lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(CC)=C3)n(Cc2ccccc2)c1=O
InChIKey: VRCZHWKFFVQSEO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as blockade of Cl-IB-MECA-mediated inhibition of forskolin-stimulated [3H]cAMP accumulation by scintillation counter
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 350.42, ALogP 2.63, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1a receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=S(=O)(F)Cc1ccccc1
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using D-DY-FRET as substrate after 30 mins by HPLC analysis
Measurement: IC50 = 19230 nM (pChEMBL 4.71999979019165)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIKey: AJAOWKDQDBTLKO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 14460 nM (pChEMBL 4.840000152587891)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonism of human S1P-1 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WHWPVAADIVXXOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.9, ALogP 5.97, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: QCWCXCPPQKWURU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine D2 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.5, ALogP 1.95, HBA 6, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): O=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXKONPRDDOBL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 388.85, ALogP 4.73, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: FHIQLPQRFYGADP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: IUZYEVSRBUMFHK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 458.86, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2D6 dissolved in acetonitrile/methanol
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1
InChIKey: SMCRKNZAMTWIDL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 458.86, ALogP 5.62, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): O=C(c1ccco1)C(O)c1ccco1
InChIKey: MIJRFWVFNKQQDK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase (hCE1) expressed in Sf21 cells using 3 mM o-NPA
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 192.17, ALogP 1.79, HBA 4, HBD 1, PSA 63.58, QED 0.75
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration (1.5 mM) against human CYP450 2D6 dissolved in acetonitrile/methanol
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 kinase in intact CSH12 cells
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): O=C1C(Nc2ccccc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GLDDBILAEOMQJI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.41, ALogP 4.08, HBA 3, HBD 1, PSA 49.41, QED 0.7
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: VBXDUSMRNQVJRO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 kinase in intact CSH12 cells; Range = 25-50 nM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.64, ALogP 5, HBA 4, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ccccc2Cl)CC1
InChIKey: AJURAEJVSNFUBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiperone binding to Dopamine D2 receptor from rat striatum
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FIAKHZXVLBNZLW-ZAEYVGPMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at MOR in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contractions
Measurement: IC50 = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 639.8, ALogP -0.76, HBA 8, HBD 9, PSA 267.06, QED 0.05
Compound (SMILES): CCCc1cc(SC(F)(F)F)ccc1OCCCOc1ccc2c(c1)CC(CC)(C(=O)O)O2
InChIKey: JYEWQWZFTYOTGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.54, ALogP 6.27, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): O=C(N[C@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)C1CC1)c1nc2ccccc2[nH]1
InChIKey: JHRSGCIIDRWHCD-UARRHKHWSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 525.68, ALogP 2.95, HBA 7, HBD 5, PSA 140.23, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: XDYCDXFDVOBDOO-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 kinase in intact CSH12 cells; Range = 25-50 nM
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.3, ALogP 4.88, HBA 5, HBD 2, PSA 70.15, QED 0.43
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WGTAXHBXOPSDFG-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.86, ALogP 5.5, HBA 5, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): c1ccc(CC[C@H]2CCC[C@@H](CCc3ccccc3)N2)cc1
InChIKey: FTHIJNIJEUKTEC-OYRHEFFESA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of [3H]dopamine uptake at VMAT2 in rat brain synaptic vesicle by liquid scintillation spectroscopy
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 293.45, ALogP 4.76, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QKQFLHYSVRUCLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPAR-alpha in Gal4 transactivation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.91, ALogP 6.1, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HHOJHFKKQUQMQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 449.47, ALogP 2.96, HBA 5, HBD 0, PSA 53.09, QED 0.38
Compound (SMILES): CN1[C@@H](CCc2ccccc2)CCC[C@@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-FGZHOGPDSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: QLSVPQAGJDLITE-HNNXBMFYSA-N
Target: Reduced folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P41440
Assay: Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assessed as antiproliferative activity measured as reduction in cell growth after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.44, ALogP 1.06, HBA 6, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: HLZMYWLMBBLASX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 384.44, ALogP 4.09, HBA 4, HBD 1, PSA 58.64, QED 0.65
Compound (SMILES): CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1
InChIKey: AMSSIFVGNFEEFU-IBGZPJMESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q8HYC3
Assay: Binding affinity for monkey urotensin-2 receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.41, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccccc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: RFTFWKNANMTQDF-AHKZPQOWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 4337 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.66, ALogP 2.97, HBA 5, HBD 2, PSA 89.95, QED 0.44
Compound (SMILES): CC(=O)NCc1ccccc1CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1
InChIKey: KFPQECFVMBROQX-HSZRJFAPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.53, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(CC(=O)N(C)[C@H](CN3CC[C@H](O)C3)c3ccccc3)cc2)cc1
InChIKey: DBMWKWBOQVTUTN-XTEPFMGCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibitory constant against human Opioid receptor delta 1 using [3H]diprenorphine as radio ligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 521.68, ALogP 3.28, HBA 5, HBD 2, PSA 89.95, QED 0.43
Compound (SMILES): CC1(c2ccc(O)cc2)C(=O)NC(=O)NC1=O
InChIKey: XTJZQNUILYKCRX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 234.21, ALogP 0.02, HBA 4, HBD 3, PSA 95.5, QED 0.6
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: INGVNDTUNOZHOP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 501.59, ALogP 2.71, HBA 7, HBD 2, PSA 103.87, QED 0.5
Compound (SMILES): CC1(c2ccc(OCc3ccccc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LAHYEFDNWASMJY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.34, ALogP 1.89, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): Cc1cc(F)ccc1COc1ccc(S(=O)(=O)N2C[C@H](O)CC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: LOMOBWUKCBVLNJ-XLIONFOSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human collagenase 3 preincubated with protein followed by addition of DNP-Pro-Cha-Gly-Cys(Me)-His-Ala-Lys(NMA)-NH2 as substrate measured every 5 mins for 1 hr by fluorescence analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 466.53, ALogP 2.37, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): O=C([O-])COc1cccc2c1CCC[C@H]2N1CCC[C@@H]1c1nc(-c2ccccc2)c(-c2ccccc2)o1.[Na+]
InChIKey: NRXVVCOCESTRSY-JUJAXGASSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 494.59, ALogP 6.69, HBA 5, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCOCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: BKBMJVASMYYCKO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 460.49, ALogP 2.02, HBA 7, HBD 2, PSA 109.86, QED 0.56
Compound (SMILES): COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: HEDBFMJRVBWWBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 400.85, ALogP 0.41, HBA 9, HBD 3, PSA 149.19, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(c5ccc([N+](=O)[O-])cc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CEGUOXMMRKISPK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 580.6, ALogP 3.41, HBA 9, HBD 2, PSA 147.01, QED 0.19
Compound (SMILES): CCCCS(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1
InChIKey: QYAKOPWJZZFMIO-LOSJGSFVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6 was determined using MAMC (7-methoxy-4-aminomethyl-coumarin) as substrate
Measurement: IC50 = 7888 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.67, ALogP 2.71, HBA 5, HBD 2, PSA 89.95, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QKXIBRKQCXPSEK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro binding affinity against matrix metalloprotease 9
Measurement: Ki > 2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 389.41, ALogP 2.75, HBA 5, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCCCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CPNHPERKWKQFHI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 458.52, ALogP 3.17, HBA 6, HBD 2, PSA 100.63, QED 0.57
Compound (SMILES): Cc1cc(COc2ccc(C3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HNINPFHHNYDBSH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 473.53, ALogP 1.93, HBA 7, HBD 2, PSA 103.87, QED 0.55
Compound (SMILES): CCCCCCN1CCN(C2(c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: CKPNTYRTTDOFLD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro binding affinity against matrix metalloprotease 13
Measurement: Ki > 5020 nM (pChEMBL 5.298999786376953)
Descriptors: MW 543.67, ALogP 3.88, HBA 7, HBD 2, PSA 103.87, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(NCC(=O)O)n2)cc1
InChIKey: YEHQXDOOSDRWKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 386.82, ALogP 0.32, HBA 8, HBD 4, PSA 160.19, QED 0.5
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: GKWBRFGCZAYVJV-XEZIGOATSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 932.14, ALogP -0.82, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
InChIKey: GUHPRPJDBZHYCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 3.17, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CCNC(=O)c1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1
InChIKey: HUNAOTXNHVALTN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.82, ALogP 3.57, HBA 5, HBD 4, PSA 107.47, QED 0.54
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F
InChIKey: KDKUVYLMPJIGKA-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Binding constant for MARK4 kinase domain
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 394.36, ALogP 1.22, HBA 8, HBD 3, PSA 145.99, QED 0.6
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
InChIKey: CUXFGPHBQAHDES-PQQNNWGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O
InChIKey: IHNVGECPERYALR-PQQNNWGCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 918.11, ALogP -1.26, HBA 10, HBD 9, PSA 326.63, QED 0.02
Compound (SMILES): C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIKey: SYTBZMRGLBWNTM-SNVBAGLBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.26, ALogP 3.68, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: GJRWWAJUJBKGQU-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCN=C(N)N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12
InChIKey: HXZUURPOFOTOOL-QGBCWPEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]NDP-MSH from mouse melanocortin receptor-5 expressed in 293 HEK cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 904.09, ALogP -1.26, HBA 10, HBD 10, PSA 335.42, QED 0.02
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: OIZVBIOZOWQPPG-KHMBKLQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity against Potassium channel HERG was determined
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 344.41, ALogP 3.49, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
InChIKey: BDUHCSBCVGXTJM-WUFINQPMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human GST-tagged Mdm2 expressed in Escherichia coli harboring integrated p53-Mmd2 protein assessed as blockade of enzyme-p53 interaction by ELISA assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 581.5, ALogP 5.89, HBA 5, HBD 1, PSA 83.47, QED 0.39
Compound (SMILES): O[C@H]1[C@H]2[C@H](O)CCCN2C[C@H]1O
InChIKey: FXUAIOOAOAVCGD-WCTZXXKLSA-N
Target: Alpha-1,2-mannosidase (BT_3990) (SINGLE PROTEIN), Bacteroides thetaiotaomicron
UniProt: Q8A0N1
Assay: Inhibition of Bacteroides thetaiotaomicron GH92 alpha-mannosidase 3990 assessed as reduction of mannose release using 4NP-mannopyranoside substrate
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 173.21, ALogP -1.45, HBA 4, HBD 3, PSA 63.93, QED 0.42
Compound (SMILES): OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
InChIKey: AAYPLLWGPJQWCC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 356.82, ALogP 3.12, HBA 7, HBD 3, PSA 95.85, QED 0.56
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCc1c[nH]c2ccc(O)cc12
InChIKey: QJDNHGXNNRLIGA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 462.68, ALogP 7.68, HBA 2, HBD 3, PSA 65.12, QED 0.17
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
InChIKey: LAMIXXKAWNLXOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human MM96L cells assessed as activation of histone H4 acetylation at Lys5, Lys8, Lys12 and Lys16 residues by Western blot analysis
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 312.37, ALogP 3.18, HBA 3, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): CC(C)Cc1ccc([C@H](C)C(=O)O)cc1
InChIKey: HEFNNWSXXWATRW-JTQLQIEISA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 206.28, ALogP 3.07, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CCSc1nsc(NC(=O)Nc2cccc(C(C)=O)c2)n1
InChIKey: SVHVIRBGQRDCIB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.42, ALogP 3.5, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): Cc1cccc2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)c12
InChIKey: IBXADCJSROAACD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 497.06, ALogP 5.97, HBA 6, HBD 1, PSA 63.3, QED 0.36
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(I)cc1
InChIKey: DJCVSFWGKYHMKH-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using SLLVY-AMC as substrate after 60 mins
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1
InChIKey: DXCUKNQANPLTEJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.68, ALogP 5.16, HBA 8, HBD 3, PSA 113.53, QED 0.28
Compound (SMILES): N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2cccnc2)n1
InChIKey: AVLYNJZZQYEFEA-XDJHFCHBSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 in the presence of 20uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.46, ALogP 3.94, HBA 7, HBD 2, PSA 86.52, QED 0.66
Compound (SMILES): OCCNc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12
InChIKey: UQHINZSKNAAVOZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin)
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 331.38, ALogP 3.96, HBA 5, HBD 2, PSA 71.18, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCCN
InChIKey: DLHLOYYQQGSXCC-DOFZRALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.54, ALogP 5.63, HBA 3, HBD 1, PSA 52.32, QED 0.22
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(C(C)(C)C)cc3Cl)ccc2O1
InChIKey: HHBHDUVYOAOZPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 56% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 432.94, ALogP 5.65, HBA 4, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: CVHHHTQDCPXBGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 19% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.86, ALogP 5.3, HBA 5, HBD 1, PSA 74.22, QED 0.47
Compound (SMILES): C[C@@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-LLVKDONJSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: PDJHJNIKXHBBMQ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in P338 cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.72, ALogP 5.14, HBA 4, HBD 0, PSA 38.92, QED 0.65
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: NKKJIOSARRJUAJ-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): O=C(O)COc1cccc2c(CCSCC(c3ccccc3)c3ccccc3)coc12
InChIKey: CQOFRNNKYWCWSK-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human platelet membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.54, ALogP 6, HBA 4, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: JYJTVFIEFKZWCJ-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 360.38, ALogP 2.31, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): Nc1nc2[nH]c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: CEPQCJFDTGQKDN-INIZCTEOSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FR-alpha receptor expressed in Chinese hamster RT16 cells assessed as antiproliferative activity measured as reduction in cell viability after 96 hrs by Cell-Titer Blue assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 455.47, ALogP 1.45, HBA 6, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(C)(C)C)cc3Cl)ccc2O1
InChIKey: SGOMNGUCMIYNTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 12% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.97, ALogP 5.94, HBA 4, HBD 1, PSA 64.99, QED 0.48
Compound (SMILES): O=C(C(=O)c1ccccc1)c1ccccc1
InChIKey: WURBFLDFSFBTLW-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 using 4-MUA (4-methylumbelliferone acetate)
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 210.23, ALogP 2.75, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): O=C(c1cccs1)C(O)c1cccs1
InChIKey: OGWZIOZTPNLTCR-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1600000 nM (pChEMBL 2.799999952316284)
Descriptors: MW 224.31, ALogP 2.73, HBA 4, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-ZWKOTPCHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H] ketanserin from rat 5-HT2aR expressed in mouse NIH/3T3 cells incubated for 30 mins by liquid scintillation counting method
Measurement: EC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(Cc4ccc(C)cc4)C3=CC[C@@]21C
InChIKey: NSUUUQRFPXZFLI-ZPCMSWJYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 414.59, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.5
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human mineralocorticoid receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): O=S(=O)(F)Cc1ccccc1
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreatic alpha chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 30 mins
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIKey: AJAOWKDQDBTLKO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4 expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-AWEZNQCLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged human PPARgamma ligand binding domain expressed in HepG2 cells assessed as transactivation after 20 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonism of human S1P-3 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCC1(C(=O)O)Cc2cc(OCCCOc3ccc(SC(F)(F)F)cc3Cl)ccc2O1
InChIKey: WHWPVAADIVXXOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 30% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 476.9, ALogP 5.97, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): CC1(C(=O)O)Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: FHIQLPQRFYGADP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: IUZYEVSRBUMFHK-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 28% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.86, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-4-(trifluoromethyl)coumarin (BFC) as fluorogenic substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 432.48, ALogP 3.85, HBA 6, HBD 1, PSA 95.86, QED 0.63
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCCOc3cc(C(F)(F)F)ccc3Cl)ccc2O1
InChIKey: SMCRKNZAMTWIDL-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 11% response at 3 uM
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 458.86, ALogP 5.62, HBA 4, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: UCDZIPQDLFQWSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory concentration (1.5 mM) against human CYP450 3A4 dissolved in acetonitrile/methanol using 7-Benzyloxy-4-(trifluoromethyl)coumarin (BFC) as fluorogenic substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.47, ALogP 3.99, HBA 6, HBD 1, PSA 95.86, QED 0.57
Compound (SMILES): COCC(=O)Nc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1
InChIKey: BOTQXVZWXJGWAV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGFR kinase in intact NIHPDGFR cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.22, ALogP 4.4, HBA 5, HBD 2, PSA 76.14, QED 0.63
Compound (SMILES): O=C(O)C1(C(F)(F)F)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
InChIKey: TZIWMCOVGUSGHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 2% response at 3 uM 
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 498.8, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.38
Compound (SMILES): Nc1nc(N)c2c(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: RPOKXCAAPGZJKX-HNNXBMFYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthetase at 37 degree C pH 7.4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.47, ALogP 2, HBA 8, HBD 5, PSA 194.66, QED 0.27
Compound (SMILES): CC(C)[C@@]1(C(=O)O)Cc2cc(OCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: UHVVWTZWBOSSCE-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Effective concentration against human PPAR-gamma in Gal4 transactivation assay; 4% response at 3 uM 
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.83, ALogP 5.11, HBA 5, HBD 1, PSA 74.22, QED 0.55