lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCCCC2C1
InChIKey: XGBXESVSCSHHQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 506.09, ALogP 5.35, HBA 6, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2CCc1ccccc1
InChIKey: VIMSJHBPSQABPQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 (Multidrug resistance associated protein 1) expressed in COR.L23/R cell line in single-dose potentiation assay
Measurement: IC50 = 40.9 nM (pChEMBL 7.389999866485596)
Descriptors: MW 542.59, ALogP 5.38, HBA 7, HBD 0, PSA 80.33, QED 0.19
Compound (SMILES): CCCCN(CCC1CCCCC1)Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIKey: GAQHYZNOMLXSEA-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.8, ALogP 7.17, HBA 4, HBD 2, PSA 69.64, QED 0.25
Compound (SMILES): CCCC(C)C1(CC)C(=O)[N-]C(=S)NC1=O.[Na+]
InChIKey: AWLILQARPMWUHA-UHFFFAOYSA-M
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 242.34, ALogP 1.35, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): Cc1ccc(C(C)C)c(O)c1
InChIKey: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at TRPA1 (unknown origin) by calcium imaging assay
Measurement: EC50 = 86900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1ccc(C(C)C)cc1O
InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in dog ventricular myocytes
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 150.22, ALogP 2.82, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: NLZUEZXRPGMBCV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.36, ALogP 4.3, HBA 1, HBD 1, PSA 20.23, QED 0.69
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1
InChIKey: BBWMRBSEGFTSQC-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P0C869
Assay: Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.55, ALogP 5.93, HBA 5, HBD 1, PSA 82.06, QED 0.31
Compound (SMILES): NC(CCP(=O)(O)O)C(=O)O
InChIKey: DDOQBQRIEWHWBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Compound was tested for the inhibition of Metabotropic glutamate receptor 6
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 183.1, ALogP -1.03, HBA 3, HBD 4, PSA 120.85, QED 0.41
Compound (SMILES): NC(CCCP(=O)(O)O)C(=O)O
InChIKey: VOROEQBFPPIACJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 197.13, ALogP -0.64, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): COc1cc2nc(N(C)CCSSCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC
InChIKey: NZGMDZHAJYWRGD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity at human cloned Alpha-1D adrenergic receptor in chinese hamster ovary cells by [3H]prazosin displacement.
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 477.61, ALogP 3.41, HBA 10, HBD 1, PSA 106.95, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccccc2)cc1
InChIKey: ZFFYQVIHYPYXPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 349.36, ALogP 3.12, HBA 4, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCc2ccccc21
InChIKey: JNRAEZULKWNOQO-NTCAYCPXSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 234.3, ALogP 3.9, HBA 1, HBD 0, PSA 17.07, QED 0.68
Compound (SMILES): CN(C)c1ccc(/C=C2\Cc3ccccc3C2=O)cc1
InChIKey: YCKZAOPKIOWTEH-RVDMUPIBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from adenosine A1 receptor in rat brain membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.34, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: PYZRQGJRPPTADH-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human recombinant Nav1.2 channel expressed in HEK293 cells by whole cell voltage clamp technique
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1
InChIKey: MQPLMBSDWYIIID-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 54954.09 nM (pChEMBL 4.260000228881836)
Descriptors: MW 367.35, ALogP 3.21, HBA 4, HBD 1, PSA 77.98, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: RDVMVFHKIXFZDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 by enzyme immunoassay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 439.92, ALogP 4.52, HBA 5, HBD 1, PSA 87.21, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(COCc3ccccc3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PGNOVUUBOKHCPT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.95, ALogP 4.56, HBA 5, HBD 1, PSA 87.21, QED 0.44
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1
InChIKey: SWLWPNCYNMXQOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.39, ALogP 3.14, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: SISYXDKWQNMXTA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.37, ALogP 3, HBA 5, HBD 1, PSA 101.77, QED 0.76
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: SMANXXCATUTDDT-QPJJXVBHSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of calcium channel Cav2.2 in IMR32 cells
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)cc(Br)c2ccccc12
InChIKey: MCSZDZVTMAGPMA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: GNHBZJKRUQINTM-NTPKDUSHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinities against delta 2 opioid receptor of rat brain using [3H]Ile5,6-deltorphin II as radioligand.
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 810.95, ALogP -0.49, HBA 10, HBD 10, PSA 301.24, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: DVNKXAKWCCJBOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of recombinant CYP2C9 by fluorescence inhibition assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 435.35, ALogP 4.22, HBA 4, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): COc1c(Cl)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: ATGNWRJVESLUOP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 448.28, ALogP 4.44, HBA 5, HBD 1, PSA 87.21, QED 0.63
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: AQJASLQQCCUDQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 430.84, ALogP 3.9, HBA 5, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2Cl)cc1
InChIKey: COJVSUCMGPNJHG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 401.8, ALogP 3.86, HBA 4, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): Cc1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1
InChIKey: MPVPOTMPKLOUHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.38, ALogP 3.51, HBA 4, HBD 1, PSA 77.98, QED 0.75
Compound (SMILES): CNC1(c2ccccc2Cl)CCCCC1=O
InChIKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 237.73, ALogP 2.9, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIKey: PQUGCKBLVKJMNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 by microplate reader
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 352.74, ALogP 5.22, HBA 3, HBD 0, PSA 27.05, QED 0.65
Compound (SMILES): Cn1cncc1C(NN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: DJYOAYPWIWACRH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.54, ALogP 4.72, HBA 6, HBD 1, PSA 80.67, QED 0.48
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: KYGZCKSPAKDVKC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.23, ALogP 1.45, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccn2)cc1
InChIKey: YKAPJCGZRGXSIP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)c(Cl)c2)CC1
InChIKey: JQDSCDOLMRCKLS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 491.98, ALogP 5.36, HBA 5, HBD 0, PSA 85.71, QED 0.38
Compound (SMILES): Nc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: WZUHLHPTPRMFIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 314.37, ALogP 1.77, HBA 5, HBD 2, PSA 104, QED 0.77
Compound (SMILES): Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: FTALBRSUTCGOEG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.2, ALogP 2.78, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): COc1c(F)cc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: SECMOZDHIHOGTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 415.37, ALogP 3.41, HBA 5, HBD 1, PSA 87.21, QED 0.65
Compound (SMILES): N[C@H](CC(=O)O)C(=O)O
InChIKey: CKLJMWTZIZZHCS-UWTATZPHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 133.1, ALogP -1.13, HBA 3, HBD 3, PSA 100.62, QED 0.45
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)CCc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KUHZXPPLZCMGNF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 471.56, ALogP 5.1, HBA 5, HBD 0, PSA 85.71, QED 0.39
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-UZBSEBFBSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): CNc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: GEHUNGKNSFDUNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 396.39, ALogP 3.25, HBA 5, HBD 2, PSA 90.01, QED 0.71
Compound (SMILES): Cn1cncc1C(O)(CN1CCC(C#N)=C(c2cccc3ccccc23)C1)c1ccc(C#N)cc1
InChIKey: ROYSOBXGDVHDTQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: In vitro inhibition of geranylgeranyltransferase-1
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 459.55, ALogP 4.36, HBA 6, HBD 1, PSA 88.87, QED 0.48
Compound (SMILES): COC1=C(C#N)CCN(C(=O)Cc2cncn2Cc2ccc(C#N)c(-c3cccc4ccccc34)c2)C1
InChIKey: NAUDEXJEXLGXTN-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 487.56, ALogP 4.82, HBA 6, HBD 0, PSA 94.94, QED 0.39
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F
InChIKey: WAZQAZKAZLXFMK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration required to block recombinant human prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 397.38, ALogP 3.27, HBA 5, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: STNFHIJXLGRFLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 413.83, ALogP 3.79, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: JSCDEHDFQMRWGN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: DRCFAJOBBUQTRU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 486.58, ALogP 5.25, HBA 5, HBD 0, PSA 88.95, QED 0.39
Compound (SMILES): Cn1cncc1CN(Cc1ccc(C#N)c(Br)c1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: XCKIUXVZLPDAPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 1 nM (pChEMBL 9)
Descriptors: MW 565.48, ALogP 6.01, HBA 5, HBD 0, PSA 88.95, QED 0.3
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Cl)c2ccccc12
InChIKey: ARZYDJJAHRASCM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 423.94, ALogP 4.05, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@@H]2C1
InChIKey: DVALOPXWVWHIHY-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: CUJAYBPDKMIWOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 411.4, ALogP 3.52, HBA 5, HBD 1, PSA 87.21, QED 0.71
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: COCBRLNWXSGWJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was evaluated for effective concentration required for stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.4, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: KXPIURLUHSBSHE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 457.54, ALogP 4.71, HBA 5, HBD 0, PSA 85.71, QED 0.43
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3C)CC2)cc(Br)c2ccccc12
InChIKey: KQOHKQXMRPXPAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 496.45, ALogP 4.78, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(C)c3)CC2)cc(Br)c2ccccc12
InChIKey: ILVSPFZMTPGFNW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc12
InChIKey: ZIVBQUNYSGOUKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.42, ALogP 4.47, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): CC(C)(C)c1snc(O)c1C[C@H](N)C(=O)O
InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 3 (GluR4o)
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.32, ALogP 1.1, HBA 5, HBD 3, PSA 96.44, QED 0.74
Compound (SMILES): N[C@@H](CC1=CCCCc2onc(O)c21)C(=O)O
InChIKey: HJEPOXZLPHUVFE-ZETCQYMHSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Electrophysiological data on Xenopus oocytes, expressing homomeric Ionotropic glutamate receptor AMPA 4 (GluR4o)
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 238.24, ALogP 0.9, HBA 5, HBD 3, PSA 109.58, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN(C)CC1
InChIKey: ZINLARKOVIPOJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its binding affinity against human cloned 5-hydroxytryptamine 1D receptor in CHO cells using [3H]5-HT
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 466.03, ALogP 4.42, HBA 6, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCN2CCC[C@H]2C1
InChIKey: DVALOPXWVWHIHY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: The compound was tested for the binding affinity towards human cloned 5-hydroxytryptamine 1D receptor in CHO cells, using [3H]5-HT as radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 492.07, ALogP 4.96, HBA 6, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N#CC1=C(c2cccc3ccccc23)CN(C(=O)Cc2cncn2Cc2ccc(Cl)cc2)CC1
InChIKey: JHULRWOTZPYWRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras oncogene-transformed BALB/c 3T3 cells (EJ3 cells)
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 466.97, ALogP 5.49, HBA 4, HBD 0, PSA 61.92, QED 0.39
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QVLCAQOXXBVBFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.35, ALogP 3.03, HBA 5, HBD 1, PSA 91.12, QED 0.78
Compound (SMILES): CCc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: UEMFMDKLHCIEME-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 429.85, ALogP 4.42, HBA 4, HBD 1, PSA 77.98, QED 0.67
Compound (SMILES): Cc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccc(Cl)cc1
InChIKey: OBKZBCUTXVLFQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 415.82, ALogP 4.17, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): Cn1cncc1C[C@@H](NCc1ccc(C#N)cc1)C(=O)N1CCC(C#N)=C(c2cccc3ccccc23)C1
InChIKey: ADDOXKIOPBTSEG-SSEXGKCCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras farnesylation in Human Ha-Ras-transformed BALB/c 3T3 cells
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.61, ALogP 4.36, HBA 6, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1.O=C(O)C(F)(F)F
InChIKey: QFYJREBHHIAAGF-DKTLSSGOSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory concentration against plasmin.
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 661.76, ALogP 3.18, HBA 7, HBD 5, PSA 194.8, QED 0.05
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DGBHRXLUVJFCMS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.38, ALogP 2.5, HBA 4, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): NC(C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Compound was evaluated for agonistic activity against mGluR1 alpha metabotropic receptor subtype in rat cortical slice model
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: QWZJQZBFJWDVON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@@]12CC[C@]3(O)CO
InChIKey: NOFOAYPPHIUXJR-APNQCZIXSA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.49, ALogP 2.09, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)cc(Br)c2ccccc12
InChIKey: OSSGYBFCUFQSTI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Stimulation of mitogenesis in Dopamine receptor D3 transfected CHO p-5 cells
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 502.84, ALogP 4.82, HBA 4, HBD 1, PSA 44.81, QED 0.53
Compound (SMILES): CCOc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: NIWKHEZQCOEGDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 482.42, ALogP 4.55, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccnc2)cc1
InChIKey: VFPHVBJYKBFMQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.34, ALogP 2.6, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)c2cncnc2)cc1
InChIKey: FOQIAMHLCXUKND-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 315.2, ALogP 4.96, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: NUNBRHVOPFWRRG-LJXGPVSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]- DPDPE from delta opioid receptor in rat brain membrane
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 782.9, ALogP -1.27, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-JQESVBDTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: binding affinities against delta opioid receptor of rat brain using [3H]DAMGO as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): O=C1/C(=C/c2ccccc2)Cc2ccccc21
InChIKey: ITHXOKQJEXLMKO-GXDHUFHOSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF tautomerase activity
Measurement: IC50 = 82800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 220.27, ALogP 3.51, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@]1(N)CCc2cc(O)ccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: CGXNXLAZEVZEJK-VFGMNGPMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: binding affinities against delta opioid receptor of rat brain using [3H]DAMGO as radioligand.
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccccc2Cl)O[C@@H]1c1ccccc1O
InChIKey: WHUIENZXNGAHQI-GKZDNZBASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 402.87, ALogP 5.26, HBA 4, HBD 2, PSA 75.99, QED 0.62
Compound (SMILES): Cc1cccc(C)c1N1C(=O)c2ccc(N)cc2C1=O
InChIKey: URALYBWTMWGVCV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against Dipeptidylpeptidase IV (DPP IV) in human acute lymphoblastic leukemia MOLT-4 cell line
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 266.3, ALogP 2.69, HBA 3, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: LVACOVVOTCZAIW-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R at 50% maximum cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 770.9, ALogP -0.69, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): Cc1nc2nc(N)nc(N)c2nc1C
InChIKey: NBGMCAGDMQPEBF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant for Phe31-dihydrofolate reductase (DHFR)-NADPH-Compound complex
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 190.21, ALogP 0.2, HBA 6, HBD 2, PSA 103.6, QED 0.61
Compound (SMILES): COc1c(C(F)(F)F)nn(-c2ccc(S(N)(=O)=O)cc2)c1-c1ccccc1
InChIKey: QDCUOCIUFBRJEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: NAWWYLUQZOLWBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1
InChIKey: TTZNQDOUNXBMJV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2F)cc1
InChIKey: IEZXKXSCRRMNQK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCc2ccccc21
InChIKey: WEBULUVFDZSBFP-SDNWHVSQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CCc2ccccc21
InChIKey: AWXLDILHUGGCBX-GXDHUFHOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.3, ALogP 3.81, HBA 3, HBD 0, PSA 60.21, QED 0.48
Compound (SMILES): COc1cccc(/C=C2\CCc3ccccc3C2=O)c1
InChIKey: BFLYDBJQMZPJGI-RVDMUPIBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.32, ALogP 3.91, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@H]12
InChIKey: KTBSRSVHEOTHLD-DZGCQCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC(N)=O)CCc2c(cccc2N(C)C)C1
InChIKey: LSYZHBPXGYVTPN-PMLIRHLVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity against human melanocortin receptor hMC1R at 50% maximum cAMP accumulation
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 864.06, ALogP 1.36, HBA 8, HBD 9, PSA 272.02, QED 0.03
Compound (SMILES): COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
InChIKey: JQSAYKKFZOSZGJ-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 468.54, ALogP 4.9, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CN(C)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: QSKAZCNCPOMALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.42, ALogP 3.27, HBA 5, HBD 1, PSA 81.22, QED 0.72
Compound (SMILES): CSc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QONAWCBVRKXWKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.45, ALogP 3.93, HBA 5, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(Cl)c2-c2ccc(Cl)cc2)cc1
InChIKey: XRHRZRHLXNWUTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.24, ALogP 4.51, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): N#Cc1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: RWFQVGQYGYLUOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.25, ALogP 3.37, HBA 5, HBD 1, PSA 101.77, QED 0.74
Compound (SMILES): CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
InChIKey: RQTOOFIXOKYGAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.35, ALogP 2.48, HBA 6, HBD 2, PSA 126.81, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: PPJJDRHEENWOPI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.38, ALogP 3.21, HBA 5, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YLMZYVZMVKJGOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.35, ALogP 3.11, HBA 6, HBD 1, PSA 121.12, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: QMNFFXRFOJIOKZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase in rat liver.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CCc1nc(N)nc(N)c1-c1cccc(OC)c1
InChIKey: BCMQURZZONLYKB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against recombinant wild type (WT) Plasmodium falciparum DHFR-TS
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 244.3, ALogP 1.88, HBA 5, HBD 2, PSA 87.05, QED 0.86
Compound (SMILES): CN1C(=O)CC[C@@H]2c3ccc(Cl)cc3CC[C@@H]21
InChIKey: WQBIOEFDDDEARX-OLZOCXBDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 249.74, ALogP 2.99, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): NC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(Cl)cc2)c1Cl
InChIKey: NMOJAXQDSULNMZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 411.27, ALogP 2.59, HBA 5, HBD 2, PSA 121.07, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)s2)cc1
InChIKey: BKFJGWJMNRLCOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 407.83, ALogP 3.92, HBA 5, HBD 1, PSA 77.98, QED 0.71
Compound (SMILES): C[n+]1ccccc1/C=N/O.[Cl-]
InChIKey: HIGSLXSBYYMVKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of O-ethylsarin-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 137.16, ALogP 0.32, HBA 2, HBD 1, PSA 36.47, QED 0.26
Compound (SMILES): CN1C(=O)CC[C@]2(C)c3ccc(Cl)cc3CC[C@@H]12
InChIKey: KTBSRSVHEOTHLD-UKRRQHHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 263.77, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): N#Cc1cc(-c2ccc(F)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIKey: UUGSJYRNELHGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 2.2, HBA 5, HBD 1, PSA 101.77, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: LSPANGZZENHZNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor tyrosine kinase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): CNCC(O)c1ccc(O)c2nc(O)sc12
InChIKey: AWWPNKWNJLNEKN-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was tested for its binding affinity to human Beta-1 adrenergic receptor by using the radioligand [3H]CGP-12177
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 240.28, ALogP 0.96, HBA 6, HBD 4, PSA 85.61, QED 0.64
Compound (SMILES): CCC(C)C(NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIKey: IEVZTPJUFMSHHO-UOBIKFCOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibitory activity against endopeptidase 24.15
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.52, ALogP 1.5, HBA 5, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: RAZKAAYRLZXGBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 on Sf9 cells by [125I]IABN displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 537.29, ALogP 5.47, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cc(Br)c3ccccc3c2OC)CC1
InChIKey: SQMUNKWOFRBGIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 498.42, ALogP 4.17, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Inhibition of HRV Protease 3CP (serotype 14).
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 381.35, ALogP 4.68, HBA 6, HBD 0, PSA 74.18, QED 0.58
Compound (SMILES): O[C@@H]1c2cc(OCc3ccc4ccccc4n3)ccc2OC[C@@H]1Cc1cccnc1
InChIKey: HEVNATFMGRLJPZ-DFBJGRDBSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro inhibitory activity against human neutrophil leukotriene B4 (LTB4)
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.46, ALogP 4.49, HBA 5, HBD 1, PSA 64.47, QED 0.54
Compound (SMILES): CCCN(c1ccncc1)n1ccc2ccccc21
InChIKey: OTPPJICEBWOCKD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibitory activity against [3H]pirenzepine binding to muscarinic M1 receptor in rat cortex
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 251.33, ALogP 3.72, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OC(=O)c5ccccc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: UYIFTLBWAOGQBI-BZDYCCQFSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 376.5, ALogP 5.12, HBA 3, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): O=C(O)c1cccc(C[C@@H]2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3[C@@H]2O)c1
InChIKey: RYSLZFOZDSIPHK-VOIUYBSRSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Antagonism of Cysteinyl leukotriene receptor 1 from guinea pig lung membranes
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.5, ALogP 5, HBA 6, HBD 2, PSA 88.88, QED 0.42