lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCc1cn(C(=O)c2ccccc2)c2ccc(O)cc12
InChIKey: UJELDYRUBKQNKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.38, ALogP 3.14, HBA 4, HBD 1, PSA 45.47, QED 0.81
Compound (SMILES): OC(c1ccccc1)(c1ccccc1)C1CCNCC1
InChIKey: ZMISODWVFHHWNR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.37, ALogP 2.92, HBA 2, HBD 2, PSA 32.26, QED 0.9
Compound (SMILES): CN(C)CCc1cccc2c1cc(C(=O)c1ccccc1)n2S(=O)(=O)c1ccccc1
InChIKey: PBBGIYKMAVNTAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-hydroxytryptamine 2 receptor of rat cortical membrane using [3H]DOB radioligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.55, ALogP 4.21, HBA 5, HBD 0, PSA 59.38, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc3c4c(cccc42)[C@H](O)[C@@H](N(C)C)C3)cc1
InChIKey: OVDROBGSEQOKQB-ICSRJNTNSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35364
Assay: Binding affinity against 5-hydroxytryptamine 5A receptor in HEK 293 cells was determined using [3H]LSD as radioligand
Measurement: Ki > 6400 nM (pChEMBL 5.193999767303467)
Descriptors: MW 370.47, ALogP 2.71, HBA 5, HBD 1, PSA 62.54, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
InChIKey: FGPJTMCJNPRZGF-JXMROGBWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): CCOC(=O)c1c(N)sc2c1CCCC2
InChIKey: CDYVTVLXEWMCHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 225.31, ALogP 2.39, HBA 4, HBD 1, PSA 52.32, QED 0.79
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: YQHMWTPYORBCMF-ZZXKWVIFSA-N
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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1O
InChIKey: PSYVAIWGYVDYHN-FNORWQNLSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2cccc(F)c2)cc1
InChIKey: LPYYOHCTDGHYSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of radiolabeled FK33-824 from mu opioid receptor expressed in HEK293 cell membranes
Measurement: IC50 > 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 366.48, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCC=NN2C(=O)[C@H]2CCC=NN2C1=O
InChIKey: IFHSSGUGRIXWQU-NSTWBPGMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 738.89, ALogP 2.27, HBA 8, HBD 2, PSA 164.16, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O
InChIKey: AYMYWHCQALZEGT-ORCRQEGFSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 272.26, ALogP 2.41, HBA 5, HBD 4, PSA 97.99, QED 0.39
Compound (SMILES): O=C(O)COc1cccc(-c2ocnc2-c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.44, ALogP 5.79, HBA 6, HBD 1, PSA 98.59, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O
InChIKey: DXDRHHKMWQZJHT-FPYGCLRLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 256.26, ALogP 2.7, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-CTNGQTDRSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using HT-497 as substrate preincubated with compound followed by substrate addition and measured after 30 mins in the presence of ATP by ELISA analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZIAICQQANCNQNU-JLHYYAGUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.52, ALogP 3.57, HBA 4, HBD 1, PSA 44.81, QED 0.51
Compound (SMILES): O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 327.4, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CNCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: XPKURONBKQLLCO-NNEDNOOKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Compound was evaluated for OT receptor affinity by displacement of [3H]OT from binding sites in uterine tissue taken from nonlabor pregnant women
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 780.97, ALogP 1.98, HBA 7, HBD 4, PSA 167.26, QED 0.3
Compound (SMILES): O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-HXUWFJFHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method
Measurement: Ki = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: WNZBBTJFOIOEMP-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum by scintillation counting method
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 377.89, ALogP 4.28, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: QHUWIYRYNYUDLJ-CDTCBKJLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y5R expressed in HEK293 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 2221.6
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLRFYTGANQZOBS-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): O[C@H](CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIKey: ZXUYYZPJUGQHLQ-QGZVFWFLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to haloperidol-sensitive sigma binding site in whole guinea pig brain
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.4, ALogP 2.39, HBA 5, HBD 1, PSA 52.49, QED 0.87
Compound (SMILES): CCCCCSc1nsnc1OC1CN2CCC1CC2
InChIKey: SNXKDZFMTKWNNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 313.49, ALogP 3.29, HBA 6, HBD 0, PSA 38.25, QED 0.57
Compound (SMILES): Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(-c3ccncc3)cc21
InChIKey: XOVPCPRZRHQFBI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.4, ALogP 3.17, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): CCCSc1nsnc1OC1CN2CCC1C2
InChIKey: LEVQETFXKSZNCR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration required for stimulation of phosphoinositol (PI) hydrolysis in the A9 L cell line transfected with the Muscarinic acetylcholine receptor M1.
Measurement: EC50 = 161.7 nM (pChEMBL 6.789999961853027)
Descriptors: MW 271.41, ALogP 2.12, HBA 6, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN=C3C
InChIKey: HMBHRMFLDKKSCT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIKey: JHBWYQRKOUBPCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIKey: ZVLOPMNVFLSSAA-XEPQRQSNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)C(C)C)C(N)=O
InChIKey: HEAUFJZALFKPBA-JPQUDPSNSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was evaluated for its ability to displace [3H]NKB binding in hNK3 receptors expressed in CHO cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1133.34
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: HNHFGJRWYYEILT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for 50% Inhibition of activity against Protein Tyrosine Phosphatases 1B
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 434.4, ALogP 3.38, HBA 6, HBD 2, PSA 127.2, QED 0.37
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)CCC3CCNCC3)ccc2C1=O
InChIKey: YALRFBCGKJZLOS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 358.44, ALogP 2.62, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=C(O)CC1CCc2cc(NCCCC3CCNCC3)ccc2C1=O
InChIKey: DAQBLWLWKZQNDS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.46, ALogP 3.1, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)cn1
InChIKey: FHHKNJSJONAARK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 366.38, ALogP 1.84, HBA 5, HBD 4, PSA 146.23, QED 0.47
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)s1
InChIKey: GCRYUAABOLZAQH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 371.42, ALogP 2.5, HBA 5, HBD 4, PSA 133.34, QED 0.47
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)OCC3CCNCC3)ccc2C1=O
InChIKey: PJXBRJQEOCEKEL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.41, ALogP 2.45, HBA 5, HBD 3, PSA 104.73, QED 0.74
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)/C=C/C3CCNCC3)ccc2C1=O
InChIKey: FNHRZNMQPPDBFU-LZCJLJQNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 356.42, ALogP 2.4, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): O=C(O)CC1CCc2cc(NC(=O)COC3CCNCC3)ccc2C1=O
InChIKey: SZQHZHIPCJVCTP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 360.41, ALogP 1.61, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(F)c1
InChIKey: XNQTZNPDLAFJJK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.38, ALogP 2.58, HBA 4, HBD 4, PSA 133.34, QED 0.47
Compound (SMILES): N=C(N)c1cc(F)c(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(F)c1
InChIKey: BNFSEAYFTNCGLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.37, ALogP 2.72, HBA 4, HBD 4, PSA 133.34, QED 0.45
Compound (SMILES): Cc1ncccc1OC[C@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]cytisine in rat brain
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(C(F)(F)F)c1
InChIKey: YDTUZWIQLFLWAK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 433.39, ALogP 3.46, HBA 4, HBD 4, PSA 133.34, QED 0.42
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)c(Cl)c1
InChIKey: CZEAWFMLBALEFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human GPIIb-IIIa in ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 399.83, ALogP 3.1, HBA 4, HBD 4, PSA 133.34, QED 0.45
Compound (SMILES): CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1
InChIKey: NDUNPMAPBHPTHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus expression system using GST-pRb (776 to 928 residues) as substrate measured after 45 mins in presence of [gamma33P]-ATP by liquid scintillation counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.46, ALogP 3.56, HBA 7, HBD 1, PSA 80.91, QED 0.65
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 240 mins by liquid scintillation counting method
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1
InChIKey: YRVIKLBSVVNSHF-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR extracted from HEK293 cell membrane assessed as dissociation constant incubated for 60 to 120 mins by liquid scintillation counting method
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 192.26, ALogP 1.52, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CCCc1cc2c(cc1O)C(C)(C)C(CCc1ccc(SC)cc1)O2
InChIKey: KLWDLCJHGGIUGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.53, ALogP 5.74, HBA 3, HBD 1, PSA 29.46, QED 0.67
Compound (SMILES): CCCc1cc2c(cc1O)C(C)(C)C(CCSc1ccccn1)O2
InChIKey: OEUSJQAZAIGXDJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 343.49, ALogP 4.96, HBA 4, HBD 1, PSA 42.35, QED 0.75
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CCl)nc2ccccc2c1-c1ccccc1
InChIKey: SGMZMUYLZYFEAL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 522.88, ALogP 7.61, HBA 2, HBD 1, PSA 41.99, QED 0.22
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: JNAHSSCHKKAPHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: XSBJYXLVQYKJTL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3coc(C#N)c3)cc21
InChIKey: OEVOYVHAFYXKNX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 284.34, ALogP 4, HBA 4, HBD 1, PSA 58.52, QED 0.81
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: UCEMKOZZXFXATD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: WBCLDSQCYODIIE-FYXKBQMPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Binding affinity for human 5 alpha reductase 1 isozyme
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 562.98, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CC1(C)c2cc(O)c(CCCOc3ccccc3)cc2OC1CCc1ccccc1
InChIKey: KLDYTBQCBXQCSW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for its inhibitory activity against arachidonic acid in rat 5-lipoxygenase.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.53, ALogP 6.08, HBA 3, HBD 1, PSA 38.69, QED 0.46
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(CBr)nc2ccccc2c1-c1ccccc1
InChIKey: HGLYAHAZJGCWKJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 581.35, ALogP 8.11, HBA 2, HBD 0, PSA 33.2, QED 0.18
Compound (SMILES): O=C(Cc1ccc(OCCN2CCOCC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KZFFKTOTKBALES-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 577.6, ALogP 4.03, HBA 7, HBD 0, PSA 80.78, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: UHFICAKXFHFOCN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to retinoic acid receptor alpha using [3H]CD 367 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(CCNCC2CCc3ccccc3C2)cc1
InChIKey: NJWKVUCAVMYELV-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.43, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OMTBQCJYPXKIRM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 488.43, ALogP 7.18, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@]4(C)C3CC[C@@]21C)C(C)C
InChIKey: JDAULUKGZUDSNK-RCFJZYRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase was determined in human prostatic tissue expressed as apparent inhibition constant; Range is 7-18
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 427.63, ALogP 5.83, HBA 2, HBD 1, PSA 57.61, QED 0.61
Compound (SMILES): CCC(CO)NCCNC(CC)CO
InChIKey: AEUTYOVWOVBAKS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3OC(C)C)C2)NC1=O
InChIKey: MHGCZCWXBCVLRE-IHLVYIGJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1047.27
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Ability to displace [3H]oxytocin from human OT receptor (hOT)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3ccc(C#N)o3)cc21
InChIKey: NUQMIQUEODQESK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration on alkaline phosphatase activity in human T47D breast carcinoma cell line.
Measurement: EC50 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 284.34, ALogP 4, HBA 4, HBD 1, PSA 58.52, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)c2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: GUKYQGILZRXNTA-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 4.16, HBA 3, HBD 1, PSA 71.44, QED 0.71
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DRDSSIFDXYDAAO-YMYWZCFKSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity on 3 beta-hydroxysteroid dehydrogenase
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 400.61, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(C#N)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: AYVYBHVPLAEZTM-JZZFDEGESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human 5-alpha reductase 2 (transfected SW-13 cells)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 396.58, ALogP 4.94, HBA 3, HBD 1, PSA 69.96, QED 0.68
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(CN2C(=O)c3ccccc3C2=O)nc2ccccc2c1-c1ccccc1
InChIKey: TZBLHTJIWAJSOK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 633.55, ALogP 7.67, HBA 4, HBD 1, PSA 79.37, QED 0.15
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-GXTWGEPZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ILWNLFNLQHLIQK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Binding affinity for human oxytocin receptor
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 533.55, ALogP 4.15, HBA 6, HBD 0, PSA 71.55, QED 0.56
Compound (SMILES): Cc1cc2c(cc1-c1cccc(-c3ccc(C(=O)O)cc3)n1)C(C)(C)CCC2(C)C
InChIKey: ACSZYKRTELLCHB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.53, ALogP 6.77, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-VPQTXNHLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1C(=O)CC[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4C(=O)N(C(=O)NC(C)(C)C)C(C)(C)C)C3CCC12
InChIKey: UBWAAARDUZVCHZ-SEJIQROMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory concentration on human prostatic 5-alpha reductase 2 isozyme
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.73, ALogP 5.6, HBA 3, HBD 1, PSA 69.72, QED 0.52
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3cc(Br)ccc3C2)NC1=O
InChIKey: LWTUWNAJVHLWIN-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1068.09
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Br)cccc3C2)NC1=O
InChIKey: JQBRDWNKUJOZOW-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1068.09
Compound (SMILES): CN1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: NKSLZFJLSABSEY-NSCUHMNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 548.56, ALogP 4.08, HBA 6, HBD 4, PSA 140.18, QED 0.26
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
InChIKey: DROPCIKBXHBPQC-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 592.57, ALogP 3.53, HBA 7, HBD 5, PSA 177.48, QED 0.18
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: CKMZSMXCKBCJMY-NSCUHMNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 576.57, ALogP 4, HBA 6, HBD 4, PSA 157.25, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIKey: CGRPEMVYTZGPEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C(C)C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: WEDXGJRTVPRDEG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 527.63, ALogP 5.39, HBA 7, HBD 3, PSA 147.15, QED 0.13
Compound (SMILES): CCc1nc2c(N(C)C)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: YKLCRAZHXKMIBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory potency against Coagulation factor Xa
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 511.67, ALogP 4.99, HBA 6, HBD 3, PSA 107.25, QED 0.24
Compound (SMILES): CCCCc1ccc(C2C(=O)c3ccccc3C2=O)cc1
InChIKey: QHCFXRAXJVRHEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 278.35, ALogP 4.19, HBA 2, HBD 0, PSA 34.14, QED 0.79
Compound (SMILES): NC(=O)C1=CN(Cc2ccccc2)C=CC1
InChIKey: CMNUYDSETOTBDE-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 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.27, ALogP 1.78, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
InChIKey: JXZZEXZZKAWDSP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: MVCLSAMNMAWXFQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant against recombinant human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SWIHGAFGYUTAOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: WPCUQWCGLJALCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.49, ALogP 4.55, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KIWKXIDEBINNAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.35, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXKCARPNNJLDND-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells using [125I]- SP radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 618.69
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHOVCAXRUUWNJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 400.86, ALogP 2.95, HBA 5, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HBCGELQJRSFUJZ-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21
InChIKey: RDZLKLMLMNESPG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor alpha
Measurement: AC50 = 1 nM (pChEMBL 9)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC(C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: UTFHAGDGYYWINF-ZZAPORBBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against prostaglandin G/H synthase 1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SZTNZABXFFPBMM-PKUSAGTQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was tested on human Alpha-1A adrenergic receptor
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): CC(C)[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-SKEKJXQUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration was tested on Cytochrome P450 19A1 in human placental microsomes 20 (microg) of protein incubated for 20 min
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: FWSZQMLRAZLIOL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity was tested on CEC-pretreated rat hippocampus Alpha-1A adrenergic receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 497.6, ALogP 4.33, HBA 6, HBD 1, PSA 75.02, QED 0.41
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cccc2ccccc12
InChIKey: XOIXQAQAVFEYCG-GNUMUXHOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIKey: DIZVEEIWWJAIEW-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.49, ALogP 4.42, HBA 7, HBD 1, PSA 83.3, QED 0.53
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: KLNRNRKDOKSJSW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: In vitro inhibitory activity of the compound against rat microsomal 2,3-Oxidosqualene lanosterol cyclase (OSC)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.43, ALogP 4.8, HBA 3, HBD 0, PSA 41.9, QED 0.72
Compound (SMILES): Oc1ccc(Cn2ccnc2S)nc1
InChIKey: FNXSXZRJUPWCFV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value ranges from 21-35
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 207.26, ALogP 1.32, HBA 5, HBD 2, PSA 50.94, QED 0.73
Compound (SMILES): COc1cccc2c1[C@@H]1CCN(CCc3ccccc3)[C@H]1CC2
InChIKey: PPFLJANGUQOHFJ-MOPGFXCFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.44, ALogP 4.04, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-JSGCOSHPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCc1ccc(C2C(=O)CCCCCC2=O)cc1
InChIKey: QURFIUQBKSQSSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.39, ALogP 4.22, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=C1CCCCC(=O)C1c1ccc2c(c1)OCO2
InChIKey: XHGQHGZRCHXXGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase activity in RBL-1 cells.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.26, ALogP 2.21, HBA 4, HBD 0, PSA 52.6, QED 0.56