lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2C[C@@H](CN2CCN)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YJLXHQJWGPXYIB-CYDGBPFRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 (unknown origin)
Measurement: IC50 = 151.6 nM (pChEMBL 6.820000171661377)
Descriptors: MW 483.53, ALogP -4.66, HBA 8, HBD 9, PSA 244.86, QED 0.09
Compound (SMILES): c1ccc(Nc2ccnc3cc(-c4cccs4)ccc23)cc1
InChIKey: OGUBDLHAPQGPJK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 302.4, ALogP 5.71, HBA 3, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: PLLVYYHPNFOESC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.38, ALogP 3.3, HBA 7, HBD 0, PSA 88.69, QED 0.4
Compound (SMILES): O/N=c1\cc(-c2cc3ccccc3o2)oc2ccccc12
InChIKey: NVYDWNUSCONKLU-QGOAFFKASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.28, ALogP 4.14, HBA 4, HBD 1, PSA 58.87, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3OC(F)(F)F)c(CCN(C)C3CC3)c2)ccc1S(N)(=O)=O
InChIKey: YKIVLTRWSMHOQS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-Aldosterone from MR in rat renal soluble fraction measured after 18 hrs in presence of glucocorticoid receptor antagonist RU-486 by liquid scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.6, ALogP 4.8, HBA 6, HBD 2, PSA 110.96, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)C(=O)N[C@H](C(=O)NC1(C#N)CC1)Cc1ccc(c(Cl)c1)OC/C=C/CO2
InChIKey: NJNZLBJSRUADEP-NUALSEBGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 530, ALogP 2.58, HBA 7, HBD 2, PSA 134.59, QED 0.58
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccc(C#N)cn2)C3)ccc2c1COC2=O
InChIKey: GYCSEJAVIJOJHF-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in HEK293 cells after 30 mins by thallium flux assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 418.5, ALogP 2.57, HBA 7, HBD 1, PSA 89.69, QED 0.76
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIKey: PUGFYUZFEDYUNK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 465.54, ALogP 6.53, HBA 2, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1C[C@H]1Cc1cc(OC)c(OC)cc1Br
InChIKey: CLCFASDATULIBW-MWLCHTKSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 4.17 nM (pChEMBL 8.380000114440918)
Descriptors: MW 343.22, ALogP 3.21, HBA 4, HBD 0, PSA 44.76, QED 0.74
Compound (SMILES): CNc1cc(Oc2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DGVQBEQHOGBTQQ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 437.42, ALogP 5.28, HBA 5, HBD 3, PSA 71.1, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccccc5F)c4)cnc3c2)cn1
InChIKey: AQIQDIPUFWRILR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 498.56, ALogP 4.24, HBA 7, HBD 1, PSA 90.68, QED 0.33
Compound (SMILES): O=C1OC2(CCN(c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)CC2)c2ccccc21
InChIKey: CGNPFIKNBWEDMF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin) by HTS assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 430.9, ALogP 4.94, HBA 5, HBD 1, PSA 71.11, QED 0.46
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CC[C@H](F)C3)[nH]c(=O)c2s1
InChIKey: FDEJAQFDFFZDST-VIFPVBQESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 333.39, ALogP 2.23, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)NCC2NCCc3ccccc32)c1
InChIKey: JQGHVAPVVBRXMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 280.37, ALogP 2.61, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): N#Cc1cc2c(-c3cccc(Cl)c3)ccnc2[nH]1
InChIKey: SONLAVGOPLDEEF-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72
Compound (SMILES): C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KZYIBERUTGMWIW-WILYLXEWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 542.49, ALogP 2.9, HBA 7, HBD 1, PSA 118.04, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1CCCCC1)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: UPFUUVQOGOFJPD-XZQNLZECSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 995.2, ALogP -4.36, HBA 13, HBD 17, PSA 463.01, QED 0.02
Compound (SMILES): Cn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(N=[N+]=[N-])cc1
InChIKey: XANLBCXQTWRHCT-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Homo sapiens
UniProt: P40933
Assay: Binding affinity to recombinant human IL-15 by SPR assay
Measurement: Kd = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 545.67, ALogP 5.67, HBA 9, HBD 1, PSA 143.46, QED 0.08
Compound (SMILES): NC(N)=N/C(N)=N/Cc1ccccc1Cl
InChIKey: ODEDYCTVVHOSHW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 225.68, ALogP 0.43, HBA 1, HBD 3, PSA 102.78, QED 0.5
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N/O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OAJDIBWHUAGALG-BTZSSKJISA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 589.82, ALogP 7.58, HBA 4, HBD 4, PSA 114.78, QED 0.18
Compound (SMILES): N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1nc(-c2ccccc2)n[nH]1
InChIKey: RPVORBKHTZKTGY-LZQZFOIKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Competitive inhibition of 6xHis-tagged human liver glycogen phosphorylase-a expressed in Escherichia coli BL21 Gold (DE3) assessed as release of inorganic phosphate using varying levels of glucose-1-phosphate and constant concentration of AMP and glycogen preincubated for 15 mins with AMP and glycogen followed by glucose-1-phosphate addition by Lineweaver-Burk plot method
Measurement: Ki = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 306.32, ALogP -1.05, HBA 7, HBD 5, PSA 137.51, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)c1cc(-c2ccccc2)n[nH]1
InChIKey: ADXPMZVDSANBSJ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.47, ALogP 3.52, HBA 5, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)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(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AZXQFCWZIWBGGA-CYVQWCFPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 3394.75
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)c(F)c4)c32)ccc1Cl
InChIKey: WYEWMQYSJQMPJD-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at TGR5 in mouse STC1 cells assessed as increase in cAMP accumulation after 40 mins by mass spectrometric method
Measurement: EC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 549.45, ALogP 8.37, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): Cc1c(-c2nnc(-c3ccccc3)o2)nnn1-c1ccc(F)cc1
InChIKey: QMHKDLIPNLENJQ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 321.31, ALogP 3.43, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): CCOS(=O)(=O)/C=C/c1ccc(OCc2ccc(COc3ccc(/C=C/S(=O)(=O)OCC)cc3)c(C(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)c2)cc1
InChIKey: SXLQVLBGTXXABW-OGGGYYITSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 804.34, ALogP 9.22, HBA 10, HBD 1, PSA 143.53, QED 0.09
Compound (SMILES): CNCCN(C)Cc1ccc(-c2ccc(C(F)(F)F)cc2)o1.Cl
InChIKey: QAMUGWCXKVKIQJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human N-terminal GST-tagged PRMT1 (2 to end residues) expressed in baculovirus infected Sf9 insect cells using biotinylated histone H4 peptide as substrate preincubated for 15 mins followed by substrate/[3H]-SAM addition measured after 60 mins by microbeta liquid scintillation counting analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 312.34, ALogP 3.62, HBA 3, HBD 1, PSA 28.41, QED 0.88
Compound (SMILES): CCCCCc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: TZPBHNPMGAABNE-WOJGMQOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.6, ALogP 6.55, HBA 3, HBD 2, PSA 60.77, QED 0.3
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cc2)cc1N[C@@H](c1ccccc1)[C@H](O)CO
InChIKey: GVBOPEDUJHEBNN-CTNGQTDRSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using fluorescent labelled IPTSPITTTYFFFKKK peptide as substrate after 60 mins by caliper assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.45, ALogP 2.83, HBA 6, HBD 5, PSA 106.51, QED 0.39
Compound (SMILES): COc1ccn2c(c1)nc1c2c(=O)n(CC2CC2)c(=O)n1CCc1ccccc1
InChIKey: IWWFTXRWXXTZLE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed on CHO cell membranes after 2 hrs by scintillation spectrometry
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.44, ALogP 2.47, HBA 7, HBD 0, PSA 70.53, QED 0.51
Compound (SMILES): Cc1ccc(CN(CC(=O)N2CCC(N)CC2)c2ccc(C#N)cc2)cc1
InChIKey: LAPLXFTZTXCHJN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.48, ALogP 2.82, HBA 4, HBD 1, PSA 73.36, QED 0.89
Compound (SMILES): CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C4(C(F)(F)F)CC4)on3)c2)ncn1
InChIKey: YACVCKOZIBUZTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) expressed in mouse Ba/F3 cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 472.43, ALogP 4.61, HBA 8, HBD 2, PSA 107.1, QED 0.42
Compound (SMILES): Cc1cc(N2CCC(N3CCCCC3)CC2)n2nc(SCc3ccccc3)nc2n1
InChIKey: KNVAQQQNTZEGDR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.6, ALogP 4.18, HBA 7, HBD 0, PSA 49.56, QED 0.58
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1cnc(-c2ccccc2)c1
InChIKey: HCGIYKXAFSVLBQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.48, ALogP 2.33, HBA 6, HBD 2, PSA 119.97, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(Oc3ccccc3C(C)C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: PGRVQMQFSUHFPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 510.59, ALogP 7.93, HBA 4, HBD 3, PSA 96.89, QED 0.22
Compound (SMILES): O=C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIKey: HYJTUULYIOBNLS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 260.3, ALogP 3.88, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COC(=O)C1=C(Nc2cc[nH]n2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: ROLCHEVCTYPUAG-XFFZJAGNSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.32, ALogP 1.72, HBA 7, HBD 3, PSA 121.99, QED 0.37
Compound (SMILES): CCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: AZKMYLXTBNYBKD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 398.58, ALogP 5.79, HBA 5, HBD 1, PSA 61.97, QED 0.43
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FDCFMBVYAORRGJ-KXEQMSFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1019.22
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCCN(C)C)ncn2)CC1
InChIKey: UZPXHYLFKLVCPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 575.03, ALogP 5.74, HBA 6, HBD 3, PSA 99.25, QED 0.27
Compound (SMILES): CC(C)(N)c1nc(-c2ccc(S(C)(=O)=O)cc2)c[nH]1
InChIKey: PXQWUVQQMMMFEB-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.37, ALogP 1.67, HBA 4, HBD 2, PSA 88.84, QED 0.89
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: ULZFTGWWPHYLGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.43, ALogP 3.65, HBA 6, HBD 2, PSA 77.38, QED 0.65
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: XOLAOFXBPNDMTP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 509.58, ALogP 5.86, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cc[nH]n4)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: ZAUMVYAAEWMNGK-QFIPXVFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 1364.2 nM (pChEMBL 5.869999885559082)
Descriptors: MW 553.54, ALogP 4.16, HBA 6, HBD 3, PSA 129.13, QED 0.45
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(F)c1
InChIKey: QPXZVVCTRSBLHN-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 expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.99, ALogP 4.81, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): COc1ccc(-c2nn3cc(Cl)ccc3c2Cc2cccc(C(=O)O)n2)cc1
InChIKey: GAWUTUBTOHFLOQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.83, ALogP 4.35, HBA 5, HBD 1, PSA 76.72, QED 0.55
Compound (SMILES): O=C(NCc1cccc(OCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3F)c2c(=O)[nH]1
InChIKey: FJBDBEKSWTXDSH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.024 nM (pChEMBL 10.619999885559082)
Descriptors: MW 506.52, ALogP 3.3, HBA 8, HBD 3, PSA 134.88, QED 0.26
Compound (SMILES): COc1ccc(F)cc1C1CC1CNC1(c2ccccc2OC)CC1.Cl
InChIKey: CLEHPHXIWRHWIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 341.43, ALogP 4.23, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3CC(F)(F)C3)cc2)cn1
InChIKey: XEKMGJCVLWWIGJ-QPJJXVBHSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 409.44, ALogP 3.58, HBA 5, HBD 1, PSA 63.05, QED 0.63
Compound (SMILES): Cc1cccc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)c4ccccc34)cc2)c1
InChIKey: LPEQHZBXIAGPCV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from recombinant human mu-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.56, ALogP 6.38, HBA 3, HBD 1, PSA 55.56, QED 0.38
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)c1
InChIKey: FQCJPXKPMAPSMR-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: NMQRSXOZWSCBAZ-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1154.34
Compound (SMILES): CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2C(OC[C@H]2CC2(F)F)C[C@H]1C
InChIKey: HCTGGDLUYRDBEX-LGIFMMBTSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 2 (333 to 460 residues) (unknown origin) using biotinylated histone H4 as substrate after 1 hr by AlphaScreen assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.46, ALogP 4.74, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CN(C)C(=O)N1CC=C(c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cccc3[nH]2)CC1
InChIKey: QYNYCCPVYPMVMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 576.67, ALogP 6.42, HBA 4, HBD 2, PSA 81.57, QED 0.25
Compound (SMILES): CCCCCc1cc(C(C)(C)C)ccc1CNC(=O)C(C)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PVFDPVOPUYQQOH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 476.66, ALogP 5.65, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): O=c1c2ccccc2oc2c(Cc3ccc(O)cc3)[nH]c(-c3ccccc3F)c12
InChIKey: RKKAOGSYBVEEIM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (535 to 860 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.39, ALogP 5.38, HBA 3, HBD 2, PSA 66.23, QED 0.44
Compound (SMILES): O=C(c1ccc(Nc2nc3ccccc3n3nnnc23)cc1)N1CCOCC1
InChIKey: HWBRIQBWLONMBS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human Jurkat cell extract after 45 mins by mass spectrometric analysis
Measurement: IC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.39, ALogP 1.89, HBA 8, HBD 1, PSA 97.54, QED 0.58
Compound (SMILES): CNCCCCN1N=C(CCc2nc3ccccc3s2)c2ccccc2N(Cc2cccc3ccccc23)C1=O.Cl
InChIKey: OCKPASRZOGWKEG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in human urotensin-2-mediated aortic ring contraction by measuring urotensin-2 pEC50 at 10'-5M preincubated for 15 mins followed by urotensin-2 addition (Rvb = 8.61 +/- 0.05 No_unit)
Measurement: EC50 = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 547.73, ALogP 7.23, HBA 5, HBD 1, PSA 60.83, QED 0.19
Compound (SMILES): Cl.Cl.Cl.N=C(N)NC(=O)OCc1cccc(N2CCN(c3ccncc3)CC2)c1
InChIKey: XJGOXNXEWPGPSL-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.41, ALogP 1.53, HBA 6, HBD 3, PSA 107.57, QED 0.57
Compound (SMILES): CN1CCN(CCOC(=O)N(c2cccc(Br)c2)c2nc(SCCN3CCOCC3)nc3c2cnn3CC(Cl)c2ccccc2)CC1
InChIKey: ZPYFGEVWAWJEIR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged ABL (P118 to S535 residues) expressed in Sf9 cells using abltide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 744.16, ALogP 5.52, HBA 11, HBD 0, PSA 92.09, QED 0.11
Compound (SMILES): Cc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc(-c3ccccc3)cc2)CC1
InChIKey: VIWLZWWKOPKBFC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.59, ALogP 5.35, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1cccc(COc2nc(C(C)(C)C)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: KDLYSTVXTMNBKT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 543.66, ALogP 4.9, HBA 6, HBD 2, PSA 106.62, QED 0.38
Compound (SMILES): C[C@H](CC(=O)Nc1c(Cl)ccc2nc(N3CC[C@H](N)C3)ccc12)c1ccccc1
InChIKey: QBBJXWLPTPKFRD-WBVHZDCISA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 27030 nM (pChEMBL 4.567999839782715)
Descriptors: MW 408.93, ALogP 4.56, HBA 4, HBD 2, PSA 71.25, QED 0.65
Compound (SMILES): C[C@@H]1CN(c2nc(N3CCOCC3)c3sc(-c4cccc5[nH]ncc45)cc3n2)C[C@H](C)O1
InChIKey: YEUPVQPLTSXRKA-GASCZTMLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.57, ALogP 3.68, HBA 8, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): Nc1ccc2[nH]c(=O)n(O)c(=O)c2c1
InChIKey: ANRCMBILHMBKPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 272.6 nM (pChEMBL 6.559999942779541)
Descriptors: MW 193.16, ALogP -0.49, HBA 5, HBD 3, PSA 101.11, QED 0.39
Compound (SMILES): O=C(C(=S)N1CCOCC1)c1ccc(Br)cc1
InChIKey: ISEKVICNAMMSCZ-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human SiHa cells assessed as reduction in cell viability in serine repleted medium after 5 days by presto blue assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 314.2, ALogP 2.29, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(-c3ccoc3)c(C(=O)NCc3ccc(C(=O)NO)cc3)[nH]2)cc1
InChIKey: VWPYPJQYNJIVCP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Enzyme Assay: The reactions were carried out in a 96-well microplate for fluorometry in a 50 μl reaction volume. After the deacetylation reaction, Fluor-de-Lys-Developer (BioMol Cat. # KI-105) was added to each well to digest the deacetylated substrate, thus producing the fluorescent signal. The reaction was allowed to develop for 45 minutes at 30° C. with 5% CO2; then the fluorescent signal was measured with an excitation wavelength at 360 nm and an emission wavelength at 460 nm in a microplate-reading fluorometer (GeminiXS; Molecular Devices, Sunnyvale, Calif.). A curve of Deacetylated Standard (Biomol, Cat. # KI-142; made from 100 μM with 1:2 dilution and 10-doses, 6 μl) allowed the conversion of fluorescent signal into micromoles of deacetylated product.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 431.45, ALogP 4, HBA 5, HBD 4, PSA 116.59, QED 0.26
Compound (SMILES): C[C@]1(CCOc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)CC[C@H](N)CC1
InChIKey: FKGBDYKCOHLSSI-QQVUYCAZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 432.52, ALogP 3.29, HBA 7, HBD 2, PSA 107.2, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)C2(F)CCOCC2)c1O)N[C@H]1CCC=C1Cl
InChIKey: KYBYDILNMOZAPI-LBPRGKRZSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at TEV protease cleavage site linked GAL4-VP16-fused recombinant human CXCR2 expressed in cells assessed as inhibition of TEV protease tagged human CXCL1-stimulated beta-arrestin recruitment by CCF4-AM-fluorescence based FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 453.32, ALogP 3.7, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CC[C@H](Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)C1
InChIKey: HTAXKHSQCRXBDZ-WMZOPIPTSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of N-terminal His6-SUMO tagged recombinant human PDK2 using [32P]-gamma-ATP assessed as decrease in incorporation of radioactivity into E1 protein incubated for 2 mins
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 489.55, ALogP 0.02, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1C
InChIKey: LJFARBUAFWPUTN-JQWIXIFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 278.74, ALogP 2.4, HBA 3, HBD 1, PSA 64.33, QED 0.9
Compound (SMILES): C#CCOc1ccc(C(=O)OC)cc1NC(=O)COc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIKey: YJDWUKWPEJYHKU-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 451.56, ALogP 5.22, HBA 5, HBD 1, PSA 73.86, QED 0.42
Compound (SMILES): CN(C)[C@H]1CN([C@H]2CCc3ccccc32)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: FSHDMQGGZOOJFU-NHTMILBNSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of OG(488) labeled probe binding to GST-tagged EED (unknown origin) after 1 hr by LanthaScreen TR-FRET assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 359.52, ALogP 4.2, HBA 3, HBD 0, PSA 11.41, QED 0.69
Compound (SMILES): O=C1CCc2ccc(OCCCN3CCc4ccccc4C3)cc2N1
InChIKey: VUVLHXICIKCCTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 336.44, ALogP 3.4, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(CN1CCCC2=C1C(=O)N(C1CC1)C2=O)Nc1ccc(-c2cccnc2)nn1
InChIKey: LJDCIVDNJQNMRY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 404.43, ALogP 1.36, HBA 7, HBD 1, PSA 108.39, QED 0.75
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1Cl)Cc1coc2ccccc12.Cl
InChIKey: QCMDNUPRPGIYNJ-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 346.26, ALogP 5.88, HBA 2, HBD 0, PSA 16.38, QED 0.57
Compound (SMILES): COc1ccc(-n2nc3c4ccc(OC)cc4[nH]cc-3c2=O)cc1
InChIKey: IPYGULVOAIXELM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.34, ALogP 2.84, HBA 5, HBD 1, PSA 69.14, QED 0.63
Compound (SMILES): C[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)NN(Cc1ccc(O)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XSSNNXKGQZMSRF-KSUJVURRSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin from CD36 in Sprague-Dawley rat cardiac membranes incubated for 60 mins and followed by UV irradiation and measured after 15 mins by radioligand binding assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 784.92, ALogP 0.71, HBA 9, HBD 10, PSA 279.89, QED 0.05
Compound (SMILES): N#Cc1cccc(N2CC(c3ccc(F)cc3)OC2=O)c1
InChIKey: GLHDVCUPLYHHFV-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of D5D in human HepG2 cells assessed as [14C]AA formation from [14C]DGLA preincubated for 30 mins followed by [14C]eicosatrienoic acid addition measured after 3 hrs by TLC analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.27, ALogP 3.4, HBA 3, HBD 0, PSA 53.33, QED 0.85
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(CC(C)C)c2c(O)cc(O)c(C(C)=O)c2O)c1O
InChIKey: HZMXQOXHONSCSV-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human A549 cell microsomal membrane-derived mPGES-1 assessed as reduction in conversion of PGH2 to PGE2 preincubated for 15 mins followed by PGH2 addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.42, ALogP 3.5, HBA 8, HBD 6, PSA 155.52, QED 0.4
Compound (SMILES): CC(C)(C)n1nc(Oc2cccc(Cl)c2)c2c(N)ncnc21
InChIKey: FOCSESRERLFAOP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.78, ALogP 3.61, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): c1ccc(OCc2nnc(Cc3nc4ccccc4[nH]3)o2)cc1
InChIKey: GLNRSAJLZFLIFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 306.33, ALogP 3.12, HBA 5, HBD 1, PSA 76.83, QED 0.61
Compound (SMILES): CC1CCc2c(sc3nc(-c4cccc(Br)c4)[nH]c(=O)c23)C1
InChIKey: MZUXWDRHTXHNFF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 375.29, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccccc3O)c12
InChIKey: YMEUOMLTMNBXJE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 251.25, ALogP 1.78, HBA 5, HBD 3, PSA 111.61, QED 0.61
Compound (SMILES): Nc1n[nH]c(N2CCC(NC(=O)Cc3ccc(Br)cc3)CC2)n1
InChIKey: GWBOVTYLFIDZOC-UHFFFAOYSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged acidic mammalian chitinase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.26, ALogP 1.48, HBA 5, HBD 3, PSA 99.93, QED 0.75
Compound (SMILES): OC(CN1CCCN(Cc2ccccc2)[C@H](Cc2ccccc2)C1)c1ccccc1
InChIKey: OXMXFLBOVMILOO-AVJYQCBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 400.57, ALogP 4.54, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): CC1(O)CN(c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)C1
InChIKey: YZYXGICBXDGYGC-NRFANRHFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.46, ALogP 2.4, HBA 8, HBD 2, PSA 114.19, QED 0.68
Compound (SMILES): Cn1nnc(/C=C/c2ccc(Oc3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)n1
InChIKey: PQBRIXNEOUDXGE-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.5, ALogP 5.47, HBA 8, HBD 2, PSA 93.29, QED 0.38
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C(=O)O)s1
InChIKey: GCHQCVNNAYHADX-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 4.76, HBA 8, HBD 1, PSA 108.11, QED 0.35
Compound (SMILES): CCCc1ccc(COc2ccc3c(c2C)CCC(CN2CC(C(=O)O)C2)=C3C)c(OC)n1
InChIKey: MXZIRVTVYJQODC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.58, ALogP 4.67, HBA 5, HBD 1, PSA 71.89, QED 0.6
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)NCc1cccnc1
InChIKey: MHGBULBSFDSELW-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.6, ALogP 4.3, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC(C)(C)CCOc1cccc2occ(CN(CCO)C(=O)Oc3ccccc3)c(=O)c12
InChIKey: BJCHLXCCODRDBD-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.51, ALogP 4.6, HBA 6, HBD 1, PSA 89.21, QED 0.55
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCF)ccc(Br)c21
InChIKey: MWJAIGWOCSMXRL-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 303.92
Compound (SMILES): Cc1cc(C2CCCN(C(=O)c3ccc4ncccc4c3)C2)n2ncnc2n1
InChIKey: MWECZQIFJLXLKI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human full length GST-tagged PDE2a using FAM-labeled cAMP as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by IMAP assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.43, ALogP 3, HBA 6, HBD 0, PSA 76.28, QED 0.54