lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: ONTXBBDJPXKKSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 502.02, ALogP 5.11, HBA 4, HBD 3, PSA 90.12, QED 0.34
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccc(Br)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: OTWCZMVWWUSEHG-RUZDIDTESA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 544.51, ALogP 5.27, HBA 5, HBD 1, PSA 66.84, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N2CCC3(CCNCC3)CC2)cc1
InChIKey: OJPBMIZUSSIFGI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Antagonist activity at human alpha1beta2delta GABAA receptor expressed in HEK293 Flp-In cells by FMP assay
Measurement: Ki = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 272.39, ALogP 2.6, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N4CCOCC4)ccc3[nH]1)n2Cc1ccccc1
InChIKey: IAKSTNSJDXPOSE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 471.52, ALogP 1.78, HBA 8, HBD 2, PSA 113.83, QED 0.4
Compound (SMILES): FC(F)(F)c1cc(NC[C@H]2CCCN2)c2cn[nH]c2c1
InChIKey: RCCAGXPMHDFDHU-SECBINFHSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 284.29, ALogP 2.75, HBA 3, HBD 3, PSA 52.74, QED 0.81
Compound (SMILES): CN=S(C)(=O)c1ccc(-c2ccccc2OCF)cc1
InChIKey: RPROUDMBDHWZMU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1R expressed in SK-N-MC cells assessed as inhibition of DA-induced cAMP production pretreated with compound for 15 mins followed by dopamine EC70 addition measured after 15 mins by HTRF assay
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.36, ALogP 3.75, HBA 3, HBD 0, PSA 38.66, QED 0.86
Compound (SMILES): FC(F)(F)c1nccc(NC2CCN(c3ccc4nnc(Cl)n4n3)CC2)n1
InChIKey: QWSJZDYIIOVNKU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT1 assessed as cleavage of substrate using fluorescent labeled Ac-LRSR-Rh110 peptide as substrate incubated for 30 mins followed by substrate addition and measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 398.78, ALogP 2.67, HBA 8, HBD 1, PSA 84.13, QED 0.73
Compound (SMILES): Cc1ccc2ccc(N[C@H]3CC[C@H](CNc4ncc(C(C#N)C(=O)NC5COC5)cn4)CC3)nc2c1Cl
InChIKey: NJUIOXKEPURYIM-FCDKUWBWSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human G-401 cells assessed as reduction in H3K27 methylation incubated for 48 hrs by ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 520.04, ALogP 4.19, HBA 8, HBD 3, PSA 124.85, QED 0.4
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(C)cc1)C(C)C)C(=O)OCC
InChIKey: DAHCQEZGDPAWMK-JZUXPKGKSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 503.6, ALogP 1.66, HBA 7, HBD 3, PSA 139.9, QED 0.26
Compound (SMILES): N[C@@H]1COCC12CCN(c1cnc3c(Sc4cccc(Cl)c4Cl)n[nH]c3n1)CC2
InChIKey: KAOHZVCVDBIQAP-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal 6His-tagged full-length H2N-VE(pY)LDLDLD(PEG8)RVD(pY)VVVDQQ-amide-activated SHP2 (247 to 529 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using DiFMUP as substrate preincubated for 10 to 30 mins with activating peptide prior to compound addition for 30 mins followed by substrate addition and measured for 6 mins by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.38, ALogP 3.76, HBA 7, HBD 2, PSA 92.95, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1cc2nc(Nc3ccc(Br)cc3)c(Nc3ccc(Br)cc3)nc2cc1Cl
InChIKey: MRKZUJQDLZOUDU-UHFFFAOYSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as substrate by fluorescence spectrophotometer
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 597.72, ALogP 6.67, HBA 6, HBD 3, PSA 96.01, QED 0.23
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CC4CCCCC4)CC3)nc12
InChIKey: TUKXXYVPWUSZAM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 400.59, ALogP 4.13, HBA 5, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)cc3n2)cc1
InChIKey: XGSIQFITHSRNIR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 407.82, ALogP 4.54, HBA 6, HBD 1, PSA 102.95, QED 0.39
Compound (SMILES): N#Cc1cccc(C#CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: ZCAVLPZYBHFZTH-GMDRLUGNSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of recombinant NNMT (unknown origin) assessed as reduction in MNA concentration incubated for 10 mins measured after 30 mins by LC-MS/MS-MRM analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.52, ALogP -0.94, HBA 12, HBD 5, PSA 209.66, QED 0.23
Compound (SMILES): CN(C)C(=O)CN1CCC(c2cc3c(-c4ccc(=O)n(CC5CCOCC5)c4)ccnc3[nH]2)CC1
InChIKey: MMAIFDSGMXPVOC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of 5 mM ATP by plate reader analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.61, ALogP 3.09, HBA 6, HBD 1, PSA 83.46, QED 0.59
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)Nc1cccc(O)c1
InChIKey: CVEXYILKGMDZTJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.26, ALogP 3.59, HBA 2, HBD 2, PSA 49.33, QED 0.91
Compound (SMILES): Cc1ccccc1CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: HEZROHHBEUIFJC-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R expressed in human HEK293 cells assessed as inhibition of cAMP level incubated for 30 mins by cAMP-glo assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 342.4, ALogP 4.98, HBA 3, HBD 1, PSA 55.13, QED 0.57
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1C
InChIKey: KIEVZOTYTPVHCW-KRWDZBQOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 311.19
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3c(Br)c(Br)c(Br)c(Br)c3C2=O)cc1
InChIKey: LLUWGZWLBVJQJL-VYVUJPJFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 778.07, ALogP 5.34, HBA 6, HBD 2, PSA 139, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(CC(=O)NCCNc5cccc6c5C(=O)N(C5CCC(=O)N(C)C5=O)C6=O)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIKey: BZXSDSVDQKWSGO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) incubated for 10 mins by HTRF KinEASE-TK assay
Measurement: IC50 = 1404 nM (pChEMBL 5.849999904632568)
Descriptors: MW 883.89, ALogP 4.21, HBA 14, HBD 5, PSA 210.54, QED 0.06
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIKey: HOTQVSOCQDWZJD-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 593.67, ALogP 2.97, HBA 9, HBD 4, PSA 171.72, QED 0.28
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3nccc(Sc4cnc(N5CCC(C)(N)CC5)cn4)c3Cl)nc2n1C1CCCC1
InChIKey: FCVULWLGEGJWIH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 607.19, ALogP 5.3, HBA 11, HBD 2, PSA 130.98, QED 0.29
Compound (SMILES): Cc1cc(CNC2CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
InChIKey: IKPTXEMQIDLSIH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using ATKAARKSAPATGGV-Lys (me)2-KPHRYRPG polypeptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 406.53, ALogP 5.65, HBA 4, HBD 1, PSA 53.64, QED 0.47
Compound (SMILES): N#Cc1ccc(-n2ccc(CCCNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1C(F)(F)F
InChIKey: SNMWPPANYYGMNB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.39, ALogP 4.03, HBA 6, HBD 1, PSA 113.85, QED 0.34
Compound (SMILES): CCn1cc(Nc2ncc3cccc(-c4ccc(OC)cc4)c3n2)cn1
InChIKey: TWEPWCUIQKRSBO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 4.27, HBA 6, HBD 1, PSA 64.86, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(=O)n(C(C(=O)Nc5nccs5)c5ccccc5)cnc4c3)cc2)CC1
InChIKey: RMCSLPZUGRSYKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in insect cells incubated for 30 mins in presence of ATP by HTRF kinase assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 536.66, ALogP 4.5, HBA 8, HBD 1, PSA 83.36, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(NCCC(=O)c2ccc3ccccc3c2)cc1
InChIKey: SJWNOQILXJWPSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 331.4 nM (pChEMBL 6.480000019073486)
Descriptors: MW 354.43, ALogP 3.17, HBA 4, HBD 2, PSA 89.26, QED 0.67
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccc1S(C)(=O)=O
InChIKey: BONQSAAWAZVOPD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin)
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 512.63, ALogP 4.67, HBA 9, HBD 2, PSA 115.57, QED 0.45
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)CC1CCCCC1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: VGXDXFASTYRNAT-NDEPHWFRSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TG2 (unknown origin) using Cbz-Glu(gamma-p-nitrophenyl ester)Gly (AL5) as substrate and measured by colorimetric assay
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 546.71, ALogP 4.05, HBA 4, HBD 2, PSA 98.82, QED 0.33
Compound (SMILES): O=C(CCc1ccc(O)c(O)c1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIKey: YJSJKVMKZYLGQP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK-peptide as substrate incubated for 30 mins in presence of [gamma-33P]-ATP
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.54, ALogP 2.5, HBA 6, HBD 2, PSA 111.04, QED 0.57
Compound (SMILES): CCc1ccc2c(CC(=O)NCC3COc4ccccc4O3)coc2c1
InChIKey: RBBXNQFENZZCEG-UHFFFAOYSA-N
Target: Aminoacyl tRNA synthase complex-interacting multifunctional protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13155
Assay: Inhibition of AIMP2-DX2 in human A549 cells by luciferase assay
Measurement: IC50 = 8146 nM (pChEMBL 5.090000152587891)
Descriptors: MW 351.4, ALogP 3.49, HBA 4, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1
InChIKey: YJGYJPZYSQTACG-OKILXGFUSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) by SPR analysis
Measurement: Kd = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 500.38, ALogP 3.96, HBA 7, HBD 3, PSA 95.07, QED 0.46
Compound (SMILES): CC(C)c1c(-c2ccncc2CO)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: MFXBSSFPPJPYPW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.48, ALogP 4.31, HBA 3, HBD 3, PSA 60.94, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: VMEHOLHTABFZJF-SWQHDHIYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 5946 nM (pChEMBL 5.230000019073486)
Descriptors: MW 363.42, ALogP 3.25, HBA 5, HBD 1, PSA 72.81, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LEUGKKCMESLSGI-LDBXAMNXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 808.98, ALogP 1.79, HBA 9, HBD 7, PSA 220.87, QED 0.07
Compound (SMILES): COc1ccc2ncc(F)c(CCCN3CCN(CCc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIKey: VNAUIRAHNMVVSZ-RUZDIDTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: EC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 451.54, ALogP 3.63, HBA 5, HBD 1, PSA 65.9, QED 0.54
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: PBLOKSLGZKWIQI-KRWDZBQOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 508.39, ALogP 2.08, HBA 6, HBD 3, PSA 118.37, QED 0.49
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: SIOYBAYINDLDHP-MUUNZHRXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 515.64, ALogP 4.71, HBA 8, HBD 0, PSA 91.9, QED 0.34
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DVFWYVSLSZOWQM-PFGZVUEHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease using EDANS-RESGIFLETSKR-DABCYL as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1133.47
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: XMOGTWYLFCBPRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at yeast Gal4-fused human PPARalpha LBD transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 449.96, ALogP 4.78, HBA 5, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H]4CC[C@H](C(=O)O)CC4)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JTFVVDMVICDHIG-KNBMTAEXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 516.6, ALogP 3.41, HBA 7, HBD 3, PSA 142.92, QED 0.46
Compound (SMILES): O=C(c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: VOBNAWMKZWMTFG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 = 129.7 nM (pChEMBL 6.889999866485596)
Descriptors: MW 591.51, ALogP 5.72, HBA 7, HBD 0, PSA 84.59, QED 0.25
Compound (SMILES): CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCN(C)CC1)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O
InChIKey: QFSYXSHUJLCXNQ-RRPNLBNLSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 702.93, ALogP 6.88, HBA 9, HBD 0, PSA 102.45, QED 0.22
Compound (SMILES): Cc1ncc(C(=O)Nc2cn3ccnc3c(CN3CCN(c4noc(C(C)(C)C)n4)[C@@H](C)C3)c2C)cn1
InChIKey: GAOACRGOLGSFDD-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant 6His-tagged human RORgamma LBD (264 to 518 residues) assessed as inhibition of biotinylated RIP140 co-activator peptide incubated for 1 hr by FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 503.61, ALogP 3.38, HBA 10, HBD 1, PSA 117.58, QED 0.44
Compound (SMILES): O=C(O)/C=C/C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: RCASBBHKRQOJHO-KZUBDXPFSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1132.37
Compound (SMILES): Cc1cccc2sc(NC(=O)CCN3CCN(CCN(C(C)C)C(C)C)CC3)nc12
InChIKey: RKANPVDHWNNOIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.65, ALogP 3.67, HBA 6, HBD 1, PSA 51.71, QED 0.66
Compound (SMILES): CN(C)CCN(C)c1ncnc2[nH]c(-c3ccc(OCc4ccccc4)cc3)cc12
InChIKey: RMBDWJOOARQYLI-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 401.51, ALogP 4.2, HBA 5, HBD 1, PSA 57.28, QED 0.48
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)c5ccccc5)C4)ncnc3s2)cnc1OC
InChIKey: MSUYBMWWBSZCRC-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.55, ALogP 4.1, HBA 8, HBD 1, PSA 89.47, QED 0.46
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1nnc(C)n1-2
InChIKey: YMFJMRVJWVJJAB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 298.35, ALogP 2.91, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(S(C)(=O)=O)CC2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: NFNUPGDCNWZVIM-SOZISNCCSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 624.73, ALogP -0.88, HBA 10, HBD 5, PSA 225.58, QED 0.17
Compound (SMILES): CC(=O)N1CCN([C@H]2CCC[C@H](NC(=O)c3cc4c(F)ccc(C)c4[nH]3)C2)CC1
InChIKey: PGNLXEBQMQHFNK-IRXDYDNUSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (1434 to 1711 residues) (unknown origin) using SAM and biotin-Ahx-RKSAPATGGVKKPHR-NH2 as substrate preincubated for 30 mins followed by substrate addition by topcount scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.5, ALogP 2.82, HBA 3, HBD 2, PSA 68.44, QED 0.83
Compound (SMILES): CN(C)C1CCN(Cc2cccc(C(=O)Nc3sc4c(c3C(=O)N/N=C/c3ccc(Cl)c(C(F)(F)F)c3)CCN(C3CC3)C4)c2)CC1
InChIKey: BHBKYHHNXDTBFA-KZEIVMGFSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 687.23, ALogP 6.48, HBA 7, HBD 2, PSA 80.28, QED 0.2
Compound (SMILES): COC(=O)c1ccc([C@H](C)NC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: ULRKJNSPFNGHGW-HNNXBMFYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.54, ALogP 4.83, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncnc(OCCCC)c23)c1
InChIKey: QOVPVOPFRVKZHG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin)
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 510.64, ALogP 5.35, HBA 6, HBD 2, PSA 86.38, QED 0.23
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccccc2)c1
InChIKey: OSXKQACZAPGIKC-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 611.74, ALogP 5.99, HBA 5, HBD 4, PSA 134.84, QED 0.13
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc(C)ccc1NS(=O)(=O)CC
InChIKey: MBLVWVPFNLIBCI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 362.45, ALogP 3.41, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): Cc1nc(C)c(C)c(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)c1C
InChIKey: VXASVEDHEJYYKS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 375.56, ALogP 6.05, HBA 2, HBD 2, PSA 40.71, QED 0.58
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)c2nc(NCC(F)(F)F)ncc2cn1-c1ccc2ncccc2c1
InChIKey: HEYUVJFLGRWFDO-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MT2A in MTAP-null human HCT-116 cells after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 481.87, ALogP 5.62, HBA 6, HBD 1, PSA 72.7, QED 0.36
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C(=O)NCc3ccccc3)CC2)s1
InChIKey: UDQMRSVZHWEJET-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of human recombinant OGA pretreated for 20 mins followed by 4-Methylumbelliferyl N-acetyl-(3-D-glucosaminide substrate addition by fluorometer
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 372.49, ALogP 2.63, HBA 5, HBD 2, PSA 74.33, QED 0.82
Compound (SMILES): CC(C)N1CCc2cc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)ccc2C1=O
InChIKey: UBHPJEJMHASIRC-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 461.55, ALogP 3.24, HBA 7, HBD 2, PSA 86.28, QED 0.6
Compound (SMILES): COc1ccc(Oc2ccc(CNCc3cnc4nc(N)nc(N)c4n3)cc2)cc1
InChIKey: BGMTVROBCGUEED-UHFFFAOYSA-N
Target: Pteridine reductase, putative (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q581W1
Assay: Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 403.45, ALogP 2.67, HBA 9, HBD 3, PSA 134.09, QED 0.43
Compound (SMILES): COc1cc(Oc2c(-c3ccc(F)cc3C(C)(C)F)sc3c2ccc2[nH]ncc23)ccc1NC1CN(CCCF)C1
InChIKey: CVVVNJVACIZFGI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 580.68, ALogP 8.04, HBA 6, HBD 2, PSA 62.41, QED 0.18
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(C)ccnc3C(F)F)cc2F)c1=O
InChIKey: FSFIMKABUWVTOA-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 534.42, ALogP 3.3, HBA 9, HBD 2, PSA 124.16, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(C(=O)NO)co2)cc1
InChIKey: WROOOUNLLZRDGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorimetric substrate incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 261.24, ALogP 1.35, HBA 5, HBD 3, PSA 104.46, QED 0.57
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2S1(=O)=O
InChIKey: NOPWJIBMCZYWRO-SVFBPWRDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 517.52, ALogP 0.95, HBA 9, HBD 1, PSA 162.22, QED 0.23
Compound (SMILES): COc1ccc2ccc(=O)n(CCN[C@H]3CC[C@H]4[C@@H](C3)OC(=O)N4c3ccc4c(n3)NC(=O)CO4)c2n1
InChIKey: VGAOCRUUELSAOE-XYJFISCASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Ionworks electrophysiology assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.52, ALogP 1.67, HBA 10, HBD 2, PSA 136.91, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: ACHUFQQVWLUZBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by SDS-PAGE analysis
Measurement: Ki = 41.58 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.42, ALogP 4.47, HBA 6, HBD 1, PSA 94.22, QED 0.52
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccc4[nH]cnc4c3)[nH]2)cc1OC
InChIKey: CEOUAWQZDVTXNL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of recombinant human isoQC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.43, ALogP 3.66, HBA 6, HBD 2, PSA 88.71, QED 0.51
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2cccc(F)c2)n1
InChIKey: ZJDISERVJAYKQH-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.3, ALogP 2.97, HBA 5, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): CNC(=O)c1cccc(-c2ccnc(NC(=O)C3CCOC3)c2)c1
InChIKey: PVBBWYYNHDAMAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of PIP5Kgamma (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 325.37, ALogP 2.08, HBA 4, HBD 2, PSA 80.32, QED 0.9
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3c(O)cccc3n2C)c(C(=O)Nc2ccccc2)c2c(O)cccc21
InChIKey: GOPUZJAXEZPAMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR derived from human A-431 cells using copolymer of Glu/Ala/Tyr as substrate by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 594.72, ALogP 7.39, HBA 8, HBD 4, PSA 108.52, QED 0.14
Compound (SMILES): CNC(=O)[C@@H](CC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO)Cc1ccccc1
InChIKey: FPSMXPGSVWPWCG-AQNXPRMDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.66, ALogP 4.19, HBA 6, HBD 3, PSA 95.5, QED 0.23
Compound (SMILES): CCC=C(C#N)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: NPSYWTLRXOGYIZ-SVBPBHIXSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1-catalyzed nucleotide exchange measured by HTRF assay
Measurement: IC50 = 270.88 nM (pChEMBL 6.570000171661377)
Descriptors: MW 639.2, ALogP 5.11, HBA 9, HBD 0, PSA 112.62, QED 0.25
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(Nc3cc(-c4ccsc4)ccn3)ncc2Cl)c1
InChIKey: KYQPZTULIQBFIM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 447.87, ALogP 6.76, HBA 6, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): O=C1N[C@H](c2nnc(C(F)(F)F)[nH]2)CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@H]1CCc1ccccc1
InChIKey: IUURKRTXOOTHNT-SDHOMARFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit using Suc-LLVY-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.65, ALogP 3.89, HBA 6, HBD 3, PSA 129.31, QED 0.4
Compound (SMILES): COc1cc2ncnc3c2cc1OCCOCCOc1c(Cl)cccc1N3
InChIKey: GMZZIPZXUDZPAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) preincubated with compound 30 mins followed ATP addition incubated for 30 mins by HTRF KinEASE TK assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.82, ALogP 3.82, HBA 7, HBD 1, PSA 74.73, QED 0.68
Compound (SMILES): CCn1cc(S(N)(=O)=O)c2cc(NC(=O)c3cc(-c4cc(Cl)cc(Cl)c4)nc4ccc(OC)cc34)ccc21
InChIKey: AJEFISVRCYRSMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 569.47, ALogP 6.09, HBA 6, HBD 2, PSA 116.31, QED 0.26
Compound (SMILES): COc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)c2ccc(-c3cssc3=S)cc2)cc1OC
InChIKey: JLKHBMWSIKCZJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 890.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.78, ALogP 5.76, HBA 8, HBD 1, PSA 98.93, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc(N3CCN(C)CC3)nc2)c2ccc(C(=O)NCc3c(OC(C)C)cc(C)[nH]c3=O)c(C)c2n1
InChIKey: KCKVJJBMDCADSJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 554.7, ALogP 4.38, HBA 7, HBD 2, PSA 103.45, QED 0.35
Compound (SMILES): CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(CCCCCCCCC(=O)NO)CC4)nc3)cc21
InChIKey: FZEGFVSITXOBKO-SSEXGKCCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 697.93, ALogP 6.58, HBA 8, HBD 4, PSA 135.59, QED 0.06
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)C(CC1(F)CCN(Cc3ccc(F)c(Cl)c3)CC1)C2
InChIKey: ASVYDUMYRZSGRZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.98, ALogP 4.59, HBA 5, HBD 0, PSA 55.84, QED 0.6
Compound (SMILES): O=C1NC(c2ccccc2F)Nc2cccc(Cl)c21
InChIKey: PDOSALGMKWHBOU-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 276.7, ALogP 3.33, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1
InChIKey: HAXBJJXPLDXDIL-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human RORgammat expressed in COS7 cells by luciferase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 470.02, ALogP 4.22, HBA 5, HBD 1, PSA 78.43, QED 0.71
Compound (SMILES): CC(NC(=O)c1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)cc1)c1ccccc1
InChIKey: AJJBGZJAGZSMJI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to recombinant human GST-tagged glucocorticoid receptor ligand binding domain by TR-FRET assay relative to control
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 421.55, ALogP 4.66, HBA 5, HBD 2, PSA 66.89, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc3[nH]ccc23)CC1
InChIKey: AIWSGCWGBIMXOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant EGFR T790M/L858R mutant (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.32 nM (pChEMBL 7.909999847412109)
Descriptors: MW 491.6, ALogP 3.02, HBA 8, HBD 2, PSA 98.85, QED 0.49
Compound (SMILES): CCOc1cn(C[C@H](NC(=O)[C@@H](C)c2ccccc2)c2ccc(OCC3CCC3)cc2)nn1
InChIKey: QPGSHJJVSZCMRX-CYFREDJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells coexpressing PPLS-HA assessed as reduction in forskolin-stimulated cAMP production and measured after 90 mins by Lance TR-FRET cAMP assay
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 448.57, ALogP 4.52, HBA 6, HBD 1, PSA 78.27, QED 0.47
Compound (SMILES): CON(C)C(=O)c1ccc([C@H](C)NC(=O)c2c(Cc3ccc(F)cc3)sc3c2CCOC3)cc1
InChIKey: WKGPYXIFZKUNFY-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in CHO/Galpha16 cells preincubated for 15 mins followed by PGE2 addition by calcium flux assay
Measurement: IC50 = 186.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 482.58, ALogP 4.68, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): O=C1OCCN1C(=O)C(Cc1ccco1)Sc1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIKey: MSTFBYKYODXVAK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His6-tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using DABCYL-KTSAVLQ1SGFRKM-E(EDANS)-NH2 as substrate preincubated for 15 mins followed by substrate addition by FRET analysis
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 481.96, ALogP 5.01, HBA 7, HBD 0, PSA 77.57, QED 0.35
Compound (SMILES): CCn1ccc2c(C(=O)N[C@H]3CC[C@H](OCCOC)CC3)cc(-c3cncs3)nc21
InChIKey: ILCHEDRZSULZJJ-WKILWMFISA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human his tagged CD38 using N6-etheno-NAD as substrate by fluorescence microplate reader assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 428.56, ALogP 3.88, HBA 7, HBD 1, PSA 78.27, QED 0.55
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)nc1-c1ccc(Cn2ccnc2C(C)(C)C)cc1
InChIKey: GMTPJPRHGWVSLP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT2 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.73, ALogP 5.77, HBA 8, HBD 1, PSA 103.18, QED 0.33
Compound (SMILES): COc1ccc(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)cc1
InChIKey: YYIPBRZNQMXQGE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.39, ALogP 4.54, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): N.O=C(O)c1cc(-c2ccc(CNCc3ccc([N+](=O)[O-])cc3)o2)ccc1O
InChIKey: IPTWVZQNSIVDPO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human recombinant LDHA using pyruvate as substrate preincubated for 10 mins followed by substrate addition and measured every 60 sec for 10 mins in the presence of NADH by fluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.35, ALogP 3.55, HBA 6, HBD 3, PSA 125.84, QED 0.43
Compound (SMILES): N#Cc1ccc(-n2ccc(CC(=O)Nc3ccncc3)n2)cc1C(F)(F)F
InChIKey: ADDPIMIKAGGXNT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.32, ALogP 3.34, HBA 5, HBD 1, PSA 83.6, QED 0.76
Compound (SMILES): NCCCCC(NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: MPVLDNDKDIFLCV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.45, ALogP 2.21, HBA 4, HBD 3, PSA 109.49, QED 0.59