lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: UFUXIPADWDHAOE-JHKJEGEHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 3360.72
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cccc(Cc2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: LPKOOUYKBOKXFZ-JIDHJSLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.51, ALogP 3.79, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2cccnc2)cc1
InChIKey: JXPUPKGPUCKYBK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 493.57, ALogP 3.87, HBA 5, HBD 3, PSA 117.42, QED 0.31
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2ccc3[nH]ncc3c2)C1=O
InChIKey: RJYQONUBHSBQJP-IBGZPJMESA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.81, ALogP 2.14, HBA 4, HBD 3, PSA 98.32, QED 0.58
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(NCc3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: KMLOBYCAJVUHKQ-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3Kbeta assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 562.59, ALogP 3.12, HBA 12, HBD 6, PSA 209.89, QED 0.12
Compound (SMILES): O=C(Nc1cc2ccc(N3CCOCC3)nc2cc1N1CCCCC1)c1cnn2cccnc12
InChIKey: VPYLKSOSDMIVFP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.54, ALogP 3.36, HBA 8, HBD 1, PSA 87.89, QED 0.5
Compound (SMILES): CC(C)COc1ccc(-c2nn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1
InChIKey: FJKQUKONXVRWFW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells at -70 mV holding potential by patch clamp electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.5, ALogP 3.03, HBA 7, HBD 1, PSA 103.18, QED 0.6
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C3CCc4cc(B(O)O)ccc43)S(C)(=O)=O)c(C3CC3)cc12
InChIKey: XHLJWOPAAKUIHE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B RNA dependent RNA polymerase C316N mutant infected in human HuH7 Lunet replicon cells assessed as reduction in viral replication after 48 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 562.43
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3N)cc2s1
InChIKey: ZBSMRRNLVFVMSL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.37, ALogP 2.39, HBA 5, HBD 3, PSA 94.03, QED 0.65
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2occc2c1
InChIKey: JGLHXQXUHKJCKZ-NWLBSPLSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 5.31 nM (pChEMBL 8.279999732971191)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)ccnc1C
InChIKey: DSANOIYYWJKUNE-FXVJXKIMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 795.8, ALogP 3.09, HBA 12, HBD 6, PSA 281.07, QED 0.03
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncn3)cc2)c1
InChIKey: MBRVCJRFWYHVHE-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of C-terminal 4His-tagged CYP2C9 (unknown origin) expressed in Escherichia coli by spectrophotometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 333.39, ALogP 3.64, HBA 4, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): C#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BNEZJYRFEPFBQH-CPNJWEJPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7608 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.39, ALogP 1.97, HBA 4, HBD 1, PSA 81.75, QED 0.65
Compound (SMILES): O=C(NCc1ccc(OC(c2ccccc2)c2ccccc2)cc1)n1cccn1
InChIKey: OEFIQXLJLCSBCW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.45, ALogP 4.81, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCCN(Cc4cccc(Br)c4)C3)cc2oc1=O
InChIKey: VMOZXXDRTUKKLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.38, ALogP 5.46, HBA 4, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZGJMPCAVMCOZOO-MNHSBSNESA-N
Target: Frizzled-7 (SINGLE PROTEIN), Homo sapiens
UniProt: O75084
Assay: Binding affinity to recombinant human Frizzled-7 (Gln33 to Leu185 residues)/human IgG1 chimeric protein expressed in CHO cells by SPR assay
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 3171.65
Compound (SMILES): C[C@H](NC(=O)c1nc(-c2ncc(-c3ccccc3)s2)sc1C1CC1)c1ccc(C(=O)NO)cc1
InChIKey: SELDFFFQCMDDJR-AWEZNQCLSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human His6/GST-tagged HDAC2 expressed in baculovirus infected High5 insect cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as susbtrate after 24 hrs by fluorescence based assay
Measurement: IC50 = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 490.61, ALogP 5.42, HBA 7, HBD 3, PSA 104.21, QED 0.24
Compound (SMILES): CCC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: LLJGSOWEDLLWCV-ZNTNFDNYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 487.73, ALogP 6.76, HBA 3, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): O=c1[nH]c(SCCN2CCN(c3ccccn3)CC2)nc2ccccc12
InChIKey: AFXJUCILCGBUNX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of full length human N-terminal GST-tagged TNKS1 ADP-ART catalytic domain (1001 to 1327 residues) using histone H2A as substrate incubated for 20 mins followed by [32P[-NAD+ addition and further incubated for 1 hr by liquid scintillation counter
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.48, ALogP 2.23, HBA 6, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)C1
InChIKey: OSPBHLWSQHFCKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.51, ALogP 1, HBA 10, HBD 1, PSA 120.22, QED 0.6
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1
InChIKey: HQAFQRVIFUNAKT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 280.34, ALogP 2.3, HBA 6, HBD 2, PSA 95.64, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cnc(C(=O)NC3CCNCC3)o2)cc1
InChIKey: FBOQUPASYJUKKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by phenol red staining-based stopped flow CO2 hydrase assay
Measurement: Ki = 204.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 350.4, ALogP 0.47, HBA 6, HBD 3, PSA 127.32, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: DYMRTOZBPPIWDZ-NCELDCMTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 510.41, ALogP 2.85, HBA 6, HBD 2, PSA 120.08, QED 0.42
Compound (SMILES): N#Cc1ccc(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1
InChIKey: LFSPEEMMTVMDAK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in L-Kyn level measured after 48 hrs by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.42, ALogP 3.89, HBA 4, HBD 1, PSA 70.71, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
InChIKey: YBQLZPRLWZZECJ-OXQOHEQNSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor (unknown origin) measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 542.51, ALogP 5.3, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): CN(C)c1nc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIKey: AGOBFHZJUIVCLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1317.4 nM (pChEMBL 5.880000114440918)
Descriptors: MW 462.92, ALogP 2.63, HBA 8, HBD 4, PSA 155.23, QED 0.44
Compound (SMILES): S=C(NCc1ccccc1)NNc1c2c(nc3ccccc13)CCCC2
InChIKey: GHGXCYPXBDQVRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX -1 by colorimetric inhibitor screening assay kit method
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 362.5, ALogP 4.1, HBA 3, HBD 3, PSA 48.98, QED 0.48
Compound (SMILES): O=C(O)CC1CNC=N1
InChIKey: XXSINOSGBVIRNZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 128.13, ALogP -0.54, HBA 3, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: VAELRJRCRJHXIF-WLYUNCDWSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cc2ccccc2s1
InChIKey: CPBDGQAKAQLVTP-KFRGQIEXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)ccc1-c1cnc(OCc2ccc(Cl)cc2)c(Cl)c1
InChIKey: YYCJVCBYOBWYIO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells incubated for 3 to 5 mins at -50 mV holding potential by electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 481.36, ALogP 4.33, HBA 6, HBD 1, PSA 94.59, QED 0.54
Compound (SMILES): COc1ccccc1OCCNCCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: CYRZINCBPQQCOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 419.52, ALogP 4.37, HBA 5, HBD 1, PSA 48.95, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)C(CC)CC
InChIKey: BSLGSBTVOFGXPD-CLJLJLNGSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 651.69, ALogP 4.28, HBA 8, HBD 4, PSA 184.71, QED 0.05
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: RAJUTZRXBLKGIB-JYFAEEROSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human f10a using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 829.04, ALogP 1.97, HBA 9, HBD 8, PSA 230.95, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVGWFOCDEJJLPJ-VMYQRNJMSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated Protein C using Mes-DArg-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 773.89, ALogP 2.36, HBA 9, HBD 7, PSA 211.08, QED 0.11
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: OQJGZGAYSCWFCK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cell membranes assessed as increase in [35S]-GTPgammaS binding after 1 hrs by TopCount scintillation counting assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 430.46, ALogP 5.6, HBA 6, HBD 0, PSA 56.74, QED 0.37
Compound (SMILES): Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIKey: ABYIXDBMGLFCSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Agonist activity at Kv7.5 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.35, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN
InChIKey: KFWWDEAEUAATKO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at human recombinant beta2 adrenoreceptor expressed in CHOK1 cells incubated for 30 mins by HTRF
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 471.66, ALogP 1.2, HBA 8, HBD 4, PSA 115.07, QED 0.21
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: YFVHXPJXPIIXGA-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cell membranes after 2 hrs by cy3b-dofetilide-based fluorescence polarization assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.4, ALogP 1.84, HBA 7, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: VOSAIVRHKRLIFT-UJKQEGAGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XQSWNESGOFOJLG-HJJAOGADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 871.96, ALogP -1.71, HBA 10, HBD 14, PSA 361.72, QED 0.03
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: JOBYYAUGFMYSBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.25, ALogP 4.12, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: VOXGJQUFKHXLIS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 393.43, ALogP 2.01, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JQYMIYBUMXAHTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 407.84, ALogP 1.79, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc(C)cc(=O)n12
InChIKey: PZFPBGHOUPYAQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 103.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 377.38, ALogP 0.01, HBA 9, HBD 1, PSA 138.65, QED 0.63
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: KYVDUUQXMILUHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 505.65, ALogP 3.51, HBA 8, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1
InChIKey: OQDBRNRNKHKMSL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 262.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: UANZODATMICVSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 999 nM (pChEMBL 6)
Descriptors: MW 464.61, ALogP 5.73, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(CCOc4cccnc4)CC3)[nH]c2c1
InChIKey: FTZUWJCGDUCPLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GQEQFIWWXCJNPT-MHWRWJLKSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VAPDPQSECMWOFE-JGWBTNRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta2/beta3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12391
Assay: Antagonist activity at rat alpha6alpha3beta2beta3 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1637.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: USOUCAKARMOVTN-JSRVRBLWSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1b receptor expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1057.22
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: ZZBVZOGPOHYKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 360.82, ALogP -0.05, HBA 5, HBD 3, PSA 135.59, QED 0.39
Compound (SMILES): CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: ZQLFQCLIZZQIPD-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of human endothelial lipase using D31-POPC-HDL as substrate incubated for 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.53, ALogP 1.98, HBA 7, HBD 2, PSA 118.12, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2
InChIKey: UWLUJQRTGIKLMD-KAYWLYCHSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 715.69, ALogP 3.93, HBA 10, HBD 4, PSA 203.17, QED 0.05
Compound (SMILES): CN1CC[C@H]2c3ccccc3N(c3ccccc3)C[C@]21C
InChIKey: GFOKIOIABHCPTK-PKOBYXMFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma1 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 278.4, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PCEMVTGQRJJGLZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 518.64, ALogP 5.4, HBA 6, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCC1
InChIKey: NCNDLXYPRYBKTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Nc1nc(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc(-c2ccc(Cl)cc2)n1
InChIKey: PUWMLEPKSKBESX-OQEHDIDLSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Displacement of (3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside) fluorescent probe from human galectin-9 C-terminal domain expressed in Escherichia coli BL21 Star (DE3) by competitive fluorescence polarization assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 558.87, ALogP 3.8, HBA 9, HBD 4, PSA 130.95, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: BNEZBKZCEJRZKN-JWQCQUIFSA-N
Target: Tolloid-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L7
Assay: Inhibition of C-terminal Avi-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged recombinant human TLL2 (26 to 1015 amino acids) expressed in CHOE1A cells incubated for 60 mins with promyostatin peptide substrate by FRET based assay
Measurement: IC50 < 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 533.63, ALogP 4.96, HBA 6, HBD 2, PSA 117.95, QED 0.12
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKJBIUVQSDEXSB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-HBJKKLOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Agonist activity at recombinant mouse mu opioid receptor expressed in CHO cell membrane assessed as [35]-GTPgammaS binding incubated for 1.5 hrs by scintillation counting method
Measurement: EC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): NCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: YFWGJHUYEFTBBE-YOGXEWEVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 567.73, ALogP 2.64, HBA 10, HBD 3, PSA 128.12, QED 0.37
Compound (SMILES): O=C1C(CO)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QGQRUYNHBMRUGE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in channel current at -80 mV holding potential by whole cell patch clamp assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 380.49, ALogP 2.49, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NS3(=O)=O)cc1
InChIKey: NNTXWCHTWJCUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic site preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BNVGYGOBIHDVET-UHFFFAOYSA-N
Target: IKK epsilon/TBK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of IKKepsilon/TBK1 in human MDB-MB-231 cells transduced with lentiviral vector expressing human IRF3 assessed as decrease in poly(I:C)-stimulated IRF3 phosphorylation at S385/386 residues preincubated for 1 hr followed by poly(I:C) addition and measured after 1 hr
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.43, ALogP 3.17, HBA 6, HBD 2, PSA 100.94, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DWKGWDUOHUUPTN-LUPQDLFCSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 3876.38
Compound (SMILES): CCC(C1CCOCC1)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIKey: YEBXPHVMHGJWDW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.48, ALogP 4.09, HBA 5, HBD 0, PSA 49.05, QED 0.7
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F
InChIKey: MULKIBHRPCRKGZ-JTQLQIEISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 28707 nM (pChEMBL 4.539999961853027)
Descriptors: MW 438.46, ALogP 4.41, HBA 6, HBD 2, PSA 94.88, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(c2)c2ccccc2n3CC(=O)N(C)Cc2cccc(OC)c2)cc1
InChIKey: UOXYKDMPPYPHSW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 464.57, ALogP 6.14, HBA 4, HBD 0, PSA 43.7, QED 0.29
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4cccnc34)cc12
InChIKey: ZYDFCUFZQFYWKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK cells co-expressing GIRK1/2 assessed as increase in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by FluoZin-2-AM dye based fluorescence assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CO
InChIKey: KQZLRWGGWXJPOS-NLFPWZOASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.46, ALogP 5.25, HBA 7, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: FBHHVOGHYMRVBB-MFHXMFJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 547.68, ALogP 4.24, HBA 6, HBD 3, PSA 125.87, QED 0.32
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RTBGSWGBOGCQBV-YDZHTSKRSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 470.52, ALogP 0.1, HBA 10, HBD 3, PSA 170.82, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZUVAIQJRSZUCJK-CZCBIWLKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat Mu-type opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by liquid scintillation counting method
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 494.64, ALogP 5.37, HBA 4, HBD 3, PSA 84.58, QED 0.28
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccnc2)=NO1
InChIKey: HQCYTPAXSFPNTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 343.36, ALogP 1.42, HBA 6, HBD 0, PSA 88.93, QED 0.84
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-IQEXNZJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S
InChIKey: STKZJPQZNBVHCZ-ATVHPVEESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Uncompetitive inhibition of human recombinant aldose reductase expressed in Escherichia coli BL21(DE3)pLysS assessed as dissociation constant of enzyme-inhibitor complex using L-idose as substrate by Morrison's plot analysis
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCVIYTKLKRGXCI-PZENOAITSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1838.06
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: XESFZDLAWXFOQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OFHDTCSYYVFYKS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 523.68, ALogP 5.69, HBA 6, HBD 1, PSA 89.9, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: MEFGMEZNBFFZJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): C=CCCn1cc(-c2cncc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: QAORWPLEPWLSPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.43, ALogP 2.44, HBA 5, HBD 1, PSA 80.22, QED 0.69
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: BZFBFEOBEMVLFS-XJEPUKKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in rat C6 cell membranes assessed as stimulation of [35S]GTPgammaS binding measured after 1 hr
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.69, ALogP 6.12, HBA 5, HBD 3, PSA 108.8, QED 0.22
Compound (SMILES): Cc1cnn(C(=O)N(C)CCN(C)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: RJNSYIJHFKHCTJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 392.5, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(CCN)cc3)ccc12.Cl.Cl
InChIKey: YSBRVMSJTUJLIP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 277.37, ALogP 3.29, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
InChIKey: YTEDLDZSZVMYSV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of human HDAC10 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 528.63, ALogP 4.89, HBA 6, HBD 3, PSA 113.76, QED 0.28
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: NIENYVQCIJZKMD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed as stimulation of mitogenesis incubated for 16 hrs in presence of [3H]thymidine by scintillation spectrometric analysis
Measurement: EC50 > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 470.01, ALogP 4.99, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-OAGGEKHMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: FSQBZPVQQBPKOW-FFNOWKGOSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): O=C(O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: OHFFHKHDVVZGRB-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) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 459.46, ALogP 2.29, HBA 9, HBD 1, PSA 109.5, QED 0.61