lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nc3c(N)nc(NCc4cccs4)nc3s2)o1
InChIKey: KDRDGNYMUHGIHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 343.44, ALogP 3.91, HBA 8, HBD 2, PSA 89.86, QED 0.58
Compound (SMILES): COc1cc2ncnc(N3CCc4ccccc43)c2cc1NC(=O)/C=C/CN1CCC(CO)CC1
InChIKey: XKXINPMYQQDNNE-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR T790M mutant (unknown origin) using FAM-labeled peptide substrate after 10 mins by mobility shift assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 473.58, ALogP 3.53, HBA 7, HBD 2, PSA 90.82, QED 0.51
Compound (SMILES): CCN1CCN(c2ncnc3oc(-c4ccccc4F)nc23)CC1
InChIKey: XYBPXPGXOOGTTF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.36, ALogP 2.57, HBA 6, HBD 0, PSA 58.29, QED 0.74
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(Nc3ccc(Br)cc3)n2)cc1
InChIKey: DHZXHKWNGJDESB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.73, ALogP 4.14, HBA 7, HBD 2, PSA 92.27, QED 0.57
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc(F)cc3)cc21
InChIKey: OCHMHCSHKCGIDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 392.39, ALogP 4.78, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cnc3c(c2)CN(C[C@H]2CC[C@H](C(F)(F)F)CC2)[C@H]3C(C)C)nc1
InChIKey: XUYMIRYNRKXKOR-HMHJJOSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgamma (unknown origin)
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 552.66, ALogP 5.08, HBA 6, HBD 1, PSA 92.26, QED 0.49
Compound (SMILES): COc1ccc2c(Nc3nc(C)nc4[nH]c5cc(-c6c(C)noc6C)c(OC)cc5c34)nn(C)c2c1
InChIKey: ZEDLFABLSIEZSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 195.9 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 2, PSA 115.91, QED 0.34
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2nc(N)ncc2c1
InChIKey: MZQPBUUXFDSNIV-VRPROWQSSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 417.6, ALogP 5.62, HBA 4, HBD 2, PSA 72.03, QED 0.59
Compound (SMILES): C/C(CC(C)C)=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: ZQJOGKKRWNWVEX-BOPFTXTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 318.4, ALogP 4.55, HBA 6, HBD 1, PSA 80.42, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccco3)c2C(F)(F)F)cc1
InChIKey: NOVCYCXTDLVEFS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.31, ALogP 1.76, HBA 7, HBD 1, PSA 121.08, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: PBNSMPLWHPYOGL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 387.36, ALogP 4.86, HBA 7, HBD 1, PSA 124.09, QED 0.38
Compound (SMILES): COc1cccc(-c2nc(Nc3cccc(F)c3)c3cc([N+](=O)[O-])ccc3n2)c1
InChIKey: NJBOUBQCRPJUIU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells assessed as enhancement of MX-induced cytotoxicity at 1 uM incubated for 72 hrs by MTT assay
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 390.37, ALogP 5.1, HBA 6, HBD 1, PSA 90.18, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PEPGZWWIGZZCJI-ZHECQJHESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 965.13, ALogP -2.17, HBA 11, HBD 11, PSA 323.37, QED 0.05
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)NCN4CCOCC4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: WPPWEMKCBKMUBH-ZCTHSVRISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 587.73, ALogP 3.43, HBA 8, HBD 2, PSA 104.09, QED 0.2
Compound (SMILES): Cc1c(O)ccc2c(-c3ccc(N)cc3)cc(=O)oc12
InChIKey: IAYMSIFYZCOODA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.06, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(CS(C)(=O)=O)nc5)cc4c32)C1
InChIKey: CEZNSWIMSSFNJX-IYBDPMFKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 470.53, ALogP 2.98, HBA 8, HBD 0, PSA 96.08, QED 0.45
Compound (SMILES): CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: CTZOFTNYJRGNGO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 560.62, ALogP 5.27, HBA 6, HBD 1, PSA 65.77, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)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: AEVLMBKBJNHTAT-FHVVEDJDSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 343.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1153.36
Compound (SMILES): c1ccc(-c2cnoc2)cc1
InChIKey: KEVAZWIBJQZOHC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 145.16, ALogP 2.34, HBA 2, HBD 0, PSA 26.03, QED 0.62
Compound (SMILES): Clc1ccc2nc(-c3ccccc3)nc(Nc3cc(C4CC4)[nH]n3)c2c1
InChIKey: FWZSHVGHFOUDDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 361.84, ALogP 5.29, HBA 4, HBD 2, PSA 66.49, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-OAQYLSRUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3cccs3)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UYSHMUGRAAOODF-WMTXJRDZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus duck/Guangdong/674/2014(H5N6) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 10940 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.62, ALogP 3.77, HBA 5, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): Clc1ccccc1-c1nc2c(N3CCOCC3)ncnc2o1
InChIKey: BTOCOISJQPZZPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.75, ALogP 2.77, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): O=C(Nc1nccs1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: DDMATFPBUWJMPV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.64, ALogP 5.54, HBA 8, HBD 2, PSA 106.62, QED 0.38
Compound (SMILES): FC(F)(F)c1ccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)cc1
InChIKey: QKLNWLNHHVZXLA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.6, ALogP 7.36, HBA 1, HBD 0, PSA 12.89, QED 0.35
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3ccc(C)cc3)cc1C(C)=O)C2=O.[Br-]
InChIKey: QWHMKJCQMUVDEW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 414.53, ALogP 4.53, HBA 3, HBD 0, PSA 47.25, QED 0.44
Compound (SMILES): CN(C)c1c(F)cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1F
InChIKey: UJBSYIIMEZYLQG-OQDUGVJASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CHO-K1 cells assessed as reduction in dexamethasone-induced response incubated for 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.67, ALogP 6.71, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): c1cnc2c(c1)CCC[C@@H]2N(CCCN1CCNCC1)Cc1cc2ccccc2cn1
InChIKey: OFOOHBCWHFVURK-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 415.59, ALogP 3.8, HBA 5, HBD 1, PSA 44.29, QED 0.64
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)O
InChIKey: WGPPHZNYJYFKJE-HXUWFJFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.58, ALogP 2.57, HBA 7, HBD 4, PSA 137.32, QED 0.27
Compound (SMILES): Nc1nc(NCc2cnccn2)nc2sc(-c3ccco3)nc12
InChIKey: NHUDWRIFKGAOEZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.36, ALogP 2.33, HBA 9, HBD 2, PSA 115.64, QED 0.59
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3nnc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1
InChIKey: CSWKLSOQRWIBCT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.55, ALogP 3.03, HBA 9, HBD 0, PSA 87.3, QED 0.39
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc(F)cc3)o2)cc(C)c1O
InChIKey: NWGBKDIIVCLWCJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 298.32, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.7
Compound (SMILES): Oc1nc(-c2ccc3ccccc3c2)cc2cc[n+](Cc3ccccc3)cc12.[Cl-]
InChIKey: FOOXEMJLRPPPMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE at using acetylthiocholine iodide substrate by spectrophotometry based Ellman's assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 363.44, ALogP 5.1, HBA 2, HBD 1, PSA 37, QED 0.45
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1
InChIKey: NHWGSOGAHPJZMM-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 506.6, ALogP 5.01, HBA 5, HBD 1, PSA 70.08, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)C[C@@H]2CCCC[C@@H]21
InChIKey: XFNUTEQYXZIWFT-MJNVZNKNSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 184.9 nM (pChEMBL 6.730000019073486)
Descriptors: MW 1115.35
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NCCO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: YOMFQWVLVZXVCX-VFCFNIRKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.95, ALogP 1.42, HBA 8, HBD 5, PSA 123.77, QED 0.22
Compound (SMILES): O=C(O)CC[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(/C=C/c3c(Cl)cccc3C(F)(F)F)ccc2O1
InChIKey: HNQAJIBKSKZNTO-HKMNZKMDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His tagged RORgammat LBD (unknown origin) expressed in baculovirus infected sf9 cells assessed as biotinylated-LXXLL peptide coactivator recruitment incubated for overnight by TR-FRET Assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 619.97, ALogP 7.37, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@@H]3CNCCO3)ccc21
InChIKey: KMQWDLSIRSBPJR-BVSLBCMMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.5, ALogP 1.68, HBA 5, HBD 3, PSA 84.39, QED 0.6
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)cc1
InChIKey: GPVBFOFCJVDSFX-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.44, ALogP 2.1, HBA 6, HBD 2, PSA 108.3, QED 0.59
Compound (SMILES): CN1CC=C(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)CC1
InChIKey: MJQOOLSCJLQSDB-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) Y537S mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 476.64, ALogP 5.61, HBA 4, HBD 1, PSA 35.94, QED 0.56
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC2CCN(C(=O)OC3(C)CC3)CC2)c2ccccc2n(C)c1=O
InChIKey: JDQOICVJUDEXEQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 30 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 681.67, ALogP 7.41, HBA 6, HBD 0, PSA 81.08, QED 0.17
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc(C#N)c3)nc3ccccc23)c1
InChIKey: JIRDXCUNCYNNBP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.42, ALogP 4.87, HBA 5, HBD 2, PSA 90.7, QED 0.53
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5F)[nH]c4c3)nc12
InChIKey: NTMFMYRBUMKEOU-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.38, ALogP 4.09, HBA 5, HBD 1, PSA 71.76, QED 0.52
Compound (SMILES): Cc1ccc(CNC2CCC3(CC2)O[C@@H](O)Cc2ccccc23)c(C)c1
InChIKey: CLNRJJCIOYGSHB-OPSDPNGSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.49, ALogP 4.12, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-]
InChIKey: LAQPPPXCWVXROL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.92, ALogP 3.61, HBA 4, HBD 1, PSA 82.5, QED 0.41
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C1CCOCC1
InChIKey: SOPBVJMMDDZVHQ-QHCPKHFHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.3
Compound (SMILES): CC(C)c1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: XXIGRUYWGADOAW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.04, ALogP 7.97, HBA 5, HBD 3, PSA 92.08, QED 0.19
Compound (SMILES): OCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: SIHICXDUEJZQEF-QPPBQGQZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.59, ALogP 1.88, HBA 6, HBD 3, PSA 63.66, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(/C(N)=N/C(=N)N)CC2)cc1.Cl.Cl
InChIKey: HOPHHBBPNDFTMH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.03, HBA 3, HBD 3, PSA 103.96, QED 0.52
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: VFOAXTHGCDQHCM-ATAQLJSPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 27180 nM (pChEMBL 4.570000171661377)
Descriptors: MW 403.46, ALogP 4.3, HBA 6, HBD 2, PSA 86.02, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: ZMCXMDUWKMWLHV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured at 60 secs interval for 60 mins by fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 399.41, ALogP 4.91, HBA 6, HBD 2, PSA 110.05, QED 0.36
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: IRGAJRYCAWQYPR-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 14574 nM (pChEMBL 4.840000152587891)
Descriptors: MW 382.46, ALogP 4.23, HBA 6, HBD 1, PSA 49.75, QED 0.53
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4ccc(NC(=O)COc5ccc(C)cc5)cc4)cc3)C[C@@H]2C1
InChIKey: PTYPKHLFYWABFM-HOTQTGMESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 776.28, ALogP 9.56, HBA 7, HBD 3, PSA 148.46, QED 0.08
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIKey: LCRQPJWEPVZEBE-OAHLLOKOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.4, ALogP 5.95, HBA 4, HBD 1, PSA 70.5, QED 0.44
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)c1ccc(O)c(Cl)c1
InChIKey: JOQKGKMZQULRGS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 330.81, ALogP 2.83, HBA 3, HBD 2, PSA 52.57, QED 0.91
Compound (SMILES): Cc1ccc(COc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: GYHAYDDOOBGCGG-UYRXBGFRSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 364.47, ALogP 4.25, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)cc1
InChIKey: OWFUWKKLEAXQIV-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.62, ALogP 6.35, HBA 2, HBD 0, PSA 22.12, QED 0.49
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(Br)cc1)C(=O)c1ncccc1C2=O
InChIKey: ABGGEGQCFHLYHH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.19, ALogP 3.74, HBA 6, HBD 0, PSA 86.47, QED 0.37
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3cccc(C(F)(F)F)c3)C=C1C(C)=O)C2=O
InChIKey: FIWOMRSDWULALA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 5.97, HBA 4, HBD 0, PSA 46.61, QED 0.52
Compound (SMILES): O=C(c1cc(Cc2ccccc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: GJFDUCBISHYGPG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.84, ALogP 4.5, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Nc3ccc(-n4cncn4)cc3F)c2F)CC1
InChIKey: AFFLSSIXCBCWOQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 513.51, ALogP 3.09, HBA 10, HBD 1, PSA 116.52, QED 0.53
Compound (SMILES): Nc1nc(Cl)cc(NC2CCN(Cc3ccccc3F)CC2)n1
InChIKey: NIRSXJWTRGUECF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.81, ALogP 2.93, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-DEOSSOPVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3ncc(F)c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: WLDHKEKIONLLAU-SFHVURJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.51, ALogP 3.1, HBA 6, HBD 3, PSA 117.09, QED 0.34
Compound (SMILES): CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
InChIKey: XUFUVCIZFNREBI-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Binding affinity to 53BP1 methyllysine binding domain (unknown origin) by ITC method
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 313.24, ALogP 2.96, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: FXOHCTKPTOIZGK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.86, ALogP 2.79, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)c3ccccn3)c2C(F)(F)F)cc1
InChIKey: PPFNNWYGIUACKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.34, ALogP 1.56, HBA 7, HBD 1, PSA 120.83, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)n2)cc1
InChIKey: PRSZATRSQSRDTO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 421.48, ALogP 4.17, HBA 6, HBD 2, PSA 89.55, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc(Br)c(O)c3ncccc23)cc1
InChIKey: JTZCHFRFKIBKPT-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of c-terminal hexa-His tagged human S-COMT expressed in HEK293-6E cell membrane homogenate using 7,8-dihydroxy-4-methylcoumarin as substrate after 1 hr in presence of SAM by MTase glo methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.25, ALogP 3.84, HBA 4, HBD 1, PSA 67.26, QED 0.74
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1
InChIKey: VASAPHUPCKZKTH-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.54, ALogP 3.67, HBA 6, HBD 2, PSA 108.3, QED 0.4
Compound (SMILES): Cc1oc2c(c1C(=O)OC[C@@H](O)CO)C(=O)c1ncccc1C2=O
InChIKey: VYDOWTGEDPJUAU-QMMMGPOBSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.28, ALogP 0.27, HBA 8, HBD 2, PSA 126.93, QED 0.65
Compound (SMILES): CNS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1
InChIKey: UAKBXIRICVLFJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 442.52, ALogP 2.78, HBA 7, HBD 2, PSA 121.18, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: GAQRUYMOHLJCGQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged wild type EGFR expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.61, ALogP 3.43, HBA 11, HBD 3, PSA 125.36, QED 0.28
Compound (SMILES): Cn1nccc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ODUOLDJAKWTBDU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin 1a receptor expressed in HEK293 cell membranes assessed as inhibition of AVP-induced IP1 accumulation measured after 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.28, ALogP 2.24, HBA 4, HBD 1, PSA 63.99, QED 0.95
Compound (SMILES): Cc1ncc(-c2sc(NC(=O)CN)nc2C)cc1NS(=O)(=O)c1ccccc1
InChIKey: MTNTVFNKRWFPCA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 8769 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.52, ALogP 2.52, HBA 7, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): O=S(=O)(NCCc1cccc(F)c1)c1cc(-c2cccc3c2Sc2ccccc2S3)cc(C(F)(F)F)c1
InChIKey: XQHYZFKPEXFISZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB2 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 561.65, ALogP 7.65, HBA 4, HBD 1, PSA 46.17, QED 0.22
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)C(=O)O
InChIKey: JBOQCANANDNLOB-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]nnc5c4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: YXNYYDCPDWJEMT-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by LC-MS/MS analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.45, ALogP 2.75, HBA 8, HBD 2, PSA 150.3, QED 0.46
Compound (SMILES): C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: BLWUDGFYINREMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 250.18
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)CC[C@H]3[C@H]1C5
InChIKey: AYDJUACVCVNXRY-NXASZBTQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]BNtxA from mouse KOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SAUXNZWVZKTLFX-AUEPDCJTSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1164.6 nM (pChEMBL 5.929999828338623)
Descriptors: MW 416.47, ALogP 0.01, HBA 8, HBD 2, PSA 148.46, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSC1CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: LAEKDJINSOCJKT-XQTZIJOBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3793.26
Compound (SMILES): COc1cc2c(cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]1c1ccccc1)C(C)(C)CCC2(C)C
InChIKey: ZVPOOMSDWVYMPW-YRCZKMHPSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 602.86, ALogP 7.78, HBA 4, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): Cc1cccc(F)c1Cn1c(C)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(=O)n(C[C@H](NCCCC(=O)O)c2ccccc2)c1=O
InChIKey: GWEXYVCUTKXHLP-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 685.72, ALogP 4.94, HBA 9, HBD 2, PSA 112.95, QED 0.15
Compound (SMILES): COc1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)c1
InChIKey: ATCSTBKTLBKJCJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 346.39, ALogP 4.39, HBA 5, HBD 2, PSA 72.06, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)cn1
InChIKey: JVUWVUOKZVOUHI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE-2 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 59.93 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.4, ALogP 5.42, HBA 4, HBD 3, PSA 92.35, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2
InChIKey: ONBSHRSJOPSEGS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.35, ALogP 3.12, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): CCn1cc(CN(C)C)c2cc(N/C(=C3\C(=O)Nc4cc(C(=O)OC)ccc43)c3ccccc3)ccc21
InChIKey: QPTGKCDBSGSHNE-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 494.6, ALogP 5.44, HBA 6, HBD 2, PSA 75.6, QED 0.26
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: LAKVEWGOEMZVEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 289.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: WNIHUASJDPZNNX-QFIPXVFZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)c(F)c2)c1
InChIKey: HCJMENULUKECRL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged PI3Kdelta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 584.72, ALogP 3.45, HBA 9, HBD 1, PSA 100.13, QED 0.41
Compound (SMILES): Cc1ccncc1C#CCN.Cl.Cl
InChIKey: IHTLLEUHSRGWGV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 146.19, ALogP 0.7, HBA 2, HBD 1, PSA 38.91, QED 0.55
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CC1
InChIKey: BOIPWYRNMCLWCD-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.54, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1nnn2c1-c1ccc(C#N)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: XYJCDALAOYQCIB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 335.8, ALogP 3.93, HBA 5, HBD 0, PSA 57.74, QED 0.68
Compound (SMILES): CCN(CC)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: JCKRBQWAYBXLNJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 176.6 nM (pChEMBL 6.75)
Descriptors: MW 280.37, ALogP 3.66, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): COc1ccccc1C#Cc1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: UQIUYRFRTDOYJE-WIOPSUGQSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity at human FFA2R expressed in Flp-InT-REx 293 cells assessed as reduction of forskolin-induced cAMP production after 30 mins by TR-FRET assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 477.97, ALogP 5.09, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): CCc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: QNOBKLVIDSNQKT-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 202.26, ALogP 2.36, HBA 3, HBD 1, PSA 52.05, QED 0.83