lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCn1c(-c2cccs2)cc2ccccc21)c1ccccn1
InChIKey: XKXRQJGEXCKDGJ-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 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 383.5, ALogP 3.74, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(Cc2cc(C(=O)O)ccn2)C3=O)cc(C)c1Cl
InChIKey: XXBUSBDYQLJUJO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs in presence of 1% FBS by fluorescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 674.63, ALogP 7.73, HBA 7, HBD 1, PSA 102.48, QED 0.16
Compound (SMILES): C[n+]1c2ccccc2c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2ccccc21.F[B-](F)(F)F
InChIKey: YORKUFKQURBMSZ-UHFFFAOYSA-O
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 398.57, ALogP 6.79, HBA 1, HBD 1, PSA 24.11, QED 0.28
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(C(=O)N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: VROUGOSZOZPFNU-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.65, ALogP 3.97, HBA 4, HBD 0, PSA 30.03, QED 0.64
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cn(C)c(=O)c3[nH]ccc23)c(Oc2ccc(F)cc2F)cc1CN1CCOCC1
InChIKey: ZSGRXPZLDFWJRG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain 1 (K57 to E168 residues) (unknown origin) after 1 hr by TR-FRET assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 558.61, ALogP 4.2, HBA 7, HBD 2, PSA 105.66, QED 0.34
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CC(C(=O)O)C4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1.Cl
InChIKey: LCENKAUWAMPZAN-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.54, ALogP 3.59, HBA 7, HBD 1, PSA 83.83, QED 0.61
Compound (SMILES): COc1ccc(Oc2cccc(COc3ccccc3CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c2)cc1
InChIKey: LCJOPRGXIDZYBE-SANMLTNESA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 603.56, ALogP 4.48, HBA 10, HBD 3, PSA 173.07, QED 0.11
Compound (SMILES): Cc1nc2ccc(-c3ccc(CN4CCC[C@@H]4CO)cc3)cc2n1C[C@@H]1CCCO1
InChIKey: WQSNRUPTXRLHMZ-PKTZIBPZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in ADP formation using sphingosine as substrate preincubated for 15 mins followed by substrate addition after 1 hr by transcreener-based fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 405.54, ALogP 4.15, HBA 5, HBD 1, PSA 50.52, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CN2[C@@H]3CC[C@@H]2CC(c2cccc(C(N)=O)c2)C3)cc1
InChIKey: VUUPLKWLEBEACC-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.54, ALogP 4.99, HBA 2, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(C(N)=O)cc3)c12
InChIKey: GDVQFRBLGOJAFQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.28, ALogP 1.18, HBA 5, HBD 3, PSA 134.47, QED 0.65
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(N3CCOCC3)c12
InChIKey: WKUHYPQTIPSULE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.26, ALogP 0.25, HBA 6, HBD 2, PSA 103.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CC(C)C(=O)O)cc2F)cc1
InChIKey: GXQAVIKDMYPJSN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-K1 cells assessed as increase in intracellular calcium flux by DiscoveRx PathHunter beta-arrestin assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.38, ALogP 5.79, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ncc(Cc3ccccc3)o2)COc2ccccc21
InChIKey: MXFYWJGZIMCVJB-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.4, ALogP 2.42, HBA 5, HBD 1, PSA 84.67, QED 0.75
Compound (SMILES): O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChIKey: DHVYOQJAIUYUNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain (695-end residues) expressed in insect cells by Z'-Lyte assay
Measurement: IC50 = 373.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 577.08, ALogP 6.91, HBA 8, HBD 2, PSA 103.83, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCSC[C@@H]2C(=O)NO)cc1
InChIKey: MRZSOAZZNSUPLS-GFCCVEGCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of truncated human recombinant MMP3 catalytic domain expressed in Escherichia coli BL21(DE3) after 3 hrs in presence of [H]-transferrin
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 346.43, ALogP 0.7, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(Br)cc1
InChIKey: OUMCMDRPMVVZCJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: IDO Kynurenine Assay: Human IDO1/HEK293 cells were seeded at 10,000 cells per 50 uL per well with RPMI/phenol red free media contains 10% FBS in a 384-well black wall clear bottom tissue culture plate (Matrix Technologies LLC) 125 nL of certain concentration of compound was then added to each well using ECHO liquid handling systems. The cells were incubated for 20 hours in 37° C. incubator with 5% CO2.The compound treatments were stopped by adding Trichloroacetic Acid (Sigma-Aldrich) to a final concentration at 0.2%. The cell plate was further incubated at 50° C. for 30 minute. The equal volume supernatant (20 uL) and 0.2% (w/v) Ehrlich reagent (4-dimethylaminobenzaldehyde, Sigma-Aldrich) in glacial acetic acid were mixed in a new clear bottom 384-well plate. This plate was then incubated at room temperature for 30 minute. The absorbance at 490 nm was measured on Envision plate reader.Compound IC50 values were calculated using the counts of 500 nM of a reference standard treatment as one hundred percent inhibition, and counts of no compound but DMSO treatment as zero percent inhibition.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 559.46, ALogP 8.55, HBA 3, HBD 3, PSA 87.66, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: FFQYFZDMTKFPDM-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.56, ALogP 1.75, HBA 7, HBD 3, PSA 137.93, QED 0.24
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CC2Nc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: KCHWZVYWYXJBDP-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.57, ALogP 3.34, HBA 10, HBD 2, PSA 156.66, QED 0.44
Compound (SMILES): COc1ccc2c(c1)CC[N+]1(C)CCCC21.[I-]
InChIKey: KOLCADRWYFMZFP-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 218.32, ALogP 2.53, HBA 1, HBD 0, PSA 9.23, QED 0.66
Compound (SMILES): CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: TXMSSTXNRQZQDT-SANMLTNESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 509.65, ALogP 4.04, HBA 6, HBD 2, PSA 96.97, QED 0.4
Compound (SMILES): c1cc(-c2nc3ccc(OCCCN4CCCC4)cc3o2)cc(C2CCNCC2)c1
InChIKey: PMACZYRZYCCPKP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of CL264-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.54, ALogP 4.83, HBA 5, HBD 1, PSA 50.53, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: UQCGNXYOUQLLPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 105.2 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JMCIPOCGNQTZQT-NHDHXMBVSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2180.75
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C1CCCN1CC2
InChIKey: ZNGIYFCATPLRNY-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha-4/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9ERK7
Assay: Antagonist activity at mouse alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of (S)-nicotine-induced current response measured up to 90 secs by FMP assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 295.38, ALogP 4.18, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC(F)(F)F)c4)c3)nc2n(CC)c1=O
InChIKey: GIQNDKZFMBWVIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NECA-induced increase in cAMP accumulation incubated for 15 mins followed by agonist treatment for 15 mins by HTRF assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.45, ALogP 3.13, HBA 8, HBD 1, PSA 99.73, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccccc2)CC(C)C)cc1
InChIKey: LOYIXSPTTWITNQ-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human transmembrane carbonic anhydrase 9 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 410.44
Compound (SMILES): Cc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1
InChIKey: VINHABQTWNXMAK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 278.33, ALogP 4.18, HBA 2, HBD 0, PSA 25.78, QED 0.72
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)c(C)c2)ncn1
InChIKey: CTQWBODLLAHCOP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of full length recombinant human N-terminal GST-tagged ERK1 expressed in Escherichia coli in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.28, ALogP 5.57, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): O=C1C=CC(=O)c2c1ccc1c2c(=O)[nH]c2ccc(Cl)cc21
InChIKey: CRAGHAGEXPAYKO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of recombinant human full length GST-tagged CDC25C expressed in Escherichia coli BL21-DE3 pLysS using 3-O-methylfluorescein phosphate as substrate after 2 hrs by fluorimetric analysis
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 309.71, ALogP 3.27, HBA 3, HBD 1, PSA 67, QED 0.65
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cncnc3)ccc1C[C@@]21CC[C@H](OC)[C@@H](CC)C1
InChIKey: XWPKJWXXVQEOTC-CXPDZNFNSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 392.5, ALogP 3.45, HBA 6, HBD 1, PSA 82.62, QED 0.87
Compound (SMILES): O=C(c1nc(-c2cccc(Cl)c2Cl)cs1)N1CCOCC1
InChIKey: NLPCGJGNMZKIPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at recombinant human 5-HT2A receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.23, ALogP 3.59, HBA 4, HBD 0, PSA 42.43, QED 0.84
Compound (SMILES): COc1ccc2ncc(-c3ccnc(SC)n3)n2n1
InChIKey: DDXAAHDVGNFNMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 1.92, HBA 7, HBD 0, PSA 65.2, QED 0.54
Compound (SMILES): CC(C)Nc1ccc(-c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)cc1Cl
InChIKey: XEWUTRVIUVZVMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes assessed as increase in glutamate-induced [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 30 mins by Topcount scintillation counting method
Measurement: EC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 408.86, ALogP 5.84, HBA 4, HBD 1, PSA 42.22, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)n1
InChIKey: FFVIVTCGXATTRT-CALCHBBNSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/CyclinA (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.47, ALogP 2.67, HBA 8, HBD 2, PSA 110.51, QED 0.5
Compound (SMILES): CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@@]2(C)CCOC2)c1O
InChIKey: DNXKACKCTLURQN-ACJLOTCBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human whole blood assessed as inhibition of GROalpha-stimulated CD11b upregulation preincubated for 15 mins followed by GROalpha stimulation measured after 15 mins by FITC-staining based FACS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.91, ALogP 3.23, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCN3CCC(Cc4ccccc4)CC3)ccc12
InChIKey: YIBRRLAMNLXGFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.93, ALogP 5.09, HBA 4, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): Cn1c(=O)ccc2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: MREZOHBMPINXNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human BRD9 (130 to 259 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 314.37, ALogP 2.34, HBA 4, HBD 1, PSA 68.17, QED 0.81
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc4ccc(=O)oc4c3)ccc2c1
InChIKey: QDTHXIATRDGOIR-INIZCTEOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 417.46, ALogP 4.25, HBA 5, HBD 1, PSA 77.77, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(C=O)cnn3c2)CC1
InChIKey: ZYJQELHTQSMKFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2L receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC(C)C(NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(Cl)cc2)CC1)C(=O)O
InChIKey: BMBOCTHETPPESB-CAPFRKAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human KOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP level preincubated for 15 to 20 mins followed by forskolin addition by GloSensor assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 455.99, ALogP 3.77, HBA 4, HBD 2, PSA 72.88, QED 0.59
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCn4cnnc4C3)cc2)[C@@H](N(C)C)C1
InChIKey: ZYIDRRJCQVTXNC-VWNXMTODSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.56, ALogP 3.28, HBA 6, HBD 0, PSA 40.43, QED 0.62
Compound (SMILES): Clc1ccc2nc(NC3=NCC4(CN5CCC4CC5)N3)sc2n1
InChIKey: HQEKGUANNJMHFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 348.86, ALogP 2.18, HBA 7, HBD 2, PSA 65.44, QED 0.77
Compound (SMILES): COc1ccccc1CN(C)CCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1
InChIKey: FQLXWXLXLAAIRV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 449.57, ALogP 5.42, HBA 6, HBD 1, PSA 59, QED 0.27
Compound (SMILES): Cc1cc(C)n(C[C@H]2O[C@@H](n3cnc4c(N[C@@H]5CCOC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: RBFWIGCXCSBGDT-AJKMGBEJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.9, ALogP 0.81, HBA 11, HBD 3, PSA 132.37, QED 0.48
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4noc(N5CC[C@H](O)C5)n4)CCC3)cc2)cn1
InChIKey: NOSJALSMQXVYAR-INIZCTEOSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in calcimycin-stimulated human whole blood assessed as reduction in LTB4 production pretreated for 15 mins followed by calcimycin addition after 30 mins by ELISA
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.44, ALogP 2.15, HBA 8, HBD 2, PSA 114.19, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5ccc(Cl)c(Cl)c5)ncnc43)C2)n1
InChIKey: FULPDCCIDPUWGS-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.38, ALogP 4.58, HBA 7, HBD 2, PSA 97.62, QED 0.42
Compound (SMILES): CC(=O)Nc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: KROOMUDDAFBWIK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in human HeLa cell membranes after 180 mins
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 376.37, ALogP 3.83, HBA 6, HBD 1, PSA 78.91, QED 0.75
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc([S+](C)[O-])nc2)C3)ccc2c1COC2=O
InChIKey: YAYSCQJYTVSJEE-LJPZCQIFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 469.61, ALogP 2.82, HBA 7, HBD 1, PSA 88.96, QED 0.53
Compound (SMILES): [O-][S+](Cc1ccsc1)C(c1ccccc1)c1ccccc1
InChIKey: UJEYZCGGXJBRQQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of re-uptake of [3H]MPP+ at human NET expressed in HEK293 cells preincubated for 5 mins followed by [3H]-dopamine addition measured after 3 min by liquid scintillation counting
Measurement: IC50 = 57600 nM (pChEMBL 4.239999771118164)
Descriptors: MW 312.46, ALogP 4.79, HBA 2, HBD 0, PSA 23.06, QED 0.62
Compound (SMILES): CCc1cc2c(cc1Cn1c(C(=O)O)c(Cc3cccc(-c4nnn[nH]4)c3)c(=O)c3cc(OCOC)ccc31)OCO2
InChIKey: PBTTZSSLQDEUPI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity at ETB receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 569.57, ALogP 3.79, HBA 10, HBD 2, PSA 150.68, QED 0.24
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3cc(Cl)ccc3N)n2n1
InChIKey: DKGZXXQSVKWPRW-NSHDSACASA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 331.81, ALogP 2.81, HBA 6, HBD 3, PSA 88.47, QED 0.63
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(Cl)c1
InChIKey: XNTWWHKKRVWSRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of human GAL4-fused PPARdelta LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 445.85, ALogP 4.96, HBA 4, HBD 1, PSA 76.37, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(CCNC(=O)c2cc(C(F)(F)F)ccc2Cl)cc1)NO
InChIKey: LLFKETNCAMHDIE-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 15 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 17.39 nM (pChEMBL 7.760000228881836)
Descriptors: MW 412.8, ALogP 3.85, HBA 3, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): c1ccc(CNc2nc(NC3CC3)nc3ccccc23)cc1
InChIKey: ISNUVLPBKHDGCQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 290.37, ALogP 3.82, HBA 4, HBD 2, PSA 49.84, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(OC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: IKYMQUGAALTSMB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR2 (403 to 822 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 505.36, ALogP 5.26, HBA 8, HBD 2, PSA 103.83, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)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: LNQPYYBGLQBUEO-FXRUNAACSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin 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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1061.39
Compound (SMILES): NC(=O)Cn1cc2nccc(Nc3ccnc(-c4cc(Cl)ccc4F)c3)c2n1
InChIKey: XOVIZSKBBMSMQJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 396.81, ALogP 3.51, HBA 6, HBD 2, PSA 98.72, QED 0.54
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@H](NC(=O)C3CC3)C2)[nH]n1
InChIKey: CXEXTVGTDZRKJS-NSHDSACASA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using biotinylated H3K4me3 as substrate preincubated for 10 mins followed by substrate addition measured after 45 mins in presence of 25 uM alpha-KG by AlphaLisa assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 290.37, ALogP 1.27, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: YFGWOIUCXMGHFJ-MYVNYAGQSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at EYFP-fused human MC5R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 109.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1032.22
Compound (SMILES): Cc1cc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)ccc1O
InChIKey: UFNDUDYGPWPHDE-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Degradation (MCF7 Cells): Plate MCF7 cells at 0.3 million cells/mL (100 l/well) in black, clear-bottom 96-well plates (Greiner, catalog number 655090) in DMEM/F12 media (Gibco, catalog number 11330) supplemented with 10% charcoal-stripped serum (Gemini Bio-Products, catalog number 100-119), and incubate them at 37° C., 5% CO2 for 24-36 hours. Next day, make 10× solution of ligands in DMSO and add the solution to the cells to achieve a final concentration of 10 uM. A DMSO control is required for relative calculations, and fulvestrant is used as a positive control for ER degradation. The cells are subjected to the in-cell Western assay after incubating cells with ligand for 18-24 hours.Media is removed from the plates by decanting, and cells are immediately fixed with 100 μl of 3.7% formaldehyde in PBS using a multi-channel pipettor. Add formaldehyde to the sides of the wells to avoid cell disruption. Plates are incubated at room temperature for 20 minutes without shaking. The fix solution is then removed and cells are permeabilized with 100 μL/well of 0.1% Triton X-100 in PBS. The lysate is then blocked by adding 50 uL/well of blocking solution (3% goat serum, 1% BSA, 0.1% cold fish skin gelatin and 0.1% Triton X-100 in PBS, pH 7.4) and allowed to shake at room temperature for 2 hr, or alternatively, at 4° C. overnight.After blocking, 40 μL/well of the primary antibody against ERα (HC-20) (Santa cruz, catalog number 543) diluted at 1:3000 in blocking buffer diluted 1:3 with PBS is added to each well, except the negative control wells (which are used for background subtraction) and the plate is sealed and incubated overnight at 4° C. Next day, the primary antibody solution is removed and the wells are washed three times with 0.1% TWEEN in PBS, with each wash lasting 5 minutes. 40 μL/well of secondary antibody (Biotium CF770 goat anti-rabbit 1:2000, catalog number 20078) and DRAQ5 (DNA stain, 5 mM, Thermo Scientific, catalog number 62251) diluted at 1:10000 in blocking buffer diluted 1:3 with PBS is then added to all the well, including the negative control wells, and the plate is allowed to incubate on shaker at room temperature for 2 hr. The secondary antibody solution is then removed and the plates are washed three times as described above. The plate is then washed one final time with PBS alone to minimize auto-fluorescence. The plate is then cleaned and read on LiCor Odyssey imager.For % response calculations, first divide integrated intensities for 700 channel (ER) by integrated intensities for 800 channel (DNA normalization); 700 (ER)/800 (DNA). This will be referred to as the normalized value. Then subtract average of negative control wells (no primary antibody) from all normalized values. This corresponds to negative subtraction. % response=(Valueunknown/ValueDMSO control)*100.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 418.47, ALogP 6.18, HBA 5, HBD 3, PSA 86.99, QED 0.34
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)c1ccc4cccnc4c1O3)CCCC2
InChIKey: KIKQXFWUWFWQLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometry based Ellman method
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 379.46, ALogP 5.38, HBA 4, HBD 1, PSA 61.03, QED 0.42
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CCC4)c3)ccc12
InChIKey: QCXSPIQLVJHNHV-QFIPXVFZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at recombinant human beta2 adrenergic receptor expressed in CHO cells assessed as accumulation of cyclic AMP after 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.56, ALogP 2.87, HBA 6, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C
InChIKey: GMAVZOAXIGWUEM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 490.03, ALogP 4.84, HBA 8, HBD 3, PSA 105.24, QED 0.39
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3csc4ccsc34)CC1)CCCC2O
InChIKey: GNKPMACIWWMQOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 430.6, ALogP 3.02, HBA 8, HBD 1, PSA 61.6, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2c(Cl)ccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: BUBIAPCEJNADFR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human DP2 receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.86, ALogP 3.08, HBA 5, HBD 1, PSA 89.26, QED 0.72
Compound (SMILES): COc1cccc(CNC[C@H]2C[C@@H]2c2cc(F)ccc2OC)c1.Cl
InChIKey: YJYPPXPIOCZZPT-CVLQQERVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(Br)cc3)cc2NC1=O
InChIKey: UEXQCVCUPABHBX-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.5, ALogP 4.47, HBA 8, HBD 3, PSA 135.3, QED 0.26
Compound (SMILES): Cn1c(=O)[nH]c2cc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)ccc21
InChIKey: OGFBLTYSHLJDTR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.42, ALogP 2.75, HBA 5, HBD 2, PSA 95.4, QED 0.51
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: PEINCWDADMYOAX-NCCXDUJKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in HEK293 cells after 1 hr by scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 818.98, ALogP 1.78, HBA 7, HBD 8, PSA 244.94, QED 0.06
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: POFVJRKJJBFPII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 496.66, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.47
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCN(c3ccccn3)CC2)cc1O
InChIKey: IMGMAVHYEBYBML-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 383.49, ALogP 3.36, HBA 6, HBD 1, PSA 65.9, QED 0.53
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)NCc2ccc(F)cc2)CC4)cn1
InChIKey: GFKFAJOPXOJYTI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin) using PIP2 as substrate by HTRF assay
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 503.54, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.43
Compound (SMILES): N#CCc1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: LUJWTVHNJBXBQP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 239.24, ALogP 1.6, HBA 5, HBD 1, PSA 91.39, QED 0.75
Compound (SMILES): CC1(C)NC(=O)c2c(Cl)cc(Nc3cc(N)ncn3)c(=O)n21
InChIKey: XRIMGCCVXQKXAF-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length N-terminal GST-tagged recombinant human MNK2 expressed in baculovirus expression system using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 320.74, ALogP 1.05, HBA 7, HBD 3, PSA 114.93, QED 0.76
Compound (SMILES): CCN(CC)CCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: ZCCVLZJUIKJUDQ-BMRADRMJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of butyrylcholinesterase (unknown origin) using butyrylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 22150 nM (pChEMBL 4.659999847412109)
Descriptors: MW 410.56, ALogP 5.24, HBA 4, HBD 1, PSA 50.8, QED 0.36
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)O)ccc3C2=O)c(OC)c1
InChIKey: LTASRECSFOJROM-IDUWFGFVSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase assessed as enzyme-inhibitor complex using varying levels of xanthine as substrate by Line-weaver burk plot analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 356.33, ALogP 2.78, HBA 6, HBD 1, PSA 91.29, QED 0.8
Compound (SMILES): COc1ccc(-n2nc3c(N)nc(C)cn3c2=O)cc1
InChIKey: JXUQLDZBZUFVAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine receptor A2A expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 1038 nM (pChEMBL 5.980000019073486)
Descriptors: MW 271.28, ALogP 0.78, HBA 7, HBD 1, PSA 87.44, QED 0.74
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
InChIKey: VNXAZAVJEAIILC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 9.66 nM (pChEMBL 8.020000457763672)
Descriptors: MW 540.65, ALogP 6.62, HBA 9, HBD 1, PSA 117.21, QED 0.15
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(C)=O)CC1)C(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: ONBVKLTUVXERKS-UOBYWILFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1735.06
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c1
InChIKey: ITOJSNQMABUYST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal 17beta-HSD2 using [2,4,6,7-3H]-E2 as substrate after 20 mins in presence of NAD+ by RP-HPLC method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.41, ALogP 3.28, HBA 5, HBD 2, PSA 97.46, QED 0.66
Compound (SMILES): CC1(C)OCCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2)C1=O
InChIKey: QNKJDNOTCJIIQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.83, ALogP 2.77, HBA 6, HBD 1, PSA 85.75, QED 0.75
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC(C)(C)C)C(=O)NC(CC(C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(N)=O)NC(=O)C(CC(C)(C)C)NC1=O
InChIKey: HBWBMLKOCYUNSK-QFYHAKEISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to recombinant human GFP-fused ERbeta LBD (259 to 498 residues) expressed in Escherichia coli BL21(DE3) after 40 mins in presence of 17beta-estradiol by fluorescence polarization assay
Measurement: Kd = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 1595.89
Compound (SMILES): CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4cccs4)cc(-c4ccc([N+](=O)[O-])cc4)c3c(=O)n12
InChIKey: JMWNCVXIRFFUJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 587.6, ALogP 3.58, HBA 12, HBD 1, PSA 185.45, QED 0.17
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1c1ccccc1)C2
InChIKey: QRVIHLRCMHRVCQ-UTLLKELSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.953 nM (pChEMBL 9.020000457763672)
Descriptors: MW 426.6, ALogP 4.98, HBA 3, HBD 1, PSA 26.71, QED 0.75
Compound (SMILES): CN(CCc1ccc(C(C)(C)C)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: IVVWECVNHGBUAT-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of human recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.52, ALogP 2.83, HBA 5, HBD 2, PSA 74.07, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: HROQLEWKASEJJL-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 4.54, HBA 4, HBD 2, PSA 79.79, QED 0.69
Compound (SMILES): C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(N2CCOCC2)c2ccccc21.[I-]
InChIKey: FBTQRTOCSHSOBR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 370.48, ALogP 4.15, HBA 2, HBD 1, PSA 32.14, QED 0.55
Compound (SMILES): C[C@H]1CNC(=N)N1CCc1ccc(Cl)nc1
InChIKey: RUBKLGVUMFJSBC-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 238.72, ALogP 1.51, HBA 2, HBD 2, PSA 52.01, QED 0.79
Compound (SMILES): Cc1cnsc1N1CCC2(CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)C1=O
InChIKey: SNUAAINMNKBCLX-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.55, ALogP 2.98, HBA 7, HBD 1, PSA 82.97, QED 0.73
Compound (SMILES): COc1cc2nc(C3CCCCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: CXHSPDIJBBFXBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of recombinant GLP catalytic SET domain (982 to 1266 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 384.52, ALogP 4.2, HBA 6, HBD 1, PSA 59.51, QED 0.83