lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of calcium influx evoked by capsaicin in human TRPV1 expressing cells by fluorescence assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Compound was evaluated for in vitro potency against angiotensin II receptor, type 1 in isolated rabbit aorta; value ranges from 8.27-8.70
Measurement: Kd = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein by fluorogenic assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of kallikrein by fluorogenic assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human cloned 5HT2A receptor expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83
Compound (SMILES): CCCn1c(C2CCNCC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CCCCC2)n1
InChIKey: UQFRSHRWRKYNDE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 513.52, ALogP 6.94, HBA 6, HBD 2, PSA 67.66, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/c3ccc(Br)o3)S2)cc1
InChIKey: ZIGBEENSXYZRST-WQLSENKSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.3, ALogP 3.3, HBA 5, HBD 1, PSA 88.74, QED 0.76
Compound (SMILES): N#Cc1ccc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)nc1
InChIKey: IQCXFICIUMLNPY-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.5, ALogP 0.34, HBA 7, HBD 1, PSA 75.5, QED 0.82
Compound (SMILES): [O-][S+](c1ccccc1)c1ccc(/C=C/c2ccc(F)cc2F)nc1
InChIKey: DLASHKPJUVPKQY-VQHVLOKHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 341.38, ALogP 4.7, HBA 2, HBD 0, PSA 35.95, QED 0.65
Compound (SMILES): CCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: TUAVLJUMDKFUGC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 215.08, ALogP 3.43, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)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](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Agonist activity at human Y5R expressed in HEK293 cells by FLIPR assay
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 4049.53
Compound (SMILES): CNC(=O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C(C)=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1
InChIKey: CUYVVUGLFUIZAZ-YYRKZZGWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibition of human P2X3 assessed as reduction in agonist-induced intracellular Ca2+ concentration pre-incubated for 30 mins before agonist addition by calcium 5 dye based fluorescence assay
Measurement: IC50 = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 739.03, ALogP 9.06, HBA 9, HBD 3, PSA 127.21, QED 0.19
Compound (SMILES): CCc1ccccc1N(CC(=O)NCc1ccc(Cl)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: CBDBSQHFOYMVSD-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of FP receptor
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 457, ALogP 4.72, HBA 3, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccc2)c1
InChIKey: XWNWLWRJRXDQCE-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 432.56, ALogP 6.48, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
InChIKey: NAMKLBHSYDFYSO-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccs2)c1
InChIKey: GILNREMWBDGIQX-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 438.59, ALogP 6.54, HBA 4, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccco2)c1
InChIKey: OBKIMSJWEBCQKF-LJQANCHMSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.52, ALogP 6.07, HBA 4, HBD 1, PSA 68.9, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccccn2)c1
InChIKey: KZAXXZUCCUNGNL-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cccnc2)c1
InChIKey: QNTSQSFJMIOVQR-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4-PPARalpha expressed in CV1 cells by transactivation assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 433.55, ALogP 5.87, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cscn2)c1
InChIKey: AMPYGPPEIAEMQM-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.58, ALogP 5.93, HBA 5, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2cocn2)c1
InChIKey: YLFNNNXHMYFDOH-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ncco2)c1
InChIKey: ZDPYRQHDVDJEMD-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.51, ALogP 5.47, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(Cl)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: PHVHNSMKCROBSA-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human Gal4-PPARdelta expressed in CV1 cells by transactivation assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.94, ALogP 5.96, HBA 4, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: AIUXBXGPPYWHFP-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.49, ALogP 6.33, HBA 4, HBD 1, PSA 68.65, QED 0.37
Compound (SMILES): CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(CC)c2)c(-c2ccccn2)c1
InChIKey: GYZNATQOXOBZSD-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 447.58, ALogP 6.13, HBA 4, HBD 1, PSA 68.65, QED 0.36
Compound (SMILES): CCc1cc(OCC[C@@H](C)Oc2ccc(C(F)(F)F)cc2-c2ccccn2)ccc1CCC(=O)O
InChIKey: JUWZDSPINIDMLW-GOSISDBHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-{2-[3-(2,4-difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl butyric acid from human PPARdelta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.52, ALogP 6.58, HBA 4, HBD 1, PSA 68.65, QED 0.33
Compound (SMILES): N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F.O=P(O)(O)O
InChIKey: IQFYVLUXQXSJJN-SBSPUUFOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.32, ALogP 2.02, HBA 5, HBD 1, PSA 77.04, QED 0.62
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
InChIKey: ODBRNZZJSYPIDI-VJXVFPJBSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40920 nM (pChEMBL 4.388000011444092)
Descriptors: MW 448.38, ALogP -0.2, HBA 11, HBD 8, PSA 201.28, QED 0.25
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br
InChIKey: MQBZVUNNWUIPMK-UHFFFAOYSA-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 = 612.5 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.14, ALogP 3.71, HBA 4, HBD 3, PSA 104.5, QED 0.44
Compound (SMILES): CCc1ccc(-c2ncc(C)c(N(C)CCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2)cc1
InChIKey: CEZQCSLTMJJXSS-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activity at human PPARdelta expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.59, ALogP 5.42, HBA 5, HBD 1, PSA 75.55, QED 0.41
Compound (SMILES): Cc1cnc(-c2ccc(C(C)C)cc2)nc1N(C)CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: VAXBUDASTPYURF-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by FRET assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 473.62, ALogP 5.99, HBA 5, HBD 1, PSA 75.55, QED 0.36
Compound (SMILES): CC(=O)c1sc(-c2ccc(OCCCOc3ccc4c(c3)CC[C@H]4CC(=O)O)nc2)nc1C
InChIKey: VZQYLUXYBCRPJQ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Activity at mouse PPARdelta expressed in CV1 cells by GAL4 transactivation assay
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 466.56, ALogP 5.07, HBA 7, HBD 1, PSA 98.61, QED 0.33
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
InChIKey: DTYWJKSSUANMHD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.57, ALogP 2.16, HBA 12, HBD 1, PSA 125, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RYFSQVRNVFCETF-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki > 6370 nM (pChEMBL 5.196000099182129)
Descriptors: MW 446.46, ALogP 2.22, HBA 6, HBD 3, PSA 126.49, QED 0.5
Compound (SMILES): CCC1(CNC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C(=O)NC(=O)NC1=O
InChIKey: OTYPWJTWIVTSCQ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.49, ALogP 2.61, HBA 6, HBD 3, PSA 126.49, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(Cc4ccccc4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZVQXOBXYAOIXSK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 522.56, ALogP 3.45, HBA 6, HBD 3, PSA 126.49, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NRIFANAMCHKQRL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 474.52, ALogP 2.86, HBA 6, HBD 3, PSA 126.49, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(NC(=O)OC(C)(C)C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: CLZKGFRECSRANT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 547.57, ALogP 2.48, HBA 8, HBD 4, PSA 164.82, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCNCC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NOXUFSHDRYQLKO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 515.57, ALogP 2.2, HBA 7, HBD 4, PSA 138.52, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WUUXXJBNJKDVJH-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 529.6, ALogP 2.55, HBA 7, HBD 3, PSA 129.73, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FLELGRFHQSJQFR-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 557.65, ALogP 3.32, HBA 7, HBD 3, PSA 129.73, QED 0.36
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C5CCOCC5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: JAJGEGVZSPWXRV-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 599.69, ALogP 3.1, HBA 8, HBD 3, PSA 138.96, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: ZRAQZYQKZITEAG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 593.66, ALogP 1.88, HBA 8, HBD 3, PSA 163.87, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: WFZMQTYFKFRTGC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 599.69, ALogP 3.49, HBA 7, HBD 3, PSA 146.8, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(C4CCN(C(=O)OC(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: RKUJFFMHPNCFGS-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 615.69, ALogP 3.85, HBA 8, HBD 3, PSA 156.03, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: QQRACKPWBYRJJI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 530.59, ALogP 1.2, HBA 8, HBD 3, PSA 132.97, QED 0.39
Compound (SMILES): C#CCN1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: MCRBDLJEZXPESB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 554.61, ALogP 1.21, HBA 8, HBD 3, PSA 132.97, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(Cc5ccccc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: MXSTVAAIMVPNIF-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 606.68, ALogP 2.77, HBA 8, HBD 3, PSA 132.97, QED 0.25
Compound (SMILES): Cc1cc(CC(C)C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: LCSZAZVGIKVASD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 5.78, HBA 5, HBD 1, PSA 85.45, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: NIJRSBKAMIDLFF-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 558.64, ALogP 1.98, HBA 8, HBD 3, PSA 132.97, QED 0.36
Compound (SMILES): Cc1cc(C(C)CC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: NPYHQSNOTFSWLT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.44, ALogP 6.1, HBA 5, HBD 1, PSA 85.45, QED 0.47
Compound (SMILES): Cc1nc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: BCEWGYMSWUUCKJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.42, ALogP 3.78, HBA 7, HBD 1, PSA 122.13, QED 0.64
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
InChIKey: VNRPRIAXZVNSEY-DLBZAZTESA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 5.71, HBA 5, HBD 1, PSA 85.45, QED 0.52
Compound (SMILES): Cc1cc([C@@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RBUKOAKNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [35S]GTP-gamma-S from human S1P3 receptor expressed in CHO cells
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): Cc1cc([C@H]2C[C@H]2C(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1
InChIKey: UTNBQROSKIERML-RTBURBONSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Displacement of [33P]S1P from human S1P4 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.56, HBA 6, HBD 1, PSA 109.24, QED 0.64
Compound (SMILES): CC(=O)N1CCN(C2(CNC(=O)c3ccc(OCc4cc(C)nc5ccccc45)cc3)C(=O)NC(=O)NC2=O)CC1
InChIKey: QNXKVQKPSNZLGB-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 558.6, ALogP 1.12, HBA 8, HBD 3, PSA 150.04, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)c5cccnc5)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: HLZGHZBDUQUWJL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 621.65, ALogP 1.81, HBA 9, HBD 3, PSA 162.93, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(C(=O)C(C)(C)C)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: VDNQILFFXZGSAK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 600.68, ALogP 2.15, HBA 8, HBD 3, PSA 150.04, QED 0.35
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NCC3(N4CCN(S(C)(=O)=O)CC4)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1
InChIKey: FMMBVZGWJZFRLY-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 594.65, ALogP 0.53, HBA 9, HBD 3, PSA 167.11, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3COCC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: CNPXAHGTJQERBN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 474.47, ALogP 1.6, HBA 7, HBD 3, PSA 135.72, QED 0.48
Compound (SMILES): CC(=O)N1CC(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C2(C1)C(=O)NC(=O)NC2=O
InChIKey: VXTLHKJGOCNUSX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 515.53, ALogP 1.44, HBA 7, HBD 3, PSA 146.8, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)C(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: AJLMUTLJMXTHCS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 557.61, ALogP 2.46, HBA 7, HBD 3, PSA 146.8, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)c4cccnc4)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: VDZXMXGMCNRNLP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 578.59, ALogP 2.12, HBA 8, HBD 3, PSA 159.69, QED 0.29
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(S(C)(=O)=O)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: IANBHIHXRLTEEH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 551.58, ALogP 0.85, HBA 8, HBD 3, PSA 163.87, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3CN(C(=O)OC(C)(C)C)CC34C(=O)NC(=O)NC4=O)cc2)c2ccccc2n1
InChIKey: BIMPKRWFMWVAKJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: Ki > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 573.61, ALogP 2.82, HBA 8, HBD 3, PSA 156.03, QED 0.39
Compound (SMILES): CN(C)CCC(Oc1cccc(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: NZCBCRNLDOCTQR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity at human histamine H3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 431.02, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): CN(C)CCC(Oc1ccc(Cl)c(Cl)c1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: ZTNPNIPEXVPGCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 465.47, ALogP 6.32, HBA 4, HBD 0, PSA 24.94, QED 0.36
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: ZYALYWXELCWDBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 428.62, ALogP 5.19, HBA 4, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CSc1ccc(C2CN(C)Cc3cc(OCCCN4CCOCC4)ccc32)cc1
InChIKey: XYYGFCDTBHAUSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at human SERT
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 412.6, ALogP 4.09, HBA 5, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCOC[C@@H]4C)ccc32)cc1
InChIKey: DIMAAAZZSSXDEH-DFBJGRDBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine uptake in human NET expressed in MDCK cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.56, ALogP 3.76, HBA 5, HBD 0, PSA 34.17, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(=O)O
InChIKey: OOJZMMQHNUJUPF-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 600.7, ALogP -1.06, HBA 8, HBD 7, PSA 222.81, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: HBDDEVHKKBWEQT-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 572.69, ALogP -1.05, HBA 8, HBD 7, PSA 205.74, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(C(N)=O)cc1)C(N)=O
InChIKey: WVSXHGGHIPRNNC-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 599.71, ALogP -1.66, HBA 8, HBD 7, PSA 228.6, QED 0.11
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MNNRFUWQCDJULI-CGIBELHQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 624.74, ALogP 0.24, HBA 7, HBD 7, PSA 222.81, QED 0.14
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: AYRRYHMNASIQTF-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 610.71, ALogP -0.15, HBA 7, HBD 7, PSA 222.81, QED 0.13
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: OCIDAPABHMBEIS-VVPQYXBXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 741.84, ALogP -1.93, HBA 10, HBD 10, PSA 292.37, QED 0.07
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc2nc(N)sc2c1)C(=O)O
InChIKey: NQZMBRNFTRPOCP-PWZKMPOXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor assessed as stimulation of [35S]GTP-gamma-S binding
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 643.79, ALogP 0.42, HBA 10, HBD 7, PSA 218.63, QED 0.11
Compound (SMILES): CN1CCc2ccccc2Cc2[nH]c3ccc(O)cc3c2CC1
InChIKey: UPTHGVUSCNDAPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2L receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 306.41, ALogP 3.49, HBA 2, HBD 2, PSA 39.26, QED 0.67
Compound (SMILES): c1ccc(CSc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIKey: SVEGGFBAMCRNEL-UHFFFAOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 332.43, ALogP 4.17, HBA 5, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1
InChIKey: DWPQODZAOSWNHB-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 = 18356.4 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.69, ALogP 1.29, HBA 3, HBD 2, PSA 73.8, QED 0.8
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(-c2ccc(O)cc2)nc1N
InChIKey: VVFRJCXNTHXSOG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 kinase
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 287.32, ALogP 3.58, HBA 4, HBD 2, PSA 82.93, QED 0.75
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: ORBJBHORENRNCH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2
InChIKey: SGRUPDAVNVZWDX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.76, ALogP 4.13, HBA 3, HBD 1, PSA 65.88, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: SJDACOMXKWHBOW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.34, ALogP 3.38, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: FABLAHMQSQFDHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.37, ALogP 3.69, HBA 3, HBD 3, PSA 69.56, QED 0.67
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2scc(-c3ccc(F)c(Cl)c3)c12
InChIKey: PILHXMMEJPSZLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3b
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.92, ALogP 4.65, HBA 5, HBD 2, PSA 99.07, QED 0.49
Compound (SMILES): Nc1ncc(-c2cccc(S(N)(=O)=O)c2)c2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: CASSAPBDIVDPCC-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.54, ALogP 6.19, HBA 6, HBD 4, PSA 153.34, QED 0.18
Compound (SMILES): Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2
InChIKey: DRCMAZOSEIMCHM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.91, ALogP 3.62, HBA 3, HBD 3, PSA 55.73, QED 0.56
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PSIFNNKUMBGKDQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for binding affinity against angiotensin II receptor, type 1 in rat liver
Measurement: Ki = 14.63 nM (pChEMBL 7.829999923706055)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): COc1ccc(C2CN3CCCC3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as effect on cAMP accumulation
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): C[C@@H](C(=O)N1CCOCC1)N1CC[C@H](NS(=O)(=O)CCc2ccc(Cl)s2)C1=O
InChIKey: IAUZEBLXCOCAFL-JSGCOSHPSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator by fluorogenic assay
Measurement: IC50 > 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.98, ALogP 0.71, HBA 6, HBD 1, PSA 96.02, QED 0.66
Compound (SMILES): C/C(=C\S(=O)(=O)N[C@H]1CCN([C@@H](C)C(=O)N2CCOCC2)C1=O)c1ccc(Cl)s1
InChIKey: YMJHMJLNQLVUAV-GHYUOPHCSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tissue plasminogen activator by fluorogenic assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.99, ALogP 1.53, HBA 6, HBD 1, PSA 96.02, QED 0.69
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: UAJSXFMZIHSLKG-NYYWCZLTSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 270.35, ALogP 4.01, HBA 3, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: NNKWTFPUEFVMKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human cloned 5HT2C receptor expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4F)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: CDIJUVQEFYLOLF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(F)cc2n1
InChIKey: GFDLWVZOTUWVML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc5c(cc4F)OCC(=O)N5)CC3)cc(Cl)cc2n1
InChIKey: GRNSMKAYAMENDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: JDCBVBSQNVZJSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.52, ALogP 4.49, HBA 5, HBD 1, PSA 63.69, QED 0.58
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cc(F)c5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VNCBCPIVWAMDIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]5-HT from human cloned 5HT2B receptor expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 483.97, ALogP 5, HBA 5, HBD 1, PSA 63.69, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](N)CCN)B(O)O
InChIKey: JAXKDVVQQUKJKR-YUMQZZPRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 231.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CC[C@H]2CCC[C@H]21
InChIKey: NSAIVORPWCLAMZ-KXUCPTDWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of prolyl oligopeptidase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 211.31, ALogP 0.06, HBA 3, HBD 2, PSA 72.35, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.45, ALogP 5.16, HBA 7, HBD 1, PSA 73.65, QED 0.45
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)c2ccccc21
InChIKey: MAASHDQFQDDECQ-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.4, ALogP 1.73, HBA 6, HBD 2, PSA 74.6, QED 0.83