lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314.Cl
InChIKey: LBEPQIHOCCROIO-SXLUMLPTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 619.74, ALogP 3.44, HBA 8, HBD 1, PSA 112.76, QED 0.4
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCC=C2Cl)c1O
InChIKey: LOYBNPNJODCOIF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.29, ALogP 3.63, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CCN(CC)CCNC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: QZFQCRCJNWSXST-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 578.52, ALogP 7.26, HBA 4, HBD 2, PSA 65.95, QED 0.18
Compound (SMILES): Cc1ccc(Cn2nc(-c3ccc(Cl)c(C)c3)cc(C(=O)NC3CCCCC3)c2=O)cc1
InChIKey: BSMVKSYHCYOAHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation and luminescence counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.98, ALogP 5.29, HBA 4, HBD 1, PSA 63.99, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(c1)c(=O)c1ccccc1n2CCCCN1CCOCC1
InChIKey: XONLDSYHSCDNKT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.49, ALogP 3.88, HBA 4, HBD 0, PSA 34.47, QED 0.51
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(Nc3ccc(C(N)=O)cc3)c12
InChIKey: SUVDGMAZMCFZFW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 293.29, ALogP 1.25, HBA 6, HBD 4, PSA 146.5, QED 0.57
Compound (SMILES): CCCc1cc2c(=O)[nH]c(-c3cccc(Br)c3)nc2s1
InChIKey: YDMKRRQCFNFOHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.25, ALogP 4.37, HBA 3, HBD 1, PSA 45.75, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(Cn3cc(C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)c4ccccc43)cc2)cc1
InChIKey: CQVXGDOMDCDQMD-UMSFTDKQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 802.1, ALogP 7.54, HBA 8, HBD 2, PSA 149.64, QED 0.1
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2ccc(Cl)cc2Cl)s1
InChIKey: XRWGNEJMAZJNFI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 16750 nM (pChEMBL 4.78000020980835)
Descriptors: MW 349.22, ALogP 4.71, HBA 6, HBD 0, PSA 73.1, QED 0.45
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: LKEGXJXRNBALBV-PMCHYTPCSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 1 (N21 to E137 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 785.28, ALogP 3.68, HBA 12, HBD 3, PSA 194.05, QED 0.14
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3
InChIKey: SABLEOBBNNRHAD-WNJMFGOSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl1 (unknown origin) by SPR assay
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 487.52, ALogP 2.13, HBA 10, HBD 3, PSA 137.04, QED 0.44
Compound (SMILES): COc1cccc(Nc2nc(NCCO)c3nc[nH]c3n2)c1
InChIKey: KUBAVPMRUTXDMX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 300.32, ALogP 1.51, HBA 7, HBD 4, PSA 107.98, QED 0.55
Compound (SMILES): CCC(NC(=O)c1cnn2ccc(C)nc12)c1ccc(OC)cc1
InChIKey: JOLGSAUJRIQYMZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition after 60 mins by scintillation proximity assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.38, ALogP 2.93, HBA 5, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): O=S(=O)(c1cc(C(=S)Nc2cc(F)c(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: JNHWCHLGCVXZJP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 485.34, ALogP 4.22, HBA 4, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(C4CCCC4)CC3)cc12
InChIKey: WZJUOLWEDUXENF-AJTFRIOCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.61, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.64
Compound (SMILES): CC(C)(NCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F)C(F)(F)F
InChIKey: JMOHXAUCSPMQGB-HNNXBMFYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.41, ALogP 4.06, HBA 4, HBD 2, PSA 50.41, QED 0.77
Compound (SMILES): c1ccc(C2COCCN2c2ccnc3[nH]ncc23)cc1
InChIKey: SHOIDMMLBCSHEP-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 280.33, ALogP 2.54, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc(-c3ccccc3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: ZCJZEMHPXBFNJP-UEDWGHLCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in HEK293 EBNA cell membranes after 30 mins by [35S]-GTPgammaS binding assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 419.5, ALogP 4.41, HBA 4, HBD 1, PSA 63.99, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ncc(F)cn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: WOTXCZXHFXVBTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 510.93, ALogP 4.17, HBA 6, HBD 2, PSA 93.21, QED 0.5
Compound (SMILES): CN(CCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: AHNQNSXUUYLQKR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 308.38, ALogP 2.8, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/Cn3c(=O)c(cc4cc(Cl)ccc43)C(=O)N2)CC1
InChIKey: YPTSSADHYSRSLH-BTFLMBNSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 537.4, ALogP 3.77, HBA 6, HBD 2, PSA 113.22, QED 0.48
Compound (SMILES): CNC(C)C(=O)c1ccc(C)cc1
InChIKey: YELGFTGWJGBAQU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Activity at SERT (unknown origin) assessed as release of [3H]HT
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 177.25, ALogP 1.79, HBA 2, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1ccc2c(c1)OCCCO2
InChIKey: KSHVDNRDMYKPNA-VXLYETTFSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 346.77, ALogP 2.97, HBA 5, HBD 2, PSA 80.15, QED 0.66
Compound (SMILES): CC(C)(CCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CNC1CCC(F)(F)CC1
InChIKey: BCTNZAWHTKKRHH-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 510.72, ALogP 6.06, HBA 4, HBD 2, PSA 40.19, QED 0.43
Compound (SMILES): CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
InChIKey: NWSILYZBKZBZOH-SOPRAFLKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant human alpha thrombin using fluorogenic peptide as substrate by fluorescence based assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1684.99
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1cccc(C(N)=O)c1)c1ccc(cc1)CCOC(=O)N2
InChIKey: XSMZORAYDXSGBA-AREMUKBSSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 564.66, ALogP 3.88, HBA 7, HBD 3, PSA 147.9, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: UYCJWHABGCDKEQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 259.31, ALogP 0.99, HBA 4, HBD 2, PSA 59.57, QED 0.8
Compound (SMILES): C=CC(=O)Nc1cccc(C(F)(F)F)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: XONCYYYZIPHCHO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.33, ALogP 6.27, HBA 7, HBD 2, PSA 94.6, QED 0.31
Compound (SMILES): CN(C)Cc1cn(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)c2ccccc12
InChIKey: FFJUVYLRUBETEY-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.47, ALogP 2.46, HBA 6, HBD 2, PSA 91.64, QED 0.38
Compound (SMILES): CCCOc1ccc(Br)c2c1B(O)O[C@@H]2CN.Cl
InChIKey: LWGRYRMGIWLSOF-SBSPUUFOSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 299.96
Compound (SMILES): COc1ccc(Cn2c(-c3ccc(C)cc3)c(Br)c(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: XNJLQQXENHNDRW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 479.33, ALogP 5.7, HBA 5, HBD 0, PSA 74.37, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FXCBTOASEZFIAN-MEQWQQMJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 425.35
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
InChIKey: GJBATEAXPBKLPO-XXBPCZIFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 962.17, ALogP 0.56, HBA 9, HBD 9, PSA 277.12, QED 0.07
Compound (SMILES): CC(Oc1ccc(Br)cc1C(=O)Nc1cccnc1)c1ccccc1
InChIKey: CABLYLXHINBTKV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.27, ALogP 5.24, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(COC1=O)N2
InChIKey: GSQMKFKPHLJZSN-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 393.32, ALogP 1.94, HBA 6, HBD 2, PSA 93.19, QED 0.76
Compound (SMILES): COc1cnc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc4c(c3)OCO4)nc12
InChIKey: POGTYRIDSVLCSP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 472.52, ALogP 3.06, HBA 10, HBD 1, PSA 104.27, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: CFTRCVFMLBQRPB-XNBCMGBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1866.25
Compound (SMILES): COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(=O)CO)CC1
InChIKey: BAZSIHCUHJGWQQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 536.46, ALogP 3.42, HBA 5, HBD 2, PSA 102.94, QED 0.59
Compound (SMILES): COc1cnc2cccc(CCNC(C)=O)c2c1
InChIKey: LINLXCCCXBGFFA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 244.29, ALogP 1.92, HBA 3, HBD 1, PSA 51.22, QED 0.89
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc3c(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)ccnc3[nH]2)c1
InChIKey: YECZPMRCCMHCGK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR ( 668 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.55, ALogP 7.22, HBA 3, HBD 3, PSA 86.46, QED 0.21
Compound (SMILES): Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C
InChIKey: MDRVWIWCHFAHMR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells coexpressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.47, ALogP 4.02, HBA 6, HBD 2, PSA 93.79, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: XGKULQQVQWCASY-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of recombinant human Kv1.5 expressed in mouse L929 cells by patch clamp assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.54, ALogP 4.01, HBA 7, HBD 2, PSA 123.75, QED 0.39
Compound (SMILES): COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: PNZOHLAUAUSOOG-JYLQPTBZSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 526.55, ALogP 4.91, HBA 7, HBD 4, PSA 134.02, QED 0.13
Compound (SMILES): O=C1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2N1
InChIKey: HWICODIFOPGDGP-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of recombinant perforin (unknown origin) assessed as decrease in lysis of 51Cr-labelled human Jurkat cells by measuring 51Cr release preincubated for 30 mins followed by cell line addition measured after 4 hrs in presence of 0.1% BSA by gamma counting method
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 483.52, ALogP 5.05, HBA 5, HBD 2, PSA 88.16, QED 0.42
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cn1
InChIKey: DVSZVCADPLLYSJ-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.65, ALogP 4.84, HBA 9, HBD 2, PSA 131.34, QED 0.25
Compound (SMILES): Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1
InChIKey: DFYJVEZNHJSNLL-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 467.46, ALogP 3.83, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MKIGJWTYIAFGIM-VCPQFANWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 1035.22
Compound (SMILES): C[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: NPTUUUXCZCQNQS-BTDLBPIBSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human ADAMTS4 using VQTVTWPDMELPLPRNITEGEARGSVILTVKPIFEVSPSPLKG peptide as substrate after 3 hrs by Alphascreen assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.37, ALogP 1.99, HBA 3, HBD 3, PSA 87.3, QED 0.66
Compound (SMILES): Cc1cc(CNc2nc(N)nc3ccn(Cc4ccccn4)c23)no1
InChIKey: LGHSMUZQKFVTNK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 335.37, ALogP 2.37, HBA 8, HBD 2, PSA 107.68, QED 0.58
Compound (SMILES): CCCCCc1ccc(NC(=O)COc2cc(C)nc3ccc(OC)cc23)cc1
InChIKey: CIKXYXJJBOWGQD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate by HPLC-MS/MS method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 5.3, HBA 4, HBD 1, PSA 60.45, QED 0.5
Compound (SMILES): COC(=O)c1c(C)nc(C)c(C(=O)CC2CCC2)c1-c1cccc2c(=O)cc(C)oc12
InChIKey: SHBZMXJHGBSACL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (734 to 985 residues) expressed in CHO-K1 cells after 5 to 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 419.48, ALogP 4.94, HBA 6, HBD 0, PSA 86.47, QED 0.43
Compound (SMILES): C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(CN4CCN(C)CC4)cc3)ccc21)C(=O)NO
InChIKey: GBAKDCMSXOPOIX-PBXQCXKZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.59, ALogP 1.67, HBA 6, HBD 4, PSA 88.07, QED 0.3
Compound (SMILES): CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@]1(C(=O)N2C4CCC2CN(C)C4)C[C@H]1c1cc(F)ccc1-3
InChIKey: UMZMJQZKQWPUCN-ZAKJMPIZSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR in human hepatocytes assessed as induction of CYP450 expression
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 632.8, ALogP 5.37, HBA 6, HBD 1, PSA 91.72, QED 0.41
Compound (SMILES): Clc1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: FBDNRKNDDONSOP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 310.74, ALogP 3.86, HBA 4, HBD 1, PSA 67.6, QED 0.62
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC[C@@H]3C)nn2)CC1
InChIKey: UTAIYASMPVBGDM-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.54, ALogP 1.97, HBA 8, HBD 0, PSA 95.67, QED 0.74
Compound (SMILES): CCOC(=O)/C(=C/Nc1ccc2c(c1)c1ccccc1n2CC)[N+](=O)[O-]
InChIKey: AVXAIWXCHFYQSM-PDGQHHTCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of homologous location truncated N-terminal His-tagged human DHODH expressed in Escherichia coli pyrD Sphi6745 by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 3.91, HBA 6, HBD 1, PSA 86.4, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: LAHZCSRQKPCTJA-HBLAKGRZSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 985.29, ALogP 0.21, HBA 11, HBD 14, PSA 370.59, QED 0.03
Compound (SMILES): COc1ccc2c(C(=O)NC3(c4ccccc4)CC3)c(CN3CCC(N4CCCCC4)CC3)c(-c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: VIXHNGVGJFGNMY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 642.77, ALogP 7.8, HBA 5, HBD 1, PSA 57.7, QED 0.21
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc2cc[nH]c12
InChIKey: SHBFCNHFYBJZOX-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 253.31, ALogP 2.35, HBA 4, HBD 3, PSA 93.61, QED 0.65
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NC1CCOCC1)C3
InChIKey: NFLNCOSLHWAZMC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.61, ALogP 4.29, HBA 7, HBD 1, PSA 65.38, QED 0.47
Compound (SMILES): COc1cc(-n2c(N(C)c3ccc(OC)c(OC)c3)cnc2SCc2c(F)cccc2F)ccc1F
InChIKey: CWJPFQTWSDPZOY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 515.56, ALogP 6.38, HBA 7, HBD 0, PSA 48.75, QED 0.24
Compound (SMILES): CNC(=O)c1cc2ccc(OCc3ccccc3C(=O)O)cc2n1CCCOc1cc(C)c(Cl)c(C)c1
InChIKey: CACHPHLPDPJINV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 521.01, ALogP 6.02, HBA 5, HBD 2, PSA 89.79, QED 0.25
Compound (SMILES): COc1nc2ccccc2n1C(=O)NCCCCc1ccccc1
InChIKey: ACLAXCQLZQUWME-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 323.4, ALogP 3.63, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCOC2)cc1F
InChIKey: USTPUKPHUQZTTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): COc1ccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)cc1OC
InChIKey: UAQKLNDAKBQRLK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.58, ALogP 3.95, HBA 9, HBD 1, PSA 91.38, QED 0.51
Compound (SMILES): CC(=O)Nc1cc(Cl)cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)nc3c2ncn3C(C)C)c1
InChIKey: ZYFRJAWGLQYBTJ-ZWKOTPCHSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.98, ALogP 4.44, HBA 8, HBD 4, PSA 122.78, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2ccc(Cl)cc2)c1
InChIKey: DVICTCFVRDMEKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 357.24, ALogP 6.3, HBA 1, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(Oc2cnc3ccccc3c2)c(Cl)c1)c1ccc(Br)cc1F
InChIKey: XSVJXSALBCTWJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 542.21, ALogP 7.04, HBA 4, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): Cc1cccc(C)c1C(=O)c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: AFKHJLINIGEQDW-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in tamoxifen-sensitive human MCF7:WS8 cells after 24 hrs by CellTag 700 staining based In-cell western assay
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 444.51, ALogP 6.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: OWFBNLPOAJDIGI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 521.62, ALogP 3.79, HBA 8, HBD 4, PSA 141.48, QED 0.17
Compound (SMILES): CN1C(=O)CCC1c1cc2[nH]c(-c3ccc(C(F)(F)F)cn3)cc2cc1Oc1ccc(C(=O)O)cc1
InChIKey: WHOGBCDXUIDCPY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as conversion of D-glucose to D-glucose-6-phosphate in presence of 2.5 mM glucose by G6PDH coupled spectrophotometric assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 495.46, ALogP 6.03, HBA 4, HBD 2, PSA 95.52, QED 0.35
Compound (SMILES): Cl.Oc1ccc(CCN(CCc2cccc(O)c2)CC2CCC2)cc1
InChIKey: QRTLYALWRKFDOB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.45, ALogP 3.99, HBA 3, HBD 2, PSA 43.7, QED 0.77
Compound (SMILES): CN(CCN)Cc1ccccc1Sc1ccccc1Cl
InChIKey: XCZUYGFLWBJNCB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin) incubated for 15 mins followed by substrate addition measured after 60 mins by AlphaLisa method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 306.86, ALogP 3.88, HBA 3, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N5CCOCC5)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
InChIKey: IUTJPXFPIBWOKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 676.77, ALogP 4.79, HBA 9, HBD 3, PSA 134.24, QED 0.22
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)CC1
InChIKey: FFBKFICENZIZPC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 458.44, ALogP 6.14, HBA 2, HBD 1, PSA 35.58, QED 0.54
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC[C@@H]1CCC[C@@H]1NC(=O)C1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: LRJGQYODVLJLPJ-JTSKRJEESA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in HEK293 microsomes assessed as reduction in PGE2 production using PGH2 as substrate after 2.5 mins by LC-MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.98, ALogP 5.67, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): O=C1CCCN1C(c1ccccc1Br)c1c(O)ccc2ccccc12
InChIKey: MMJJSWVBEWYDCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 >= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 396.28, ALogP 5.02, HBA 2, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2coc3ccc(C)cc3c2=O)c1
InChIKey: FYFLSHJYMSFHEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): CN(C)c1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1
InChIKey: OZZRYBFEGYGKHF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 322.4, ALogP 2.98, HBA 7, HBD 0, PSA 59.21, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2ccns2)cc2ccccc21)NCc1ccccn1
InChIKey: OYFHGYBLCJITBK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 3944 nM (pChEMBL 5.400000095367432)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(C2CC2)cc1
InChIKey: RTAWJAGHOPBLCR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.42, ALogP 3.58, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2ncc3c(N)ncnc32)C1
InChIKey: QVAUTZCJTDTZTJ-SECBINFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.31, ALogP 0.76, HBA 6, HBD 1, PSA 89.93, QED 0.81
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)c1OC
InChIKey: WXBQAZOGAFMAJI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 435.42, ALogP 5.48, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): O=C(C1CCN(c2cc(Oc3ccc(F)cc3)ncn2)CC1)N1CCc2ccccc2C1
InChIKey: KBBHBEKHMTVLSZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.5, ALogP 4.21, HBA 5, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(=O)(=O)c3cc(Cl)ccc3Cl)ccc12
InChIKey: KQDDBGHGXHSJMO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 419.67, ALogP 4.83, HBA 5, HBD 0, PSA 73.58, QED 0.45
Compound (SMILES): Cc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: FGAVFMDVTVQQLO-GZTJUZNOSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 294.38, ALogP 3.42, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: UHTFEJCHTQNZPQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 419.54, ALogP 1.35, HBA 5, HBD 2, PSA 94.91, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)CC(=O)N2C(=O)c1ccccc1
InChIKey: QRFZYEFKIXTJLW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 2.72, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(-c2ccn(-c3ncccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)n2)cc1
InChIKey: CDTXTLFGVZEJDY-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 524.63, ALogP 3.17, HBA 7, HBD 2, PSA 123.21, QED 0.27
Compound (SMILES): Cc1nc(C)c(/C=C2\CC(C)C/C(=C\c3nc(C)c(C)nc3C)C2=NO)nc1C
InChIKey: ZZYYXBZDNMSOPZ-XWVFUWDASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His6-tagged recombinant EGFR cytoplasmic domain (unknown origin) (645 to 1186 residues) expressed in baculovirus infected Sf-9 cells preincubated for 10 mins followed by ATP addition measured after 1 hr by DELFIA/Time-Resolved fluorometry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 391.52, ALogP 4.84, HBA 6, HBD 1, PSA 84.15, QED 0.58
Compound (SMILES): Nc1cc(-c2c[nH]c3c([N+](=O)[O-])cccc23)ccn1
InChIKey: AOYZBAOTPDCTNT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 254.25, ALogP 2.72, HBA 4, HBD 2, PSA 97.84, QED 0.54
Compound (SMILES): CO/N=C/c1ccc(OC)c(OCc2ccccc2/C(=N\OC)C(=O)OC)c1
InChIKey: DBZBJTGAJBNZIG-BRBPWCTISA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha (unknown origin) transcriptional activity expressed in human HCT116 cells by HRE luciferase reporter gene assay
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 386.4, ALogP 2.78, HBA 8, HBD 0, PSA 87.94, QED 0.37
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCN(C(=O)c2c[nH]cn2)CC1
InChIKey: YIQNCJLRPDJVSP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.48, ALogP 1.74, HBA 9, HBD 2, PSA 137.3, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: XSQZKIYYNMLQDH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 471.51, ALogP 2.3, HBA 5, HBD 3, PSA 107.77, QED 0.6
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCC(=O)NCCc2ccccn2)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: GHSIYHYXMCOTAP-NNRKLYIOSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 954.21, ALogP 4.99, HBA 14, HBD 4, PSA 220.35, QED 0.12
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCc4ccccc4C3)cc2N1
InChIKey: MANGBYSAGCIUHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 364.49, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): C#Cc1nc(Nc2ccccc2)nc2[nH]cnc12
InChIKey: PRKFJWMFXNJCLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 by kinase-profiling analysis
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 235.25, ALogP 2.08, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(F)cc2n1-c1ccn(C)n1
InChIKey: UYXWERLZBLCHOG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.42, ALogP 4.06, HBA 6, HBD 1, PSA 72.94, QED 0.58