lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccn2ccnc2c1N1CCCN(CC2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1
InChIKey: ZUCRVTBTGIZZTG-KMDXXIMOSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 465.64, ALogP 3.21, HBA 6, HBD 0, PSA 53.32, QED 0.68
Compound (SMILES): C[C@H](CCC(=O)NCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JNBRPMMXYVHVDI-VVKMXWJKSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 691.78, ALogP 7.87, HBA 5, HBD 3, PSA 99.1, QED 0.26
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC=C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDERDGVNNBKLQE-PEWBXTNBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1484.73
Compound (SMILES): O=C(O)c1csc(-n2nc(C3CCCCC3)cc2O)n1
InChIKey: OIFNECWOKOHZST-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.35, ALogP 2.78, HBA 6, HBD 2, PSA 88.24, QED 0.91
Compound (SMILES): CC1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(C2CCC2)cc1
InChIKey: JPJQUEQQVAHJKH-FRKPEAEDSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.56, ALogP 6.08, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): OCc1noc(-c2ccc(N3CCC(O)(c4ccccc4)CC3)nn2)n1
InChIKey: AYKPMCNREUVKNQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.38, ALogP 1.51, HBA 8, HBD 2, PSA 108.4, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3c(Cl)cccc32)cc1
InChIKey: HIHZSQVRMUGQDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.88, ALogP 1.63, HBA 5, HBD 4, PSA 125.68, QED 0.45
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZGSZPKXLKCQHJL-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 425.55, ALogP 3.67, HBA 5, HBD 2, PSA 82, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4c(F)cccc34)n2)c(OC)cc1N(C)CC[N+](C)(C)[O-]
InChIKey: XQYPSZZZNBUAGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Tyr 4 peptide as substrate in presence of ATP by Z-LYTE kinase assay
Measurement: IC50 = 595.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 533.61, ALogP 4.66, HBA 8, HBD 2, PSA 107.37, QED 0.17
Compound (SMILES): O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: XDGNKNAACCOKKA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.36, ALogP 1.28, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4COC4)c4c(N)ncnn34)c2)CC1
InChIKey: FMZCAHXYZKLKNJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 458.53, ALogP 2.08, HBA 9, HBD 1, PSA 106.81, QED 0.5
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccncc3)nc3ccccc23)c1
InChIKey: BVMAVERYXGFASX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 342.36, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)n(C)c(=O)n4C)CCC3)cn1
InChIKey: QZTRJRAVSCCLRR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His tagged recombinant CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.47, ALogP 4.3, HBA 6, HBD 0, PSA 47.99, QED 0.49
Compound (SMILES): C=C[C@H]1CN(CCCCOC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XJBRLUPUTIHELW-BEVDRBHNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 475.44, ALogP 3.98, HBA 4, HBD 0, PSA 66.92, QED 0.42
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: DDVNDJJKZAGRAO-VNACGOBZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 865, ALogP 1.11, HBA 9, HBD 10, PSA 285.4, QED 0.05
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)Nc1ccc(C#N)c(F)c1
InChIKey: ZXUUSUJEPKBBBB-CXUHLZMHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of recombinant human N-terminal His-tagged SIRT5 (34 to 269 residues) expressed in Escherichia coli Transetta(DE3) cells using Benzyl Lys(Succinyl)-AMC substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 401.35, ALogP 4.2, HBA 5, HBD 2, PSA 127.12, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
InChIKey: KNRONZUHGXIQLA-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)
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVSHDNWWLSZUKJ-XDJLRNHBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 3988.67
Compound (SMILES): CN1CCN(CCCNc2ccc3oc(-c4cc5ccccc5cn4)c/c(=N\O)c3c2)CC1
InChIKey: KPKREMSWWAZPLF-BYNJWEBRSA-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 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 443.55, ALogP 3.99, HBA 7, HBD 2, PSA 77.13, QED 0.27
Compound (SMILES): C=C[C@H]1CN(CC(=O)O)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CWGQECKQFWBWHJ-XZJROXQQSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.34, ALogP 2.63, HBA 4, HBD 1, PSA 94.99, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Cl)c1
InChIKey: NYYZDRKIUNZGLQ-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 568.1, ALogP 5.32, HBA 5, HBD 4, PSA 125.4, QED 0.14
Compound (SMILES): c1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: SIMHCJVBDXBOGC-ZWXJPIIXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2nccs2)cc1
InChIKey: ZPRCVRCDINKUGZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 344.46, ALogP 4.13, HBA 5, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CC(c1cccc(O)c1)N(C)Cc1nccn1CC(F)(F)F
InChIKey: KHRIRFLWEYATER-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.32, ALogP 3.34, HBA 4, HBD 1, PSA 41.29, QED 0.92
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: YHCXPFPDBMZEBV-KYJUHHDHSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 719.29, ALogP 3.39, HBA 7, HBD 5, PSA 174.52, QED 0.17
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)C1CCCCC1)C(=O)NC(C)(C)C
InChIKey: BCUHKBIUIZDSRF-YTYFACEESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K using Z-Phe-Arg-MCA as fluorogenic substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by fluorimetric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 381.56, ALogP 4.52, HBA 4, HBD 1, PSA 67.93, QED 0.34
Compound (SMILES): FC(F)(F)c1ccc2c(Nc3ccc(C(F)(F)F)nc3)n[nH]c2c1
InChIKey: FAGRRVNXXNCAMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.23, ALogP 4.74, HBA 3, HBD 2, PSA 53.6, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)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: VEFOOJXXEWBHRI-BRWQPZTMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 964.14, ALogP -0.72, HBA 10, HBD 10, PSA 297.35, QED 0.07
Compound (SMILES): Cc1oc(=O)oc1CONC(=O)CCC(Cc1ccc(C(=O)O)cc1)C(=O)O
InChIKey: JGEKXFKMOUJPSF-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of recombinant human glutamate carboxypeptidase 2 (44 to 750 residues) overexpressed in Drosophila Schneider S2 cells using [3H]-NAAG/NAAG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by liquid scintillation counting method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.35, ALogP 1.51, HBA 7, HBD 3, PSA 156.28, QED 0.51
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NC3CC3)c2)o1
InChIKey: FTGAXIPXHKJAIV-MOSHPQCFSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 >= 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 489.92, ALogP 5, HBA 5, HBD 2, PSA 112.21, QED 0.47
Compound (SMILES): C=CC(=O)N(C)c1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)cc1
InChIKey: WGLICLJLEWRTIS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 534.02, ALogP 4.56, HBA 8, HBD 1, PSA 98.58, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)c1c(Cl)ccc(NC(=O)NC2CCCC2(C)C)c1O
InChIKey: YXWLFVBSPVNBHC-UHFFFAOYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.92, ALogP 3.93, HBA 4, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(Cl)cc2)cc1
InChIKey: GXZQCNPQFJYAAT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 613.48, ALogP 7.82, HBA 4, HBD 3, PSA 100.01, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1F)c1c(NC(=O)C(F)(F)F)sc2c1CCCCC2
InChIKey: CSFGVHVUPPUJAI-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of human TMEM16A expressed in FRT cells co-expressing iodide sensitive fluorescent protein YFP-H148Q/I152L/F46L assessed as reduction in ATP-induced Ca2+ activation-mediated chloride current by measuring decrease in iodide influx preincubated for 10 mins followed by ATP/iodide addition by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.4, ALogP 4.91, HBA 3, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: LESAWXMGKBXNAN-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 330.37, ALogP 1.13, HBA 6, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): COc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ZMCPSBGYMYBBRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly(Glu,Tyr)4:1 as substrate in presence of [gamma-33P]-ATP after 60 mins by scintillation counting analysis
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.39, ALogP 3.33, HBA 6, HBD 4, PSA 109.08, QED 0.45
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1
InChIKey: LWQIZIAIHSJXIV-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 644.75, ALogP 4.15, HBA 9, HBD 1, PSA 106.61, QED 0.39
Compound (SMILES): COc1cccc(-c2ccc3c(c2)c(F)nn3-c2cc(F)c(C(=O)NS(C)(=O)=O)cc2Cl)c1
InChIKey: DFHPDHITEWGXGH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 491.9, ALogP 4.32, HBA 6, HBD 1, PSA 90.29, QED 0.45
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: NJRWPPALOPUYTN-VWLOTQADSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.12
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(NCc3ccccc3)c12
InChIKey: PGDSGCVKDKCIMX-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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 264.29, ALogP 2.02, HBA 5, HBD 3, PSA 103.41, QED 0.67
Compound (SMILES): O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIKey: TZQSTWDEVIPVKJ-UCQKPKSFSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 500.51, ALogP 5.82, HBA 7, HBD 0, PSA 98.34, QED 0.19
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cccc(c1)N3
InChIKey: RASRMRCZBGQRRX-TYKNPMJMSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.46, ALogP 2.25, HBA 9, HBD 2, PSA 107.94, QED 0.58
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)cc1OC1CCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: LCFRFXCXTGRDJI-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 490.64, ALogP 5.24, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)NC(=O)Nc4ccccc4)cc3)nc3ccccc3c2=O)cc1
InChIKey: SOYRBJOZZUIORF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone-PPARgamma green from GST-tagged PPARgamma-LBD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 599.69, ALogP 4.94, HBA 8, HBD 3, PSA 139.26, QED 0.17
Compound (SMILES): Cc1cc(F)ccc1-c1ccccc1C(C#N)C(c1cccnc1)c1cccnc1
InChIKey: VWXGLTZGEZWEIV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 393.47, ALogP 6.03, HBA 3, HBD 0, PSA 49.57, QED 0.42
Compound (SMILES): N#Cc1cnn2c3cc(nc12)N1CCC[C@@H]1CC(=O)NCCOc1cc(cc2c1NC(=O)CC2)N3
InChIKey: MWRXVWJHIVXFMR-QGZVFWFLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.51, ALogP 2.1, HBA 9, HBD 3, PSA 136.68, QED 0.45
Compound (SMILES): Cn1cc(C2=C(c3cccc4cc(CN)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BLYAGPCWZUKSNN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): O=c1c(-c2cccc([N+](=O)[O-])c2)nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1
InChIKey: HOAGPCCBDXTJLP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.26, ALogP 5.33, HBA 5, HBD 0, PSA 78.03, QED 0.33
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCCN2CCOCC2)c1
InChIKey: WDHABTCHPGDZKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 549.6, ALogP 3.6, HBA 8, HBD 1, PSA 99.1, QED 0.41
Compound (SMILES): C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: RUBZNQFRBGEBLL-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 404.5, ALogP 3.32, HBA 7, HBD 0, PSA 87.7, QED 0.66
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2
InChIKey: GYWQOMJNCUYGOZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.58, ALogP 1.66, HBA 7, HBD 2, PSA 112.07, QED 0.48
Compound (SMILES): COc1cc(C2OCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: VTBSTZLAMQZJGA-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 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 533.43, ALogP 7.42, HBA 5, HBD 0, PSA 36.28, QED 0.24
Compound (SMILES): CCn1c(NC(=O)c2ccnc(-n3ccnc3)c2)nc2ccccc21
InChIKey: CYYZWONPPOPVAG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/radaxin/meosin peptide as substrate measured after 1 hr
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 332.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.63, QED 0.62
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl)c1cccc(F)c1
InChIKey: BTEABDJFOUPBAQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.34, ALogP 2.95, HBA 5, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)c2nonc2c1Nc1ccc(I)cc1F
InChIKey: MMCDYBANGLMJNO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 417.11, ALogP 3.55, HBA 5, HBD 2, PSA 88.25, QED 0.63
Compound (SMILES): O=C(c1cccnc1)N1CCc2c(sc3ccc(F)cc23)C1
InChIKey: OBKIQRBRIIABHE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 3.63, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): COc1cc(OC)c(OC)cc1CCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: HZSVKZVOJZURNT-RHMWETHNSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of recombinant human alpha GAL-A using 4-methylumbelliferyl alpha-D-galactopyranoside as substrate at pH 7 after 15 mins by fluorescence assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 384.43, ALogP -1.18, HBA 8, HBD 5, PSA 129.51, QED 0.36
Compound (SMILES): Cc1c(O)ccc(-c2ccc(C#N)n2C)c1C
InChIKey: IITPEARHXAJQIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 226.28, ALogP 2.89, HBA 3, HBD 1, PSA 48.95, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
InChIKey: JJRJKCCMGSERLB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human GST-tagged RET (658 to 1114 residues) expressed in baculovirus by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): OCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: QBOFZGVUFXYCGS-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 decrease in kynurenine levels after 48 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.14, ALogP 1.62, HBA 7, HBD 4, PSA 115.8, QED 0.28
Compound (SMILES): CN(C/C=C/C1CCCC1)Cc1cccc2cc[nH]c12.Cl
InChIKey: IBOXKWGSESPLSK-HAAWTFQLSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.4, ALogP 4.35, HBA 1, HBD 1, PSA 19.03, QED 0.8
Compound (SMILES): CN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(N)=O
InChIKey: XMUAKSXPSZBDKG-WUXKFAKNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 768.92, ALogP 0.62, HBA 7, HBD 8, PSA 244.94, QED 0.07
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(Nc2nc(-c3ccc(CP(=O)(O)O)cc3)cs2)CC1
InChIKey: BVGRYUSZGZENBA-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.52, ALogP 4.7, HBA 6, HBD 3, PSA 111.99, QED 0.41
Compound (SMILES): Cc1c(Sc2cccc(C(=O)O)n2)c2ccccc2n1C
InChIKey: VCIRSYKAPACBSL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.37, ALogP 3.73, HBA 4, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): C[C@@H]1CN(C2COC2)C[C@H](C)N1c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: VNIPBGOGRAAHLT-BGYRXZFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 528.66, ALogP 3.49, HBA 10, HBD 1, PSA 98.97, QED 0.42
Compound (SMILES): COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 487.45, ALogP 5.36, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): c1ccc(C2CCCN2c2ccnc3[nH]ncc23)cc1
InChIKey: IEULEUMXVYPWNQ-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 = 1 nM (pChEMBL 9)
Descriptors: MW 264.33, ALogP 3.3, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2ccc(F)c(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: ZXUKEDNGFYGOCM-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 597.97, ALogP 5.37, HBA 7, HBD 3, PSA 113.6, QED 0.33
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OC/C=C/CCn3nc(cc3-c3ccccc3)C(=O)N2)CC1
InChIKey: VMJJHICITOTELM-KSBKHAFUSA-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 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 516, ALogP 4.06, HBA 6, HBD 2, PSA 109.04, QED 0.51
Compound (SMILES): Cc1cccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)c1
InChIKey: VGXYFFSSAKDCSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 399.52, ALogP 5.17, HBA 4, HBD 3, PSA 61.87, QED 0.4
Compound (SMILES): O=C(N/N=C/c1ccc(F)c([N+](=O)[O-])c1)c1ccc2c(c1)OCCCO2
InChIKey: HETPBPLOYJOYDJ-VXLYETTFSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 359.31, ALogP 2.66, HBA 6, HBD 1, PSA 103.06, QED 0.51
Compound (SMILES): CCNC(=O)CN(C(=O)c1ccc(O)cc1O)c1ccc(OC)cc1
InChIKey: YRTAPVLIGYRBPY-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of fluorescein-labelled VER160364 binding to PDHK2 (unknown origin) after 90 mins by fluorescence polarization assay
Measurement: IC50 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 344.37, ALogP 1.89, HBA 5, HBD 3, PSA 99.1, QED 0.74
Compound (SMILES): CC(c1ccc2ncc(-c3ccc(F)cc3)cc2c1)n1nnc2ncc(-c3ccncc3)nc21
InChIKey: HKFKSBJVXOOASU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substrate preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.48, ALogP 5.25, HBA 7, HBD 0, PSA 82.27, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)O/C(=C\c1ccccc1)C2=O
InChIKey: ZRHQCUOWBGOXFW-NVNXTCNLSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine-oxidase using xanthine as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 296.28, ALogP 2.77, HBA 4, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: DEKJLYJRFGCPNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.54, ALogP 2.59, HBA 7, HBD 3, PSA 103.37, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-ONGXEEELSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)c(C(C)C)c1
InChIKey: NSNARISKMPVURO-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 418.48, ALogP 5.95, HBA 3, HBD 1, PSA 55.98, QED 0.56
Compound (SMILES): O=C1COc2c(N3CCCNCC3)ccc(O)c2N1
InChIKey: VKZILFVYTKXRFT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.3, ALogP 0.52, HBA 5, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): c1csc(COC2CCNC2)n1
InChIKey: BNHTVWFUKJBIGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 184.26, ALogP 1.02, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CN(C/C=C/c1ccccc1C(F)(F)F)Cc1cccc2cc[nH]c12.Cl
InChIKey: JWIXWYGYEZBQPW-SZKNIZGXSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: MTLPUOZJBFHNSO-FCWTVGIUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 477.69, ALogP 4.23, HBA 4, HBD 4, PSA 106.86, QED 0.44
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1Cl
InChIKey: WIEBHCIFEMWCFQ-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 244.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 463.84, ALogP 4, HBA 6, HBD 2, PSA 106.69, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5c(c4)OCO5)cc3c21
InChIKey: IDUYBYPYFGSSPE-AWEZNQCLSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in insect cells using RRRFRPASPLRGPPK peptide as substrate after 40 mins in presence of [gamma-33P]-ATP by scintillation counting
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 412.42, ALogP 5.12, HBA 6, HBD 0, PSA 62.06, QED 0.41
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](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FZCYFFOFHSYNET-KXEQMSFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1043.2
Compound (SMILES): Cc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)[nH]c(=O)n3CC(F)(F)F)cc1
InChIKey: JNPLKPXUKXLWKV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BI-BODIPY binding to BRDT bromodomain 1 (29 to 134 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.32, ALogP 1.78, HBA 6, HBD 2, PSA 93.19, QED 0.76
Compound (SMILES): COc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)cnc(N4CCOCC4)c3s2)c1
InChIKey: FYXKVHMCHPNCNX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.54, ALogP 3.34, HBA 9, HBD 1, PSA 95.04, QED 0.58
Compound (SMILES): CN(C)CCCC(=O)c1ccc2c(c1)COC2(CCCN(C)C)c1ccc(F)cc1
InChIKey: AQRPROCETRZTEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.55, ALogP 4.47, HBA 4, HBD 0, PSA 32.78, QED 0.54
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFZUZFZNFMUNAS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 469.55, ALogP 2.89, HBA 7, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2nc(N)cc(-n3ccc(CO)n3)n2)cc1
InChIKey: NMBKNACBCUDEER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to wild type JAK2 JH2 domain (unknown origin) by competitive fluorescence polarization assay
Measurement: Kd = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 307.32, ALogP 1.35, HBA 8, HBD 3, PSA 125.67, QED 0.66
Compound (SMILES): CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccc(F)c1
InChIKey: NAQCQVCSPJRWLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 354.38, ALogP 3.51, HBA 4, HBD 1, PSA 62.55, QED 0.54
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccc(Cl)nc2)cc1
InChIKey: UAUXQNBQLOOWGZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 395.85, ALogP 3.89, HBA 4, HBD 4, PSA 109.14, QED 0.39
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: YCGXHEJETHPGPD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 362.52, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): Cn1c(=O)c(C(=O)NNC(=O)Cc2ccccc2)c(O)c2ccccc21
InChIKey: RKQRCXFVIUUOAW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Allosteric inhibition of human recombinant full length N-terminal GST-tagged GSK3beta expressed in fall armyworm Sf9 cells after 30 min in presence of ATP by kinase glo luminescent assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.36, ALogP 1.25, HBA 5, HBD 3, PSA 100.43, QED 0.62
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
InChIKey: HSTZLQFEUGWBDW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 452.56, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.34