lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: SDQPWENSCDPIGR-HJRQUUCWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation by FRET assay
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 4384.87
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccn[nH]2)n1
InChIKey: DQYODWFXYQMVAP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 312.34, ALogP 2.29, HBA 6, HBD 3, PSA 113.41, QED 0.68
Compound (SMILES): Cc1cc(F)cc(CNc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: KMEGQNKGSCVGJZ-FNORWQNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrkA (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 358.42, ALogP 5.19, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): C[C@H]1COC[C@H](C)N1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: BFPCFGGFGQMJQG-QWRGUYRKSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.86, ALogP 4.05, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): O=C(O)c1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: GFQGFOJCOPZGPB-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.16, ALogP 1.63, HBA 3, HBD 1, PSA 80.44, QED 0.58
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)c(Br)c1C(C)(C)C
InChIKey: NHWNLMFQAHUAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 388.35, ALogP 3.63, HBA 4, HBD 2, PSA 67.15, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2cc(F)c(=O)[nH]c2=O)c1
InChIKey: DGMJHWZCRVOAEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.31, ALogP -1.04, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C#N)cn3)ccc2F)C[S@@]2(=O)=NCC(F)(F)CN2C(N)=N1
InChIKey: GIYDWQFARRGSKJ-RTHCMUBDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level measured after 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.46, ALogP 1.62, HBA 8, HBD 2, PSA 149.72, QED 0.68
Compound (SMILES): OC1CCN(Cc2ccccc2)CC1
InChIKey: BPPZXJZYCOETDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.27, ALogP 1.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2Cc3ccc(C(N)=O)cc3C2)n1
InChIKey: QEAYKBGEHPZBIL-CQSZACIVSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 540.53, ALogP 2.04, HBA 6, HBD 3, PSA 150.72, QED 0.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: LRSYPJHDWUKEPT-GEISNHDDSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 5532.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]4CCCN4C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc4ccccc4)NC1=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N2
InChIKey: VORQNLHEKKTSGM-RAHDMFITSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of full length recombinant human POP expressed in Escherichia coli BL21 cells using Z-Gly-Pro-AMC as substrate measured for 5 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 3562.11
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KSEOYWNJEWSALX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.48, ALogP 3.84, HBA 6, HBD 3, PSA 97.25, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2ccccc2C(N)=O)CC1.Cl
InChIKey: YEPLFRAGZVDZKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.49, ALogP 2.33, HBA 5, HBD 2, PSA 87.9, QED 0.72
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2=COCC2)CC1
InChIKey: OQEPLGJAZCPSSS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 383.37, ALogP 3.12, HBA 3, HBD 2, PSA 70.67, QED 0.84
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(Cl)nn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: HTZWPHWSKXLSGW-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.76, ALogP 2.32, HBA 7, HBD 1, PSA 90.52, QED 0.69
Compound (SMILES): CN1CCC(c2cc(-c3cn(C(=O)NCCCCc4ccccc4)c(=O)o3)ccc2F)CC1
InChIKey: AIRDPTFBWVLSBS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.54, ALogP 4.64, HBA 5, HBD 1, PSA 67.48, QED 0.53
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](N)[C@H]1OC(O)C1CO1
InChIKey: OUQHIYLYXNEVEU-JKHXMZLYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 512.57, ALogP 3.41, HBA 7, HBD 4, PSA 127.06, QED 0.22
Compound (SMILES): CONC(=O)c1ccc(N(Cc2ccc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: FELKYTDLWHXWQR-JOCHJYFZSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 670.63, ALogP 5.25, HBA 6, HBD 1, PSA 108.91, QED 0.14
Compound (SMILES): O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MJXURPXSMJDLAS-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.34, ALogP 5.73, HBA 4, HBD 0, PSA 66.69, QED 0.33
Compound (SMILES): CNC(=O)[C@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: QWTLJZSIFBCFBX-NEPJUHHUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.42, ALogP 2.78, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC1
InChIKey: UQFHMEVGZKHGGF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) in presence of substrate incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 535.02, ALogP 4.93, HBA 7, HBD 2, PSA 82.62, QED 0.33
Compound (SMILES): Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1.Cl
InChIKey: YOLJLFMMUXPLKD-VNJAQMQMSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of Tryptophan hydroxylase 1 (unknown origin) incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 546.94, ALogP 4.51, HBA 8, HBD 3, PSA 142.17, QED 0.29
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1
InChIKey: ILDNHGDMFHLNNS-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 512.79, ALogP 7.32, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccc(O)cc4)cc3)cc2[nH]1
InChIKey: KLPDTBKKVUVTMZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibitory Enzyme Activity (In Vitro Assay): Reagents used: L-Dihydroorotic acid, Sigma, D7128, 2,6-Dichloroindophenol sodium salt hydrate, sigma, D1878 Dimethyl sulfoxide (DMSO), spectroscopic grade purchased from Spectrochem, cat no. 0704209, B. no.3183650 Decylubiquinone, Sigma, D7911.Preparation of Solutions/Reagents:Buffer Preparation: 50 mM tris HCl, 150 mM KCl, and pH 8.0, 0.8% triton.L-Dihydroorotic acid stock solution of 20 mM in buffer.2, 6-Dichloroindophenol Sodium salt hydrate stock solution of 20 mM in buffer.Decylubiquinone stock solution of 20 mM in buffer.DMSO used as vehicle.Procedure:5 μL of Dimethyl sulfoxide or a compound of formula (I) in DMSO solution was added to the wells of a 96 well plate. Compounds of formula (I) were measured at 10 μM.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 344.37, ALogP 4.61, HBA 3, HBD 3, PSA 86.21, QED 0.51
Compound (SMILES): CCCC[C@@H](CO)Nc1cc(N)nc2ccccc12
InChIKey: ILKNYUIUUMUPMV-NSHDSACASA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 3, PSA 71.17, QED 0.75
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\Sc3ccccc3C2=O)o1
InChIKey: ABAMPLTYAXDEBF-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 5.49, HBA 5, HBD 0, PSA 73.35, QED 0.35
Compound (SMILES): CCn1nccc1-c1ccnc2[nH]ccc12
InChIKey: QGCDJVRAMTZHTL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 212.26, ALogP 2.45, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)OCc2ccc([C@@H](CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1.Cl.Cl
InChIKey: LDKTYVXXYUJVJM-FBHGDYMESA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human GST-tagged ROCK2 catalytic domain expressed in baculovirus expression system by Kinase-Glo luminescent kinase assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.54, ALogP 4.89, HBA 5, HBD 2, PSA 94.31, QED 0.39
Compound (SMILES): Cl.NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SLSXAHLRIYRHBE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-labeled RHKK(Ac) LM peptide as substrate incubated for 60 mins by electrophoretic mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.47, ALogP 4.67, HBA 2, HBD 1, PSA 26.02, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: KLGLHGCLJBABEG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 567.69, ALogP 6.85, HBA 6, HBD 3, PSA 96.53, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(Oc2cc(Oc3cccc(/C=C4\SC(=O)NC4=O)c3)ncn2)CC1
InChIKey: ZYRRRKVQXWVKTQ-BOPFTXTBSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 470.51, ALogP 3.59, HBA 9, HBD 1, PSA 119.95, QED 0.63
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC4(F)CNC4)n3)cc12
InChIKey: CXHDPTXKMJCIQC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.34, ALogP 2.02, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): CN1CCCN(c2nc3ncc(Cl)cc3n3cnnc23)CC1
InChIKey: PLSIRSPTBSKMDP-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 317.78, ALogP 1.47, HBA 7, HBD 0, PSA 62.45, QED 0.68
Compound (SMILES): Cc1ccc2nc(NCC(O)COc3ccc4c(C)c(Cc5ccccc5)c(=O)oc4c3)sc2c1
InChIKey: JGEMUTDIYZJPFT-UHFFFAOYSA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in human A549 cells assessed as reduction in virus entry measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 486.59, ALogP 5.46, HBA 7, HBD 2, PSA 84.59, QED 0.28
Compound (SMILES): C(=N\C1CCN(Cc2ccccc2)C1)\c1ccccc1
InChIKey: ZLKPJIXUEUCDST-UYRXBGFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 4121 nM (pChEMBL 5.380000114440918)
Descriptors: MW 264.37, ALogP 3.38, HBA 2, HBD 0, PSA 15.6, QED 0.77
Compound (SMILES): CC(CCO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: IQEXGNICMLKERI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.44, ALogP 2.26, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): COc1cc(OC)c2c(N3CCCC3)nc(-c3cc(C)c(OCCCC(=O)NO)c(C)c3)nc2c1
InChIKey: QWBFWNHFKNTICR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human His-tagged HDAC6 expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Ac)-AMC as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 480.57, ALogP 4.2, HBA 8, HBD 2, PSA 106.04, QED 0.27
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3SC(F)F)c[nH]c2c1
InChIKey: CSQZZFPLCDWCHI-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 400.46, ALogP 3.98, HBA 6, HBD 3, PSA 89.42, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DPRRRPISZZAPRW-HZBPPLAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 3865.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)CCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: FREPDJDTHCTIBT-VFRAUONQSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Substrate activity at ENT1 in human BXPC-3 cells assessed as inhibition of cell growth pretreated with ENT1 inhibitor nitrobenzylthioinosine for 5 mins measured after 72 hrs by SRB assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1117.29
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cc1
InChIKey: SCLLYPUWUDJNMX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant human full-length His-tagged Aurora B expressed in baculovirus expression system using 5-FAM-LRRASLG-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 9.968 nM (pChEMBL 8)
Descriptors: MW 527.58, ALogP 6.23, HBA 6, HBD 3, PSA 113.08, QED 0.24
Compound (SMILES): CNc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: MDXBTZWYRHPQKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 342.4, ALogP 2.25, HBA 6, HBD 3, PSA 98.58, QED 0.79
Compound (SMILES): COc1ccc(-c2cccc(C(C)=O)c2)n2nc(C3CC3)nc12
InChIKey: RKXZIARGENBWKB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 307.35, ALogP 3.48, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(NCc3cccc(Cl)n3)oc12
InChIKey: VENUVOFUVDAPTB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 430.89, ALogP 3.34, HBA 7, HBD 2, PSA 100.72, QED 0.6
Compound (SMILES): COc1c(F)cc(Cl)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12
InChIKey: SHNDOZSYOIZPOH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 386.77, ALogP 3.17, HBA 6, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: GZIUKLLPDUMANV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 526.06, ALogP 3.5, HBA 4, HBD 1, PSA 62.89, QED 0.51
Compound (SMILES): Clc1ccc(C2Nc3ccc4ccccc4c3C3C=CCC32)cc1
InChIKey: UKVXEQUUZSTQOW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells transfected with ARR2 PB-eGFP assessed as inhibition of DHT-induced transcriptional activity measured after 3 days by fluorescence assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 331.85, ALogP 6.32, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ORWWEFNRIIMKFU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1ccc(C2(C(F)(F)F)CC2)cc1
InChIKey: GGKYQVCAEWCQFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 350.39, ALogP 3.67, HBA 4, HBD 0, PSA 33.95, QED 0.84
Compound (SMILES): CNc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: PHEGDBVVFIATGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.03388 nM (pChEMBL 10.470000267028809)
Descriptors: MW 437.92, ALogP 4.13, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccccc2F)[C@@H](O)[C@H]1O
InChIKey: XDEAFXITXQUMNN-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 624.69, ALogP 2.13, HBA 13, HBD 4, PSA 201.01, QED 0.16
Compound (SMILES): N[C@H](CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)Cc1ccccc1
InChIKey: RCEBIRBTJLDYSL-ZDUSSCGKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 440.95, ALogP 3.72, HBA 6, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BDHGVECRVCWGHB-OKCVXOCRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5481.1 nM (pChEMBL 5.260000228881836)
Descriptors: MW 504.02, ALogP 5.13, HBA 6, HBD 1, PSA 104.48, QED 0.37
Compound (SMILES): O=C(c1cc(C(F)(F)F)[nH]n1)N1CCc2[nH]c3ccc(OC(F)(F)F)cc3c2C1
InChIKey: FRBKMQQCJWNCDI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 418.3, ALogP 4.01, HBA 3, HBD 2, PSA 74.01, QED 0.62
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIKey: ITLAXNPMKHSQIH-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 674.7, ALogP 3.01, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(C(F)(F)F)cc1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: GMNZJIDALYEEFG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 46.32 nM (pChEMBL 7.329999923706055)
Descriptors: MW 621.61, ALogP 6.58, HBA 7, HBD 1, PSA 108.34, QED 0.11
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: OFATVJAEJSKMMU-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta plate reader method
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 588.2, ALogP 5.68, HBA 6, HBD 2, PSA 75.76, QED 0.19
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3cccs3)ccc12
InChIKey: IJCONXRKNCQNPB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 388.45, ALogP 4.67, HBA 4, HBD 3, PSA 86.88, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(CC(C)C)C1
InChIKey: SWWBAQUHFYAATO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.56, ALogP 4.12, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CSCC(=O)NCCCCCCCCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: IWFAUXNRRPBZAA-NOWUSWLQSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in presence of 10% FBS by HTRF assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 4351.99
Compound (SMILES): Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN(C)C
InChIKey: WCJUHMIFNPLSSY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 385.48, ALogP 3.67, HBA 6, HBD 1, PSA 67.56, QED 0.51
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(Cc4ccccc4)=N\S(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: WHLZYIADZXDARP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 63.26 nM (pChEMBL 7.199999809265137)
Descriptors: MW 603.65, ALogP 6.91, HBA 6, HBD 1, PSA 99.11, QED 0.14
Compound (SMILES): CSC(=O)SC
InChIKey: IUXMJLLWUTWQFX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-induced human A-431 cells assessed as reduction in kynurenine production using tryptophan as substrate measured after 24 hrs by microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 122.21, ALogP 1.83, HBA 3, HBD 0, PSA 17.07, QED 0.49
Compound (SMILES): COc1cc2c(cc1Nc1ncc3c(n1)-c1ccc(C)cc1NC(=O)N3)CN(C)CC2
InChIKey: GXWVHVUBHRTGRA-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.49, ALogP 4.15, HBA 6, HBD 3, PSA 91.41, QED 0.59
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)N/N=C/c2ccccc2)cc1
InChIKey: MZUOOEIVJCJNML-RWPZCVJISA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.57, ALogP 4.06, HBA 8, HBD 3, PSA 131.32, QED 0.27
Compound (SMILES): COc1ccc(CSc2nnc(COc3ccc4c(C)cc(=O)oc4c3)o2)cc1
InChIKey: FNFOVWUPMKDVAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II by stopped-flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.45, ALogP 4.36, HBA 8, HBD 0, PSA 87.59, QED 0.33
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(O[C@H]4CC[C@H](N)CC4)cc2)CCC3)cc2sccc21
InChIKey: YDIYVBMEXMBZJY-HCGLCNNCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 36.58 nM (pChEMBL 7.440000057220459)
Descriptors: MW 514.7, ALogP 6.09, HBA 6, HBD 2, PSA 72.52, QED 0.33
Compound (SMILES): CN[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: DPYGZBMJSCYZBF-JNRWAQIZSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Displacement of [3H]-neurotensin from NTS1 in mouse brain membrane incubated for 30 mins by liquid scintillation counter analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 824, ALogP -0.3, HBA 9, HBD 11, PSA 292.83, QED 0.07
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CC3)nc21
InChIKey: SXOVPDSRBVJYOK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 95.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 343.39, ALogP 3.12, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): COc1ccccc1CNC(=O)C(C)c1ccc(CC(C)C)cc1
InChIKey: NJBNOQATHSVTFH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 325.45, ALogP 4.31, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Cc1c(C(=O)/C=C/NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VQVZORQMEMBMHD-ACCUITESSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 67.6 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.55, ALogP 3.03, HBA 7, HBD 2, PSA 106.56, QED 0.26
Compound (SMILES): CCCCN(c1nc2c(-n3cccn3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ZBSNSFXRZQJDPX-HXUWFJFHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.6, ALogP 6.23, HBA 8, HBD 1, PSA 101.55, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VIQWFQHYSVMVGC-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(Cn2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: UWHICEFFNTYNQS-RMKNXTFCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 510.64, ALogP 4.83, HBA 7, HBD 1, PSA 89.51, QED 0.34
Compound (SMILES): CN(C)CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: OUBJQRPJFFVNON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 542.93, ALogP 5.41, HBA 8, HBD 2, PSA 122.52, QED 0.21
Compound (SMILES): Cn1c(-c2csc(N/N=C\c3ccncc3)n2)nc2ccccc21
InChIKey: PLFNOHCXONCVST-GRSHGNNSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using ATF-2 as substrate after 1 hr by radiometric based ELISA
Measurement: IC50 = 569.41 nM (pChEMBL 6.25)
Descriptors: MW 334.41, ALogP 3.54, HBA 7, HBD 1, PSA 67.99, QED 0.46
Compound (SMILES): CC(=O)N(C)Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NC(C)C)c(C#N)cn1)CCC2
InChIKey: JSQVANACZJNWAP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.52, ALogP 2.94, HBA 7, HBD 2, PSA 131.32, QED 0.65
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(c3nnnn3-c3ccccc3)CC1)c(=O)n2C
InChIKey: RYQRWBTVEHPFOL-HSZRJFAPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 585.72, ALogP 1.09, HBA 13, HBD 1, PSA 137.92, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccccc2F)ccc1O
InChIKey: UDHAZISIMAVVII-VQHVLOKHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 17230 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.34, ALogP 2.31, HBA 4, HBD 3, PSA 87.66, QED 0.7
Compound (SMILES): CN1CCC(Nc2c(C#N)cnc3ccc(-c4c[nH]c5ncccc45)cc23)CC1
InChIKey: ANBPRTXIECGGEM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.47, ALogP 4.16, HBA 5, HBD 2, PSA 80.63, QED 0.56
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOSFKTZILAAWFE-JOCQHMNTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 339.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.69, QED 0.88
Compound (SMILES): C=CC(=O)N[C@H]1CC[C@@H](C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: RIPKUAOEAZQYSR-IYBDPMFKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.51, ALogP 2.75, HBA 6, HBD 3, PSA 117.07, QED 0.4
Compound (SMILES): C=CC(=O)N1CCCC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: XLSHRPNWUYTKHL-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 443.51, ALogP 2.36, HBA 6, HBD 2, PSA 108.28, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(=O)O)cc4)cc23)c1F
InChIKey: NVJJWRSOPGTJTN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 500.48, ALogP 3.98, HBA 6, HBD 3, PSA 142.11, QED 0.31
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCNC2
InChIKey: JJCKNZYSJCVUFI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.55, ALogP 4.16, HBA 5, HBD 3, PSA 62.39, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: BHNXTKCFFPDUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 594.6 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49