lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: SXGDPJOAKAHEBJ-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulation of rat mGlu2 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 1093.63
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)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: CLHOUCHCSRRNGD-PZXQYZSTSA-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 4013.55
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4c(S(C)(=O)=O)c(C#N)ccc34)n2)C1
InChIKey: QIPWIFGPTSTIPS-ZDUSSCGKSA-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 7.698999881744385)
Descriptors: MW 458.98, ALogP 3.35, HBA 7, HBD 3, PSA 123.56, QED 0.55
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: NVMDAZMLLHNPND-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 580.59, ALogP 7.1, HBA 7, HBD 3, PSA 109.36, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(N2CCN(CCCc3cc4c(N)cc(F)cc4c(=O)[nH]3)CC2)cc1
InChIKey: NSRSVDVZPFIILV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.52, ALogP 2.36, HBA 5, HBD 3, PSA 94.46, QED 0.51
Compound (SMILES): Nc1n[nH]c2cccc(C#Cc3cccc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c12
InChIKey: ITBOQKWIUSIIGU-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 454.84, ALogP 5.47, HBA 3, HBD 3, PSA 83.8, QED 0.35
Compound (SMILES): N[C@H](CO)C(=O)N1CCC(Cc2ccc(C#Cc3ccccc3)cc2)CC1
InChIKey: PIMCGHMQWUAEPG-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 362.47, ALogP 2.19, HBA 3, HBD 2, PSA 66.56, QED 0.82
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)C(OC(=O)C4CCCC4)C(C)(C)C)cc3F)c2cc1OC
InChIKey: LBHNRUIXKCAVDO-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 measured after 30 mins by HTRF assay
Measurement: IC50 = 66.54 nM (pChEMBL 7.179999828338623)
Descriptors: MW 524.59, ALogP 6.27, HBA 7, HBD 1, PSA 95.98, QED 0.35
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
InChIKey: NPOXQWKZDMJOPG-ARPGKMIJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 644.81, ALogP 4.18, HBA 6, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): F[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: TZAZCOVOUHIOIH-UKRRQHHQSA-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 345.81, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
InChIKey: YCLQLENVPQZHPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 328.18, ALogP 3.75, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)CC1
InChIKey: GPXQDPCQYYBAFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 3512.86 nM (pChEMBL 5.449999809265137)
Descriptors: MW 412.88, ALogP 3, HBA 5, HBD 1, PSA 89.93, QED 0.71
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCCC1
InChIKey: WALMOAGMQMTZRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 259.35, ALogP 1.85, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(N3CCOCC3)cccc12
InChIKey: HCUFWHAWTMXMCR-AWEZNQCLSA-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 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCNC(=O)OC(C)(C)C)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FYIZJTPWTGJUMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 589.61, ALogP 3.92, HBA 12, HBD 3, PSA 179.8, QED 0.17
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2ccc(F)cc2)o1
InChIKey: HAFUQTIVXBBBPP-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 301.35, ALogP 3.47, HBA 4, HBD 0, PSA 52.53, QED 0.81
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](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@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)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RIGTWHVTTMPRKK-MJGUZQCTSA-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
Measurement: EC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 4907.66
Compound (SMILES): CC(=O)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: YCWRMFSXKNKRJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.42, ALogP 2.04, HBA 8, HBD 1, PSA 106.84, QED 0.7
Compound (SMILES): CC1CCCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
InChIKey: YYNUGNSCTIYHTH-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.59, ALogP 5.95, HBA 4, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): Cc1cc(NCC(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)no1
InChIKey: CNZXZRBUWOYTAL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-Nitrophenylacetate as substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.43, ALogP 4.31, HBA 6, HBD 2, PSA 80.05, QED 0.55
Compound (SMILES): N#Cc1ccccc1CC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: WVGGYGFBIMIPTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 436.47, ALogP 2.47, HBA 7, HBD 2, PSA 107.98, QED 0.36
Compound (SMILES): CCn1nc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(Cc2ccc(OC(C)C)cc2)c1C
InChIKey: LYUBJYPLHJGTOJ-JPVHLGFFSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.51, ALogP 0.77, HBA 9, HBD 4, PSA 126.43, QED 0.48
Compound (SMILES): CC(O)(C(=O)Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)C(F)(F)F
InChIKey: XACGKDHVTHRXLL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.37, ALogP 3.81, HBA 6, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): O=C(O)c1cc(C2=CCCC2)ccc1O
InChIKey: MNRPYBAFFXIAIF-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD using ACMS substrate by spectrometry
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 204.22, ALogP 2.66, HBA 2, HBD 2, PSA 57.53, QED 0.78
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)nc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PIDDNRVMSQJLOT-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain in mouse NIH3T3/v-Src nuclear extract preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 639.6, ALogP 5.23, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): Cn1ncc(NC(=O)c2cnn3cccnc23)c1-c1cc(Cl)ccc1Cl
InChIKey: DDCQFUJFMRXYMX-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 387.23, ALogP 3.69, HBA 6, HBD 1, PSA 77.11, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(-c3cc(C)n[nH]c3=O)c2c1
InChIKey: WPCZROPYGMNWQO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE-4B expressed in Escherichia coli using cAMP as substrate incubated for 60 mins by PDE4 assay kit method
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.28, ALogP 2.24, HBA 3, HBD 2, PSA 70.77, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCC23CNC3)[C@@H](O)[C@H]1O
InChIKey: JVWYXERBEOIFLM-IDTAVKCVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 347.38, ALogP -1.92, HBA 10, HBD 4, PSA 134.58, QED 0.5
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LOTDBGGOKARLBM-NUZBHYQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1094.42
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cnccc3C(F)(F)F)C2)n1
InChIKey: IEDPGHAEGUTECC-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 382.34, ALogP 2.8, HBA 6, HBD 1, PSA 88.44, QED 0.85
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Nc3ncnc4cc(-c5cnn(C)c5)ccc34)c2)cc1
InChIKey: SXIDDHBYYZPCJD-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 = 222.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.52, ALogP 5.43, HBA 7, HBD 3, PSA 105.99, QED 0.31
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(C(N)=O)cc23)cc2c(-c3cccnc3)ccnc12
InChIKey: ANBWKZZFNJEDBU-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 395.42, ALogP 3.95, HBA 5, HBD 2, PSA 106.78, QED 0.48
Compound (SMILES): Nc1ncc(NCc2ccc(CCNC(=O)c3ccc(F)cc3)cc2)c(N)n1
InChIKey: QVRZFSHIDJNNFA-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 380.43, ALogP 2.36, HBA 6, HBD 4, PSA 118.95, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)C[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CN(C[C@H](Cc2ccccc2)NC(=O)C(NC(C)=O)[C@H](C)O)S(C)(=O)=O)cc1
InChIKey: RVFUSLUWUGJPNB-MXWKALHWSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1673.04
Compound (SMILES): COc1cccc(N(C)C(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIKey: YKSNUQNFEPMXPI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 389.46, ALogP 4.21, HBA 4, HBD 0, PSA 54.9, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: XWVSDAOGBJRKCA-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1243.56
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)CBr)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: HUKHNHCRQZFHAS-UFTMZEDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 680.6, ALogP 2.23, HBA 5, HBD 7, PSA 187.04, QED 0.06
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccccc4)cc32)c(C)c1NC(=O)/C(C#N)=C/C(C)(C)C
InChIKey: ZITIVZXEZKAROK-HDMKWSPCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.65, ALogP 6.05, HBA 4, HBD 4, PSA 126.88, QED 0.23
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCNCC3)cc2)nc2ccsc12
InChIKey: CKBVLMKCOJDBJK-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation into wild type RT measured after 1 hr by ELISA
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.61, ALogP 5.79, HBA 8, HBD 2, PSA 86.1, QED 0.34
Compound (SMILES): Cc1nc(C)c(-c2cc(CCc3ccccc3)[nH]n2)s1
InChIKey: ZRIIDIAWWVXMGI-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of recombinant wild-type human COMT expressed in Escherichia coli BL21 using 4-nitrocatechol-Alexa488 as substrate in presence of cofactor SAM preincubated for 1 min followed by substrate addition and measured every 60 sec up to 180 times by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 283.4, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CCCCCn1cc(-c2cccc(C)c2)nc1N.Cl
InChIKey: FQCCIMYOJSLLLF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.35, ALogP 3.63, HBA 3, HBD 1, PSA 43.84, QED 0.81
Compound (SMILES): O=C(NO)C1CN(Cc2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: KEXZERRUFZIHRL-UHFFFAOYSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 530.44, ALogP 3.5, HBA 5, HBD 2, PSA 89.95, QED 0.38
Compound (SMILES): C#CCN(C)Cc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1
InChIKey: CDAQXCQLAXCGRD-UHFFFAOYSA-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 555.17, ALogP 6.39, HBA 5, HBD 0, PSA 23.88, QED 0.15
Compound (SMILES): CC#CC(=O)N1CCC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: NAAXETMTUYPROV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.46, ALogP 2.5, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: RWFMUQDCDWPCRS-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 482.72, ALogP 5.56, HBA 5, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): COc1cnn2ncc(-c3ccnc4[nH]ccc34)c2c1
InChIKey: XOSLXBCBLVUKRT-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 265.28, ALogP 2.28, HBA 5, HBD 1, PSA 68.1, QED 0.6
Compound (SMILES): Cc1ccc([C@H]2OC3(C(=O)c4ccccc4C3=O)[C@H]3C(=O)N(c4ccc(C)cc4F)C(=O)[C@@H]23)cc1
InChIKey: OVOAMVPAQDURDT-DNVJHFABSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08462
Assay: Agonist activity at recombinant human AC2 expressed in HEK293 cells assessed as increase in cAMP level measured after 30 mins by LANCE Ultra cAMP Detection kit method
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 469.47, ALogP 4.14, HBA 5, HBD 0, PSA 80.75, QED 0.42
Compound (SMILES): Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: LENRDGRRDOMHBO-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 = 1 nM (pChEMBL 9)
Descriptors: MW 428.5, ALogP 3.24, HBA 7, HBD 3, PSA 125.71, QED 0.45
Compound (SMILES): COc1ccc(COc2n[nH]c3ccccc23)cc1
InChIKey: FVBRDUUGVUHMON-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.29, ALogP 3.15, HBA 3, HBD 1, PSA 47.14, QED 0.78
Compound (SMILES): C#Cc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: VMHVFKJWJAKEES-AWEZNQCLSA-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 7.698999881744385)
Descriptors: MW 317.4, ALogP 2.77, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c(C)c3)nc12
InChIKey: ASCPVWGAFCCXHP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 473.6, ALogP 4.9, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)c3Cl)c2n1
InChIKey: ACRHHDXGVDIGOK-GASCZTMLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at pSG5GAL4-DBD/LBD fused human RORgamma receptor expressed in COS7 cells co-expressing 5 copies of GAL4 response element after 18 hrs by luciferase reporter gene based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.42, ALogP 6.25, HBA 5, HBD 0, PSA 68.73, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: POQCBTDDRHUDRG-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1209.47
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VWVPSJKNOBRXJG-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 507.56, ALogP 6.48, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cnccn3c2=O)cc1
InChIKey: YKNHLFXHDKIWHC-LBPRGKRZSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CC1
InChIKey: MHTDDROMURWUNV-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction in IL2 level pretreated for 30 mins followed by PMA-stimulation measured after 5.5 hr by human IL-2 promoter driven bioluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.26, ALogP 3.53, HBA 8, HBD 2, PSA 114.92, QED 0.51
Compound (SMILES): O=C(c1ccc(F)c(NS(=O)(=O)Cc2ccccc2)c1F)c1n[nH]c2ncc(-c3ccncc3)cc12
InChIKey: SOWCTAYPMPITBR-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 505.51, ALogP 4.47, HBA 6, HBD 2, PSA 117.7, QED 0.32
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C
InChIKey: RCOJVDOCGJOAAU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.28, ALogP 4.02, HBA 5, HBD 1, PSA 81.43, QED 0.7
Compound (SMILES): Fc1ccc(Br)c(F)c1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: NVCSIFNUNPPUFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.18, ALogP 4.19, HBA 5, HBD 1, PSA 56.27, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(c2ccc3c(c2)N(S(C)(=O)=O)CCC3)S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: CMMGEZXYPRCOKK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-stimulated human THP-1 cells assessed as reduction in IL-1beta release pre-treated for 24 hrs followed by stimulation with LPS for 3 hrs and ATP for 1 hr by ELISA analysis
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 618.84, ALogP 5.58, HBA 6, HBD 0, PSA 108.9, QED 0.36
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2ccc(OCc3ccc(Br)cc3)cc2o1
InChIKey: LZOYVWOQIUQDEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 519.44, ALogP 5.45, HBA 5, HBD 0, PSA 45.92, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: OGUZQOHRBDCGHS-LHOYKQQOSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 703.85, ALogP -1.64, HBA 9, HBD 12, PSA 314.96, QED 0.04
Compound (SMILES): CCc1ccccc1C(=O)NCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: NRZRIZOHUBXWBE-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 537.69, ALogP 6.32, HBA 5, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C)nc12
InChIKey: XUKLMBGZXHMYHP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal GST-fused human truncated FAK (376 to 1052 residues) expressed in baculovirus expression system using tyrosine kinase peptide as substrate measured after 50 mins in presence of ATP by homogenous time resolved flourescence assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.6, ALogP 4.9, HBA 7, HBD 3, PSA 88.17, QED 0.37
Compound (SMILES): CN1CCC(n2cc(Nc3ncc4nnn(-c5ccn(C)n5)c4n3)cn2)CC1
InChIKey: QLMUKECAWOUFRJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to wild-type human partial length ERK3 (M1 to P413 residues) expressed in bacterial expression system by kinomescan method
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 379.43, ALogP 1.15, HBA 11, HBD 1, PSA 107.4, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(Cl)ccc32)c1C
InChIKey: JPQIKBXALJNAKG-ATVHPVEESA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1)CC/C=C(\C)C(=O)NCc1ccccc1
InChIKey: WCWUJSJDDOCYPO-DITSJAMCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21(DE3) assessed as reduction in LTB4 and 5-H(P)ETE formation using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 543.79, ALogP 8.9, HBA 3, HBD 2, PSA 58.56, QED 0.21
Compound (SMILES): COc1c(C(=O)NCc2cccc(NC(=O)c3ccccc3)c2)sc2ccccc12
InChIKey: DVNFFUTXZDHHMU-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.5, ALogP 5.09, HBA 4, HBD 2, PSA 67.43, QED 0.46
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: ZDNCEJGOXOHAIW-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 490.92, ALogP 4.94, HBA 5, HBD 2, PSA 104.81, QED 0.36
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)c(Cl)c2)n1
InChIKey: JTSUDVSZJDOOJG-NSHDSACASA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 459.31, ALogP 3.53, HBA 5, HBD 1, PSA 86.09, QED 0.74
Compound (SMILES): C#CCN(Cc1ccc(OCc2cccc(F)c2)cc1C)[C@@H](C)C(N)=O
InChIKey: GKRGBDAPZWGMGV-INIZCTEOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 6397 nM (pChEMBL 5.190000057220459)
Descriptors: MW 354.43, ALogP 3.02, HBA 3, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Nc2nc(Sc3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1
InChIKey: GQWDVGYFAYQVOW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.56, ALogP 4.6, HBA 7, HBD 3, PSA 104.4, QED 0.35
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c[nH]c2ccnc(Nc3ccc(Oc4ncnc5cc6c(cc45)OCCOCCOCCO6)c(F)c3)c12
InChIKey: OJKSOMBYZCPNMD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 639.62, ALogP 6.15, HBA 10, HBD 2, PSA 129.71, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N(C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: RHQBYEABGCFDDR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 543.66, ALogP 5.63, HBA 6, HBD 1, PSA 92.2, QED 0.34
Compound (SMILES): CC1=C(C(=O)OCC2CCC2)C(c2ccsc2)NC(=O)N1
InChIKey: IGHPQBPXMNHKTK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 306.39, ALogP 2.72, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4ccc([N+](=O)[O-])cc4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: YNEPDAYNLMCYDL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.47, ALogP 3.86, HBA 9, HBD 3, PSA 186.57, QED 0.23
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCCC4)c(Cl)cn2)C1
InChIKey: NEIZYLBJBXFABU-JKSUJKDBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 429.95, ALogP 3.96, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): Cc1cc(Nc2ccc3nccnc3c2)nc(-c2ccccc2)n1
InChIKey: JABWTQGZBCXHAC-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 15 mins followed by pheophorbideA addition and measured after 2 hrs by flow cytometric analysis
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 313.36, ALogP 4.14, HBA 5, HBD 1, PSA 63.59, QED 0.62
Compound (SMILES): C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: TZXWJHVVESOPPE-CQSZACIVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 436.92, ALogP 5.88, HBA 5, HBD 2, PSA 70.93, QED 0.41
Compound (SMILES): N#Cc1ccc(OCC(N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: MFKVCZHAJQWVRQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.31, ALogP 2.94, HBA 5, HBD 2, PSA 105.21, QED 0.69
Compound (SMILES): COc1ncc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)nc1OC
InChIKey: UCXWWXQKJQYGSH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 417.49, ALogP 2.21, HBA 8, HBD 2, PSA 107.49, QED 0.5
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(NC(=O)c3ccc(CN4CCC(O)CC4)cc3)ccc21
InChIKey: GWMNOONRTRKCEM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 560.1, ALogP 5.85, HBA 5, HBD 4, PSA 98.63, QED 0.22
Compound (SMILES): COc1ccc(F)c(-c2cnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: JGZMKZHCWGDOPI-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 515.63, ALogP 7.65, HBA 4, HBD 1, PSA 68.65, QED 0.3
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)c(C(F)(F)F)c2)cc1
InChIKey: ZFECBEZYHLZTCS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 559.63, ALogP 7.43, HBA 3, HBD 1, PSA 49.77, QED 0.29
Compound (SMILES): CC(C)c1ccc(NC(=O)OCC2CCN(C3Cc4ccccc4C3)CC2)cc1
InChIKey: HGJNVGMGHMPCIT-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 392.54, ALogP 5.24, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: MUNNRNZBHGCCQD-BHEJXMHWSA-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1196.42
Compound (SMILES): Nc1nnc(SSc2ccc(Cl)cc2)s1
InChIKey: WZQBSXSDAZTDJF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 275.81, ALogP 3.57, HBA 6, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): Cc1cc(O[C@H]2CC[C@@H](c3ccccc3)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: FCIMGVBDXURIPW-GUOBSTCESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Antagonist activity at recombinant human S1P5 receptor expressed in Chem-1 cells assessed as EC80 S1P-induced calcium flux measured for 180 secs by FLIPR assay
Measurement: EC50 = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.61, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc(C(=O)NCC(C)(C)N3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: KDBXWBQXBDVGRJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 191.2 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.54, ALogP 3.69, HBA 5, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): COc1cc(NCC2CCCO2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CMVRVFZXCSVCKY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 519.03, ALogP 4.59, HBA 9, HBD 4, PSA 126.5, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccccc2)c1F
InChIKey: SQNKSEHTPHLRIQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.39, ALogP 5, HBA 3, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): CCNCC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1Cc1ccc(OC)cc1
InChIKey: YYFHPEVYFCGFER-GDLZYMKVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 536.68, ALogP 4.61, HBA 6, HBD 3, PSA 96.86, QED 0.2
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCC4(CCC(=O)N4C)CC3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: YLYCYQZKWYNFGB-HHHXNRCGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 552.68, ALogP 5.07, HBA 8, HBD 0, PSA 87.83, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccccc2O)sc2c1C(C)CCC2
InChIKey: RBYLDAFUBFTKOL-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.53, ALogP 4.88, HBA 5, HBD 3, PSA 70.59, QED 0.39