lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 3xFlag-His6-tagged SARS-CoV-2 papain-like protease nsp3 (1564 to 1878 residues) expressed in baculovirus infected Sf9 insect cells using Pro3 as substrate by fluorescence based assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity against rat Alpha-2B adrenergic receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Inhibition of EPH receptor B2 using ELISA
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: OUHBUMDSRWMXGE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor alpha
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.52, ALogP 7.23, HBA 3, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): CCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)sc23)cc(C(C)C)cc1C(C)C
InChIKey: ROMUEEKDVNXHBX-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transcriptional activation in CV-1 cells expressing Retinoid X receptor alpha
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Cc1ccc(NC(=N)N)cc1
InChIKey: PKQYVFHRKFDVCH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 15595.53 nM (pChEMBL 4.809999942779541)
Descriptors: MW 149.2, ALogP 1.3, HBA 1, HBD 3, PSA 61.9, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of Human farnesyl transferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NNXRNCACSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Compound was tested for inhibition of squalene synthase from rat liver microsomes using [3H]farnesyl pyrophosphate (FPP) as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CYPTUCSRAKRHJR-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for inhibition of Serine protease chymotrypsin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 465.8
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 9513 nM (pChEMBL 5.019999980926514)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against RAR beta receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki = 9901 nM (pChEMBL 5)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Binding affinity against retinoic acid receptor beta by [3H]ATRA displacement.
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The ability to inhibit [3H]prazosin binding to Alpha-1 adrenergic receptor in rat whole brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibitory constant against Zea mays CK2alpha
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: Binding affinity against rat Alpha-2B adrenergic receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: ZDDVINUQFJEMFL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.43 nM (pChEMBL 8.460000038146973)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro for inhibition of plasmin
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 460.34
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase 1 (unknown origin)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PVSDNGWLTSTWIU-UHFFFAOYSA-N
Target: Trypsin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P07478
Assay: Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 411.91, ALogP 2.85, HBA 5, HBD 2, PSA 117, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIKey: SPSOFQGNXAPYIS-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 438.54, ALogP 7.57, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated aggregation of TTR V30M mutant (unknown origin) expressed in Escherichia coli pretreated for 30 mins at pH 7 followed by protein dilution in acetate buffer and further incubated for 96 hrs at pH 4.6 by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of pig CAPN1
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)c2o1
InChIKey: ONPFJJWQNMOTPL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y287F expressed in HEK293 cells
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): CCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: DPZKZYSYZRNUER-LDADJPATSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.55, ALogP 7.62, HBA 3, HBD 1, PSA 59.67, QED 0.38
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1C1CC=CCC1
InChIKey: DAOYFWLHAONEET-DTQAZKPQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.37, ALogP 3.3, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PMTUUSDTAKQWQJ-NRFANRHFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase in rat liver
Measurement: Ki > 2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 476.49, ALogP 1.92, HBA 6, HBD 4, PSA 152.69, QED 0.32
Compound (SMILES): CC(C)c1c(Cc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: KSAAUHMSLCPIEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase after 1 hr by colorimetric assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.45, ALogP 3.43, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIKey: WZPBZJONDBGPKJ-VEHQQRBSSA-N
Target: Beta-lactamase ADC-33 (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: B2ZTR6
Assay: Activity of Acinetobacter baumannii ADC-33 beta-lactamase
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.44, ALogP -1.17, HBA 10, HBD 4, PSA 201.58, QED 0.17
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
InChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.6
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: FCDLCPWAQCPTKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.22, ALogP 1.57, HBA 5, HBD 3, PSA 111.9, QED 0.62
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
InChIKey: TYNLGDBUJLVSMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.3, ALogP 2.01, HBA 7, HBD 1, PSA 124.04, QED 0.55
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21
InChIKey: YDQWDHRMZQUTBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 270.24, ALogP 1.37, HBA 5, HBD 3, PSA 94.83, QED 0.62
Compound (SMILES): CNCC(O)c1cc(O)c(O)cc1F
InChIKey: DKBXREAGJFVVAP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Agonistic potency at beta-1 adrenergic receptor for the percent maximal increase in contraction rate of isolated guinea pig atria
Measurement: EC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 201.2, ALogP 0.49, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): N=C(N)Nc1ccc(Cl)cc1
InChIKey: ZSJNJAJDBNFVCA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Ability to inhibit human plasmin using Chromozym-PL as substrate
Measurement: Ki < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-CYBMUJFWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3
InChIKey: PPQNQXQZIWHJRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: DRUGMATRIX: Protein Tyrosine Kinase, Fyn enzyme inhibition (substrate: Poly(Glu:Tyr))
Measurement: IC50 = 25177 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.36, ALogP 5.55, HBA 0, HBD 0, PSA 0, QED 0.29
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1
InChIKey: SQFSKOYWJBQGKQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): NC[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
InChIKey: QLJOSZATCBCBDR-DFKUFRTHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human Dopamine receptor D2 using [3H]spiperone as radioligand transfected in HEK cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 329.44, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.73
Compound (SMILES): Cc1[nH]cnc1Cc1nc(-c2ccccc2)cs1
InChIKey: SDWUPSHVUBKGKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor was determined by using [3H]5-HT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 255.35, ALogP 3.43, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CN(C)CCCC(=O)Nc1n[nH]c2nnc(-c3cccc(F)c3F)cc12
InChIKey: KPVCGFZWGAYXMV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 2.58, HBA 5, HBD 2, PSA 86.8, QED 0.71
Compound (SMILES): Nc1cccc(-c2ccc(CCN3CCN(CC(=O)c4ccccc4)CC3)cc2)n1
InChIKey: FUYOBXOTRAXEFA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding ability of compound to m4 muscarinic receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.53, ALogP 3.37, HBA 5, HBD 1, PSA 62.46, QED 0.62
Compound (SMILES): Cc1ccnc(N)c1
InChIKey: ORLGLBZRQYOWNA-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against neuronal nitric oxide synthase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 108.14, ALogP 0.97, HBA 2, HBD 1, PSA 38.91, QED 0.54
Compound (SMILES): O=C(N[C@H]1CCS[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: LVRLSYPNFFBYCZ-VGWMRTNUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of ACE (Angiotensin I converting enzyme) isolated from rabbit lung extract
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.55, ALogP 1.94, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1cccc(Cl)c1
InChIKey: DDKOMKXCUXCQBS-UHFFFAOYSA-O
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): c1ccc2nc3ccccc3cc2c1
InChIKey: DZBUGLKDJFMEHC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): COC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cccc(Cl)c2)cc1
InChIKey: ZFLBZHXQAMUEFS-KUHUBIRLSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Ability to bind to human Beta-2 adrenergic receptor using membranes of stably transfected CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 377.87, ALogP 3.15, HBA 5, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: YSFYVNRABGRTNY-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against angiotensin I converting enzyme
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 350.44, ALogP 1.11, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: UTSFQPTVPZNJJH-YPJJGMIRSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of matrix metalloprotease-8
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 548.66, ALogP 5.57, HBA 3, HBD 3, PSA 95.5, QED 0.26
Compound (SMILES): O=C1Cc2ccccc2N1
InChIKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 133.15, ALogP 1.18, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): COc1ccc(C2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: ABMVPHQMDUVUSM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.3, ALogP 2.87, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(O)C1=CCNCC1
InChIKey: KRVDMABBKYMBHG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human GABAAalpha1beta2gamma2S receptor expressed in tsA-201cells by FLIPR membrane potential blue assay
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): C[C@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Tested for binding affinity towards human 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: KQGGYEZSINLKFH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity was evaluated by measuring inhibiting the binding of [3H]nisoxetine to Norepinephrine transporter in rat brain tissue
Measurement: IC50 = 1349 nM (pChEMBL 5.869999885559082)
Descriptors: MW 374.5, ALogP 4.87, HBA 2, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): Fc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)OC2)cc1
InChIKey: PZUVPFOEYUKFCA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of binding of [3H]nisoxetine to (NET) norepinephrine transporter in rat striatum
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 375.49, ALogP 5.3, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Clc1ccc2c(c1Cl)CNCC2
InChIKey: WFPUBEDBBOGGIQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 202.08, ALogP 2.64, HBA 1, HBD 1, PSA 12.03, QED 0.68
Compound (SMILES): NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3C2)cc1)C(=O)O
InChIKey: YYXQTKSKWJEYRP-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: P48760
Assay: In vitro inhibition of mouse liver Folyl-polyglutamate synthase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.48, ALogP 0.38, HBA 9, HBD 7, PSA 188.51, QED 0.29
Compound (SMILES): O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: MBGGBVCUIVRRBF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 3.8, HBA 3, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 231.3, ALogP 1.55, HBA 4, HBD 0, PSA 30.17, QED 0.78
Compound (SMILES): Clc1ccccc1CN1CCc2sccc2C1
InChIKey: PHWBOXQYWZNQIN-UHFFFAOYSA-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: VRORTNGXAKZJML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Concentration required to inhibit 50% of I-T3 binding to hTR1 (Thyroid hormone receptor beta) was determined
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 635.96, ALogP 5.02, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1
InChIKey: QELUYTUMUWHWMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 174.2, ALogP 1.8, HBA 2, HBD 0, PSA 32.67, QED 0.64
Compound (SMILES): NCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.07, ALogP -1.66, HBA 4, HBD 6, PSA 161.31, QED 0.32
Compound (SMILES): Cc1ccc(NC2=CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: HFPLHASLIOXVGS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.34, ALogP 3.13, HBA 5, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1
InChIKey: CQXADFVORZEARL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)(F)F)cccc2s1
InChIKey: XNZQZHPNELIADG-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.61, ALogP 8.59, HBA 3, HBD 1, PSA 46.53, QED 0.35
Compound (SMILES): CCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: QLLJNZNWZIPIAL-LDADJPATSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.62, ALogP 8.09, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCC(F)F)cccc2s1
InChIKey: JLAHIRHKOIBLKL-GHRIWEEISA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 8.69, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccnc54)c3=O)C[C@@H]21
InChIKey: OLPQNRLJYOGSGV-WMLDXEAASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2C adrenergic receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: PBBRWFOVCUAONR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.78, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.75
Compound (SMILES): CCCCCCCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)(C)C)cc1C(C)(C)C
InChIKey: WRGWXGCPDRRZSK-RELWKKBWSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 520.78, ALogP 10, HBA 3, HBD 1, PSA 46.53, QED 0.21
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCC(F)F)cccc2s1
InChIKey: HDGYNNANHOVHIN-LFIBNONCSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.62, ALogP 8.3, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OCCCF)cccc2s1
InChIKey: MFAMOXYOFZHOGZ-NBVRZTHBSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 8.39, HBA 3, HBD 1, PSA 46.53, QED 0.27
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: ZJXVNNSMRGTDBI-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 300.22, ALogP 1.28, HBA 6, HBD 4, PSA 132.13, QED 0.53
Compound (SMILES): C/C(=C(/F)C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: XBEQADTVYAUNQN-HAHDFKILSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.35
Compound (SMILES): CCCCOc1c(-c2cccc3cc(/C(C)=C(\F)C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: AHLAAPXBKCKDHE-BWAHOGKJSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 8.31, HBA 3, HBD 1, PSA 59.67, QED 0.26
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)F)c2o1
InChIKey: BRUVNPAWSIQMDY-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.5, ALogP 7.48, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@H]1CC2
InChIKey: YWMQJPWBNVVTRC-FZMZJTMJSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)C(C)C)C(=O)O
InChIKey: PCFMKLVXKKAJSV-XSLAGTTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of [3H]FPP incorporation into human Ha-Ras by farnesyltransferase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.67, ALogP 0.43, HBA 7, HBD 6, PSA 150.62, QED 0.2
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CYPTUCSRAKRHJR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for inhibition of Trypsin
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.8
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity against RAR gamma receptor using [3H]ATRA as radioligand in CV-1 cells
Measurement: Ki > 9513 nM (pChEMBL 5.021999835968018)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: In vitro agonistic activity against RXR alpha in CV-1 cells
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P28705
Assay: Binding affinity against retinoic acid receptor gamma by [3H]ATRA displacement.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Compound was evaluated for the agonistic activity towards 5-hydroxytryptamine 4 receptor using the rat tunica muscularis mucosae (TMM) esophagus strip assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RHMXXJGYXNZAPX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 16870 nM (pChEMBL 4.769999980926514)
Descriptors: MW 270.24, ALogP 1.89, HBA 5, HBD 3, PSA 94.83, QED 0.58
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity against human Alpha-2C adrenergic receptor using [3H]rauwolscine as radioligand
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: ZDDVINUQFJEMFL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1D adrenergic receptor expressed in LTK cell
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Compound was tested in vitro for inhibition of tissue plasminogen activator
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 460.34
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q04750
Assay: Average concentration to cause 50% inhibition of topo 1 using the cleavable complex assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype-3a full length NS3 protease preincubated for 10 mins followed by Ac-DED(Edans)EEAbuj-[COO]ASK(Dabcyl)-NH2 addition in presence of co-factor 2K-NS4A by fluorescence assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PVSDNGWLTSTWIU-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was tested in vitro for its ability to inhibit serine protease chymotrypsin using suc-Ala-Ala-Pro-Phe-p-nitroanilide as substrate
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 411.91, ALogP 2.85, HBA 5, HBD 2, PSA 117, QED 0.28
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)c2o1
InChIKey: ONPFJJWQNMOTPL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity for Retinoic X receptor alpha in CV1 cells
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.37