lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3957 nM (pChEMBL 5.400000095367432)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C[C@H]1[C@H](C(=O)O)[C@H]1[C@H](N)C(=O)O
InChIKey: ZLKKUEAUAXFRAV-STGXQOJASA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist activity at mGlu3 (unknown origin)
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 173.17, ALogP -0.63, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F309Q mutant expressed in COS7 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Homo sapiens
UniProt: P39877
Assay: Inhibition of human group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): CN1C(=O)[C@]23CC4=CC=C[C@H](O)[C@H]4N2C(=O)[C@@]1(CO)SS3
InChIKey: FIVPIPIDMRVLAY-RBJBARPLSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of HMT-G9a using S-adenosylmethionine and biotinylated H3 peptide after 1 hr
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 326.4, ALogP -0.3, HBA 6, HBD 2, PSA 81.08, QED 0.64
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR1 expressed in Sf9 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flop iGluR1 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): Ic1cncc(OC[C@@H]2CCN2)c1
InChIKey: RKVRGRXOYDTUEY-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat brain homogenate by scintillation counting
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 290.1, ALogP 1.43, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of 125I labeled ET-1 binding to EDNRA
Measurement: IC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Antagonist activity at human mGlu8 receptor expressed in CHO cell membranes in presence of glutamate by GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]MPOU from human TRPV1 expressed in CHO cell membranes after 45 mins by scintillation counting method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR F313L mutant expressed in COS7 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2 group V (SINGLE PROTEIN), Mus musculus
UniProt: P97391
Assay: Inhibition of mouse group2V phospholipase A2 fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR in human plasma assessed as protein stabilization preincubated for 1 hr followed by urea-mediated denaturation by Western blot analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: 125I-labelled ET-1 saturation binding studies with EDNRB
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: XPNXWVWCCJFVPE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 639.68, ALogP 6.19, HBA 9, HBD 0, PSA 103.27, QED 0.13
Compound (SMILES): CN(CCc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OQYQGAZMILYSTF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 638.7, ALogP 6.79, HBA 8, HBD 0, PSA 90.38, QED 0.12
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85421 nM (pChEMBL 4.067999839782715)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase GLP (951 to 1235 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc(N)cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: FOXVBEONEKPPOA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 594.69, ALogP 6.42, HBA 7, HBD 1, PSA 73.26, QED 0.21
Compound (SMILES): CN(Cc1ccccc1)Cc1c(-c2ccc([N+](=O)[O-])cc2)sc2c1c(=O)n(-c1ccccc1)c(=O)n2Cc1c(F)cccc1F
InChIKey: OFYNAZUAUPZGAX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 624.67, ALogP 6.75, HBA 8, HBD 0, PSA 90.38, QED 0.13
Compound (SMILES): S=C(SSC(=S)N1CCOCC1)N1CCOCC1
InChIKey: KKVYOWPPMNSLCP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 = 53620 nM (pChEMBL 4.269999980926514)
Descriptors: MW 324.52, ALogP 1.6, HBA 6, HBD 0, PSA 24.94, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: WWFGVTCZQZISDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 636.72, ALogP 6.8, HBA 7, HBD 1, PSA 76.34, QED 0.19
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of human group2X phospholipase A2 fluorimetric assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to TTR (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR3 expressed in Sf9 cells
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: 125I-labelled ET-1 saturation binding studies with EDNRA
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced activation
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 67700 nM (pChEMBL 4.170000076293945)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 1315 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of recombinant human LOX expressed in HEK293 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO
InChIKey: SQKRUBZPTNJQEM-FQPARAGTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 361.57, ALogP 5.63, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXX3
Assay: Inhibition of mouse group2X phospholipase A2 fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Cytochrome c oxidase subunit 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00403
Assay: Inhibition of human COX-2 assessed as by fluorescence based microplate reader assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR4 expressed in Sf9 cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIKey: YMIKUHVSRFHPOP-YRNVUSSQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.37, ALogP 4.47, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: EDNRB- dependent phosphatidylinositol hydrolysis assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant C-terminal His6-tagged full-length human carbonic anhydrase 5A expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant LOXL2 (unknown origin) expressed in NS0 cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 incubated for 30 mins by automatic plate reader analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]SYM2081 from rat recombinant iGluR5(Q)1b expressed in Sf9 cells
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: EDNRA- dependent phosphatidylinositol hydrolysis assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Antagonist activity against Metabotropic glutamate receptor 3 expressed in CHO cells was evaluated in presence of 30 uM glutamic acid
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1 expressed in HEK293 cells assessed as reduction in capsaicin-induced activity pretreated for 2.5 mins followed by capsaicin addition measured immediately in presence of coelenterazine h
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]mazindol binding to the dopamine transporter.
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): COc1cc(SSc2cc(OC)cc([N+](=O)[O-])c2N)c(N)c([N+](=O)[O-])c1
InChIKey: VEWXWUPLYTZBFR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.42, ALogP 3.48, HBA 10, HBD 2, PSA 156.78, QED 0.31
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P58215
Assay: Inhibition of recombinant human LOXL3 expressed in CHO cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccn2c1Cc1ccccc1-c1ccccc1
InChIKey: UWYANTZRSJRLJO-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 preincubated with compound for 10 mins followed by enzyme addition and measured after 30 mins by PC/DOC assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.5, ALogP 3.89, HBA 5, HBD 2, PSA 111.1, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]kainic acid from rat recombinant iGluR6(V,C,R) receptor expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 6 (21 to 290 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Tested for binding affinity against Metabotropic glutamate receptor 2 in CHO cells using [3H]-7 as radioligand
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin) assessed as reduction in menthol-induced calcium influx
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JB6
Assay: Inhibition of recombinant human LOXL4 expressed in baculovirus infected insect cells using diaminopentane as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorimetric method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR1 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Tested for binding affinity against Metabotropic glutamate receptor 3 in CHO cells using [3H]-7 as radioligand
Measurement: Ki = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56