc(F)c3)cc2)nc2cnccc12)C(N)=O
InChIKey: YJGGIMYNVZOKRK-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.47, ALogP 4.65, HBA 5, HBD 2, PSA 104.69, QED 0.47
Compound (SMILES): CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(C)CC(C2CCOCC2)O3)cc1
InChIKey: RCLSFNQUGYSHEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 471.66, ALogP 5.78, HBA 4, HBD 0, PSA 55.84, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccc(Cl)cc3)ccc21
InChIKey: QDXZEENUKMJAQV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 591.49, ALogP 5.76, HBA 6, HBD 0, PSA 104.97, QED 0.28
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccc(Cl)cc1
InChIKey: ITHYFWFKBVRNSO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.42, ALogP 5.7, HBA 4, HBD 1, PSA 75.71, QED 0.48
Compound (SMILES): CC(C)Oc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: WMQZROFIRWJGMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 475.52, ALogP 3.03, HBA 8, HBD 1, PSA 142.07, QED 0.51
Compound (SMILES): CCOc1ccc(F)c(N2CCC(Oc3ccc(N4C[C@H](Oc5cccc(OC)c5)C[C@@H]4CC(=O)O)cc3)CC2)c1
InChIKey: CDUOWTOOBOEPQY-RNWIMVQKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Positive allosteric modulation of human GPR40 by calcium based FLIPR analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 564.65, ALogP 5.78, HBA 7, HBD 1, PSA 80.7, QED 0.31
Compound (SMILES): O=c1c2ccccc2[se]n1Cc1ccco1
InChIKey: QZJDTYZIHCOMMO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 278.17
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)csc1NC(=O)CN1CCOCC1
InChIKey: MOMYWNZOSHEDCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric method
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.85, ALogP 3.21, HBA 5, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: QYNRNMIXOUFJAP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 465.93, ALogP 2.69, HBA 10, HBD 1, PSA 110.41, QED 0.43
Compound (SMILES): Cc1cc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)O)c3ccccc3c2N)cc1C.[NaH]
InChIKey: PTJLLMBFBMRJKP-DVDDBBOFSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 680.77, ALogP 8.77, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](C(=O)NCc4ccccc4)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: QJGZWVZNAZXBRV-PJUURBACSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 602.99, ALogP 1.45, HBA 13, HBD 2, PSA 189.93, QED 0.21
Compound (SMILES): CN1C(=S)N(c2ccccc2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIKey: SNLSECHWCVRZKP-GHRIWEEISA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 337.45, ALogP 3.36, HBA 3, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): CC1(C)CN(C(N)=O)c2cc(F)ccc2N1Cc1ccccc1
InChIKey: QOVUIEZKDLXAFW-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Inhibition of recombinant human AMPD2 using AMP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.38, ALogP 3.51, HBA 2, HBD 1, PSA 49.57, QED 0.92
Compound (SMILES): Cc1ccc2c(=O)n(Cc3ccccc3)c(SCc3cn(-c4ccc(C(=O)O)cc4)nn3)nc2c1
InChIKey: LNMIYHCOSIHDEA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 483.55, ALogP 4.32, HBA 8, HBD 1, PSA 102.9, QED 0.27
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(Cc2ccccc2)C(=O)C1
InChIKey: NKFOMNCXPUBCJT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 487.43, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.59
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cccc4c3B(O)OC4)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: WIIZIOIRVCPAGM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) C1156Y mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 507.83
Compound (SMILES): c1cncc(C[C@H]2[C@H](Oc3ccc(-c4ccc5[nH]ccc5c4)cn3)C3CCN2CC3)c1
InChIKey: YGUAOPWRSCDURL-AZGAKELHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 410.52, ALogP 4.71, HBA 4, HBD 1, PSA 54.04, QED 0.52
Compound (SMILES): CC(C)C(NC(=O)C1CCCC1)C(=O)Nc1nnc(Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: QZLFYUNOXBTBKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.52, ALogP 3.31, HBA 7, HBD 2, PSA 127.12, QED 0.49
Compound (SMILES): CC1=C(c2ccc(C(=O)NNC(=S)Nc3ccccc3)cn2)SC2Nc3ccccc3N12
InChIKey: YUZMNCZTMNCGHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA method
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 460.59, ALogP 4.36, HBA 6, HBD 4, PSA 81.32, QED 0.34
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: IUBISCMSFNLVRV-MLCQCVOFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Binding affinity to neutral endopeptidase (unknown origin) assessed as inhibition constant
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 484.62, ALogP 3.11, HBA 5, HBD 3, PSA 95.94, QED 0.48
Compound (SMILES): Fc1cc(Cl)ccc1-c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: CSPUPGNBRAIDFV-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473, ALogP 6.31, HBA 7, HBD 1, PSA 50.28, QED 0.37
Compound (SMILES): Cc1cc(CNCCCCCCC(=O)NO)ccc1F
InChIKey: JUPDVVWNENNSPJ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 282.36, ALogP 2.68, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(CCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: PVRBXIQPJLEWPT-ZBLPVDGFSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 1014.27
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1CNc1ccc(S(N)(=O)=O)cc1
InChIKey: DNGVGHPGBVVYBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 358.42, ALogP 1.73, HBA 5, HBD 3, PSA 109.98, QED 0.64
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-BNERBJGHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from MOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCc1ccc(S(=O)(=O)N(CC(=O)O)c2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
InChIKey: GLBNYVBXLWVPJK-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence anisotropy assay
Measurement: Kd = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 484.56, ALogP 3.66, HBA 7, HBD 3, PSA 136.48, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Cl)c(Cl)c4)nn32)CC1
InChIKey: LXOADFXFUMUSSE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 482.8, ALogP 4.39, HBA 5, HBD 2, PSA 93.25, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccccc3c2c1COC
InChIKey: IUHKSTINHDUYRO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 284.31, ALogP 3.04, HBA 4, HBD 1, PSA 64.21, QED 0.75
Compound (SMILES): CC(C)(C)NC(=O)C1C(=O)NCCN1C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: APQWXABKECJSIH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Partial agonist activity at human D3 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 498.46, ALogP 2.14, HBA 5, HBD 2, PSA 84.99, QED 0.59
Compound (SMILES): CCOc1cc(C)nc2c(C#N)c(Nc3cc(OC)ccn3)nn12
InChIKey: KYOSHYZHJHZGQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.34, ALogP 2.46, HBA 8, HBD 1, PSA 97.36, QED 0.77
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cccc(OC(F)F)c3)n2)cc(N2CCCC2=O)c1
InChIKey: VSTCCYVNPQPLLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 3.72, HBA 8, HBD 2, PSA 115.49, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(Nc3ccc4ncc(=O)n(-c5ccc(N)cc5)c4n3)cc2)CC1
InChIKey: WHODDIAZXSMFAB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 6614 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.51, ALogP 2.86, HBA 8, HBD 2, PSA 92.31, QED 0.48
Compound (SMILES): CCN(C)c1nc2ccc(Cl)cc2c(-c2ccccc2)c1-c1nnn[nH]1
InChIKey: DNKGOGCNEVPJAB-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 364.84, ALogP 4.19, HBA 5, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): Cn1cnc2c(ccn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: KGIZMIOMJSGVEF-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.74, ALogP 1.42, HBA 6, HBD 1, PSA 81.81, QED 0.79
Compound (SMILES): CC(C)CC(=O)NC[C@H](O)CC[C@@H](CO)NC(=O)c1nc2ccccc2cc1O
InChIKey: ZTJJIBURSBTUAR-JKSUJKDBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.48, ALogP 1.33, HBA 6, HBD 5, PSA 131.78, QED 0.41
Compound (SMILES): CCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIKey: NPDJSUQIELHWDQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 152.69 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.61, ALogP 5.47, HBA 8, HBD 1, PSA 63.17, QED 0.42
Compound (SMILES): C[C@H]1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1
InChIKey: MENVSADYTLLXLP-INIZCTEOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau 4R1N phosphorylation (unknown origin) at S396 residue transfected in human U2OS cells coexpressing GFP-tagged beta catenin incubated overnight by high content imaging assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 414.47, ALogP 3.27, HBA 7, HBD 1, PSA 84.65, QED 0.55
Compound (SMILES): Cc1nn2c(c1C1CCN(C[C@H]3CN(CC4(C(=O)O)CC5CC5C4)C[C@@H]3c3cc(F)cc(F)c3)CC1)CCC2
InChIKey: DUKQJNLZIDCAED-KXJHXITOSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of Arginase I (unknown origin) by ThioOrnithine Generating enzymatic assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 538.68, ALogP 4.81, HBA 5, HBD 1, PSA 61.6, QED 0.55
Compound (SMILES): CNCCNCc1cccc(-c2nc(Nc3ccccc3)c(C)c(-c3c(C)noc3C)n2)c1
InChIKey: DVIUIRPCVXVFSX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) incubated for 15 mins measured after 60 min by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.57, ALogP 4.78, HBA 7, HBD 3, PSA 87.9, QED 0.32
Compound (SMILES): CC(C)c1cccc(-c2cc(/C=C/C(=O)O)ccc2O)c1
InChIKey: CIHKFLQGYXDCJN-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of RXRalpha (unknown origin) by BRET assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 282.34, ALogP 4.28, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)ccc1C1=NOC(c2cccc(C(=O)O)c2)C1
InChIKey: LZBXCKWUHICXNH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in HEK293T cells by steady-glo luciferase assay
Measurement: EC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 563.44, ALogP 7.98, HBA 6, HBD 1, PSA 94.15, QED 0.23
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCC(F)F)ccn1
InChIKey: AASZBVWGEDIXLX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 364.35, ALogP 2.97, HBA 5, HBD 2, PSA 93.21, QED 0.79
Compound (SMILES): CCNC(=O)NC1N=C(c2ccc(Cl)cc2)c2ccccc2-c2c(C)noc21
InChIKey: WJJNEGXQYSBTJY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 394.86, ALogP 4.47, HBA 4, HBD 2, PSA 79.52, QED 0.69
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4cccnc4C(F)(F)F)nc3[nH]2)CC1
InChIKey: YNZFEPJRFCYKBK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of SHP2 in human KYSE-520 cells assessed as inhibition of ERK phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 1759 nM (pChEMBL 5.75)
Descriptors: MW 409.44, ALogP 3.24, HBA 7, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): CCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: CVBFLZPOJZBXKW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 509.44, ALogP 5.28, HBA 7, HBD 1, PSA 66.29, QED 0.4
Compound (SMILES): Cn1cc(Nc2nc(NC3CC3)c3nc(CC#N)ccc3n2)cn1
InChIKey: VNAXLUYLDVAZEY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) phosphorylation by cell based assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 320.36, ALogP 2.14, HBA 8, HBD 2, PSA 104.34, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: OVYKBARNSMGXPZ-OLTRRQNTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 1368 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1179.32
Compound (SMILES): CCCCNNC(=O)c1ccc(F)cc1
InChIKey: YRLLWXIGAGZKFP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using acetylated 7-amino-4-methylcoumarin (AMC) as peptide substrate measured after 20 mins by fluorescence based analysis
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 210.25, ALogP 1.86, HBA 2, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(C5(C#N)CC5(C)C)cc43)ncn1)C2
InChIKey: BFNGUPWVPSHQGL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.54, ALogP 3.75, HBA 7, HBD 1, PSA 90.86, QED 0.68
Compound (SMILES): C[C@H]1CCN1c1nc2ncc(C(=O)N[C@H]3C[C@@](C)(O)C3)cc2cc1Cl
InChIKey: SMXNSFIYYUBDLJ-OGJWQKAUSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 360.85, ALogP 2.53, HBA 5, HBD 2, PSA 78.35, QED 0.88
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(C(=O)NCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: IBFGFQXSWYZSND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.56, ALogP 4.16, HBA 4, HBD 3, PSA 87.46, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: YAXOXQGGSPBVAD-CNHNBJTMSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 659.92, ALogP 5.54, HBA 7, HBD 2, PSA 86.38, QED 0.39
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccccc23)CC1
InChIKey: HBTTWUIENGJNNG-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 339.39, ALogP 4.11, HBA 3, HBD 1, PSA 42.15, QED 0.76
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NCCCCCNC(=O)C(C)(C)S
InChIKey: XJTVLNNVIZUFGI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.52, ALogP 3.37, HBA 5, HBD 3, PSA 84.23, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)Cn2nnnc2N1C
InChIKey: ADNSRTBHXOTLMF-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.35, ALogP 0.01, HBA 8, HBD 3, PSA 147.71, QED 0.6
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CC1
InChIKey: UEZRAYLQPKCVRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 450.59, ALogP 3.26, HBA 7, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): O=C(OC[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: ULQDLVLVQKVZBG-GGXMVOPNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 657.61, ALogP 4.47, HBA 6, HBD 2, PSA 118.64, QED 0.21
Compound (SMILES): CCN(C)c1nc2c(Cl)cc(Cl)cc2c(-c2ccccc2)c1C(=O)O
InChIKey: RNRWKMXASDHXSW-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of FABP5 (unknown origin)
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 375.26, ALogP 5.36, HBA 3, HBD 1, PSA 53.43, QED 0.67
Compound (SMILES): COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CCCC1CC(=O)N1
InChIKey: WVWFXRZTHLBYHT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 445.56, ALogP 5.47, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(OC)ccc(OC)c1F
InChIKey: TVHOOPXMFWZGQK-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory Activity In Vitro Assay: KLK1 inhibitory activity in vitro was determined using standard published methods. Human KLK1 (Callbiochem) was incubated at 25° C. with the fluorogenic substrate H-DVal-Leu-Arg-AFC and various concentrations of the test compound. Residual enzyme activity (initial rate of reaction) was determined by measuring the change in optical absorbance at 410 nm and the IC50 value for the test compound was determined.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 520.56, ALogP 3.37, HBA 8, HBD 1, PSA 96.61, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)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](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: QSHXRRKOUIPRLD-NBXQFYRJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 4475.04
Compound (SMILES): Cc1ccncc1-c1ccnc2c1cnn2-c1ccccc1
InChIKey: LXAUUFUOCZKJLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 286.34, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1cc(OCc2nc(N)nc(NCCc3cc(Cl)cc(Cl)c3)n2)cc(N2CCCC2=O)c1
InChIKey: LXHJLYLAZGVHMP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 487.39, ALogP 4.43, HBA 7, HBD 2, PSA 106.26, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccc(O)c(O)c2)cc(-c2ccc(F)cc2)nc1N
InChIKey: DWZPPBGRCDPFSS-UHFFFAOYSA-N
Target: Interleukin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P05112
Assay: Inhibition of IL-4 (unknown origin) in human THP-1 cells assessed as inhibition of STAT6 phosphorylation by HEK-Blue assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 321.31, ALogP 3.42, HBA 5, HBD 3, PSA 103.16, QED 0.63
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cn[nH]c1-c1ccc(Cl)cc1
InChIKey: LIKPCUYPZUOYKD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of recombinant GST-tagged human Eg5 assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 30 mins followed by ATP addition and further incubated for 15 mins by ADP-Glo reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.94, ALogP 4.16, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(Br)cc3)S(=O)(=O)c3ccc(Br)cc3)ccc21
InChIKey: RIERVPASNGVZBO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 680.4, ALogP 5.98, HBA 6, HBD 0, PSA 104.97, QED 0.25
Compound (SMILES): COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1
InChIKey: BJJOWKOPRZRXQY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under less potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 1, PSA 59.91, QED 0.62
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(O)c(C(C)(C)C)c3)c2C)c1
InChIKey: RUHPAZDZYHFFLO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.47, ALogP 3.85, HBA 7, HBD 2, PSA 98.5, QED 0.62
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)c2cc(C(=O)O)ccn2)c1
InChIKey: NIRPBGLGHMHJRL-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 320.33, ALogP 1.21, HBA 5, HBD 2, PSA 113.43, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)c3ncc[nH]3)cc2)cc1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: ZHZNMLSEHSKXHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human BRAF V600E mutant using His-tagged full length human MEK1 (K97R) as substrate incubated for 20 mins by [gamma-33P]ATP based filter-binding method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.86, ALogP 6.75, HBA 4, HBD 3, PSA 96.11, QED 0.26
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(Oc5ccccc5)c(OC)c4)nn32)CC1
InChIKey: HEFUQOMXBZIABJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 4713 nM (pChEMBL 5.329999923706055)
Descriptors: MW 531.61, ALogP 4.24, HBA 8, HBD 2, PSA 120.94, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nn(CCCCCO)c1-c1ccccc1
InChIKey: FMJXYCCDMAGPLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1R assessed as beta arrestin-2 recruitment by measuring inhibition constant
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.59, ALogP 4.72, HBA 4, HBD 2, PSA 67.15, QED 0.61
Compound (SMILES): CCN1CC2CCC(C1=O)C2c1ncc2[nH]nc(-c3cnn(C)c3)c2n1
InChIKey: UXRAIKNMMVANOT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 351.41, ALogP 1.73, HBA 6, HBD 1, PSA 92.59, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c5c(C)csc5c4)nn32)CC1
InChIKey: ZDWLIFUKOJCBAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 479.61, ALogP 3.96, HBA 7, HBD 2, PSA 102.48, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccnc4)n3)cc2C(F)(F)F)CC1
InChIKey: JWOVGKOVFZNPSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 414.44, ALogP 4.05, HBA 6, HBD 1, PSA 57.18, QED 0.7
Compound (SMILES): CCn1cc(C#N)c2ncnc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c21
InChIKey: QDQQSLWAFLBLAP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 399.5, ALogP 3.17, HBA 6, HBD 1, PSA 76.77, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(COC4CC4)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YAGWJHKKLYYWQN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.59, ALogP 2.42, HBA 8, HBD 1, PSA 106.42, QED 0.67
Compound (SMILES): Cc1cc(Cn2c(=O)c3cncn3c3ccccc32)no1
InChIKey: OLJCJHAVSNUNQE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.29, ALogP 1.99, HBA 6, HBD 0, PSA 65.33, QED 0.56
Compound (SMILES): Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3=O)c2)CC1
InChIKey: CIDAXZZBCMGIGT-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 564.7, ALogP 4.23, HBA 6, HBD 2, PSA 83.14, QED 0.52
Compound (SMILES): CNc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)n2)ccn1
InChIKey: KHBUJYBNSDDNHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis recombinant PknB (1 to 331 residues) expressed in Escherichia coli BL21-Rosetta cells using GarA and ATP as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 1 hr by ATP-competitive biochemical assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 443.48, ALogP 4.09, HBA 7, HBD 2, PSA 69.21, QED 0.62
Compound (SMILES): O=C([O-])CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1.[K+]
InChIKey: DJLPNUNUNPABGA-UHFFFAOYSA-M
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Binding affinity to biotinylated HDAC6 zinc finger ubiquitin binding domain (1109 to 1215 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 437.91, ALogP 2.12, HBA 5, HBD 2, PSA 116.67, QED 0.71
Compound (SMILES): CC(C)n1c(=O)ccc2c1ccn2-c1c(Cl)cc(-c2n[nH]c(=O)[nH]c2=O)cc1Cl
InChIKey: PKAWWNPXKMCVBC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human THRbeta transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.27, ALogP 3.12, HBA 6, HBD 2, PSA 105.54, QED 0.52
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@H](O)COC[C@H](Cc2ccccc2)NC(=O)c2ccncc2)CC1
InChIKey: JEJVZDGRLIYMOS-SVBPBHIXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human cathepsin S
Measurement: IC50 = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 499.62, ALogP 2.49, HBA 7, HBD 2, PSA 101.72, QED 0.42
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(COc3cc(Cl)cc(N4CCCC4=O)c3)n2)cc1Cl
InChIKey: DKZJOSFTXBKVCJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at N-terminal FLAG tagged human FFAR4 transfected in African green monkey COS-7 cells assessed as accumulation of inositol phosphate incubated for 90 mins by TopCount NXT counter based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.34, ALogP 4.52, HBA 7, HBD 2, PSA 106.26, QED 0.56
Compound (SMILES): COc1cc2c(cc1C1=CCN(C)CCC1)N=C(N)C21CCC1
InChIKey: VMVRYCYPSDCNEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 311.43, ALogP 3.23, HBA 4, HBD 1, PSA 50.85, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)CCCCCCNC(=O)C(O)(O)C(F)(F)F)cc1
InChIKey: QYAUSNMYLJZYSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 392.37, ALogP 1.94, HBA 5, HBD 4, PSA 107.89, QED 0.36
Compound (SMILES): COc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1OC
InChIKey: WNVVNZURYVQTTP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 336.4, ALogP 2.07, HBA 8, HBD 1, PSA 85.7, QED 0.92
Compound (SMILES): C=CC(=O)N1CCCCCCCn2cc(c3ccccc32)-c2ccnc(n2)Nc2cc1c(OCCCF)cc2F
InChIKey: MASVXNVQOMUHQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR d746-750/T790M double mutant (unknown origin)
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 545.63, ALogP 7.2, HBA 6, HBD 1, PSA 72.28, QED 0.21