lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(C#N)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: IRPATEQVAVNNBW-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 408.48, ALogP 2.29, HBA 4, HBD 1, PSA 90.43, QED 0.82
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2cccc(-n3cnnn3)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SIQYLVZSQPVCJP-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 451.51, ALogP 1.4, HBA 7, HBD 1, PSA 110.24, QED 0.61
Compound (SMILES): O=C(O)C1Cc2cc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QBESIOYKBFOJER-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.81, ALogP 4.52, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)-c1nc(O)c3ccccc3c1C2
InChIKey: INBTYXYMDKZVRW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.39, ALogP 3.01, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccccc2)cc1
InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at mouse PPARalpha ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of fatty acid amide hydrolase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CCCCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: LCDIEXQFDCIFMP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 289.43, ALogP 3.94, HBA 5, HBD 1, PSA 69.62, QED 0.67
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-SFZWVAMRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 401.46, ALogP 2.56, HBA 3, HBD 1, PSA 66.64, QED 0.84
Compound (SMILES): CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GTMOGHHWTKSVCD-MQJTVSLUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.51, ALogP 3.26, HBA 4, HBD 1, PSA 86.46, QED 0.88
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3sccc3Cl)n2)nc1
InChIKey: UQRQBELNAZQFGA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 331.71, ALogP 4.53, HBA 5, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)nc1
InChIKey: QLWZGYISUDNRSA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 298.15, ALogP 4.17, HBA 5, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCC(=O)O)cc2)cc1
InChIKey: AJAOWKDQDBTLKO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of human androgen receptor
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KQONSXLQFOLHMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.89, ALogP 2.2, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CCCCCCCCc1ccc(CC[C@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Displacement of [33P]S1P from human S1P3R expressed in CHO cell membranes
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CC[C@@]1(C(=O)O)Cc2cc(OCCCOc3ccc(CCC(F)(F)F)cc3Cl)ccc2O1
InChIKey: QWPAMXBSCSNHEB-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 472.89, ALogP 5.85, HBA 4, HBD 1, PSA 64.99, QED 0.44
Compound (SMILES): CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: CJMVTSLLWMPEKQ-INIZCTEOSA-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 270.33, ALogP 3.32, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC(C)(/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)CO)CCCCC#N
InChIKey: ZTSDQRLDVDKTQX-BVWPHFDZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibitory concentration against monoacylglycerol lipase
Measurement: IC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 431.62, ALogP 5.56, HBA 5, HBD 2, PSA 90.55, QED 0.17
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: UEXAJGWZPXRZGA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.45, ALogP 3.26, HBA 6, HBD 1, PSA 77.09, QED 0.49
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Br)n2)cc1
InChIKey: IXUISRAWKIXPDK-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.1, ALogP 4.78, HBA 4, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-CQSZACIVSA-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
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: Effective concentration against human PPARgamma expressed in HepG2 cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 276.72, ALogP 3.41, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): C(=C/[C@@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: KKRDSQWCVVJEHB-FCXQQMARSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 289.42, ALogP 4.92, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCN1C(=O)C(Nc2ccc(OC)cc2)=C(c2ccccc2)C1=O
InChIKey: XAQNYALTFTXDFC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.36, ALogP 2.91, HBA 4, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCOP(=O)(c1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: MXGYLPKHTGTZKG-SMFUYQKNSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition constant for human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CO)cc1
InChIKey: RDFXMBSWSUAUQD-HNNXBMFYSA-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 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 272.3, ALogP 2.25, HBA 3, HBD 2, PSA 66.76, QED 0.85
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2cccs2)cc1
InChIKey: YKJSCTKQOKFGSG-KRWDZBQOSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.4, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)CCC(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: UTTMIGDMZIRTMX-SEXBWERRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding constant towards Human neutrophil elastase HNE protease
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 767.88, ALogP 3.43, HBA 8, HBD 6, PSA 209.1, QED 0.15
Compound (SMILES): CC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: VQNGUZVGSDDDEI-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 462.57, ALogP 5.63, HBA 5, HBD 2, PSA 79.9, QED 0.32
Compound (SMILES): O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)coc12
InChIKey: PNUIFGGEAVOVPQ-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 418.51, ALogP 5.96, HBA 4, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)[S+]([O-])CCc1c(CO)oc2c(OCC(=O)O)cccc12
InChIKey: DXCPCVCLYSNPIY-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 478.57, ALogP 4.64, HBA 5, HBD 2, PSA 102.96, QED 0.32
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC(F)C1.O=C(O)C(F)(F)F
InChIKey: CYZKKPBNGQLLEC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 387.43, ALogP 2.17, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): CC(C)NC(=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: OCRNJNHHOBFRIH-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 415.48, ALogP 3, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)Nn1cnnn1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CRUWVSJLOWGZOD-YOTVLOEGSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.44, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.59
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: Activity at human recombinant S1P3 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(OC)cc3)c3nc(C)cc1c32
InChIKey: SGVFYKDWYYUFDD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of CRF stimulated cAMP production in CHO cells expressing CRF1 receptor
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 394.52, ALogP 4.29, HBA 6, HBD 0, PSA 52.29, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1.O=C(O)C(F)(F)F
InChIKey: HIZQEHRFXNVJAN-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.45, ALogP 2.86, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCC1.O=C(O)C(F)(F)F
InChIKey: HWARMQUCCBTYDC-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.88
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NC1CC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: BVSUXJNSTYXHEC-PSLBYKFTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 413.47, ALogP 2.75, HBA 3, HBD 2, PSA 75.43, QED 0.76
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)NCCO)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: CCCSSACIIIICIG-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 417.46, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCN(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: AXHUAVKBBAFMDN-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 415.48, ALogP 2.95, HBA 3, HBD 1, PSA 66.64, QED 0.79
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Br)n2)cc1
InChIKey: NZMOXTZNNPGZDD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.62, ALogP 4.88, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCOc1ccsc1-c1nc(-c2ccc(Cl)cc2)no1
InChIKey: BBFYVQXDVHACLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.77, ALogP 4.52, HBA 5, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: NGIXWTSVKCQVKA-GFZHAUIISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 771.87, ALogP -2.07, HBA 11, HBD 11, PSA 346.74, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: WQVHGVDOXBCVGL-ZPWOCEPRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 642.75, ALogP -1.42, HBA 9, HBD 9, PSA 280.34, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: CNPSOKHTVYNFTA-XRVGGGAJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 614.85, ALogP 2.31, HBA 7, HBD 6, PSA 173.93, QED 0.14
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: GJOFKXMSOUVAMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 hr at 37 degrees C
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.93, ALogP 4.51, HBA 6, HBD 1, PSA 95.86, QED 0.53
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: In vitro binding affinity for PPAR-gamma
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.9, ALogP 5.97, HBA 5, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1OCCN1CCN(c2ncccn2)CC1
InChIKey: BKUHRNRFWGGTNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.43, ALogP 0.34, HBA 7, HBD 0, PSA 78.87, QED 0.55
Compound (SMILES): CC(=O)c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIKey: WDFFIFRBPUFLPS-INIZCTEOSA-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 284.31, ALogP 2.96, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): CN(C)CC(=O)Nc1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: XKNXBYTWJAJGON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Effective concentration against poly ADP-ribose polymerase-1 determined using the cell protection assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 333.39, ALogP 3.01, HBA 4, HBD 2, PSA 65.46, QED 0.6
Compound (SMILES): CCCC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: GDKUAZTYZWITOB-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 > 5900 nM (pChEMBL 5.229000091552734)
Descriptors: MW 490.62, ALogP 6.41, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): Clc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: QZRBEJJCGIGWEC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.17, ALogP 4.77, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): Clc1ccsc1-c1nc(-c2ccccc2)no1
InChIKey: GNUXDBHWTKBUHE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: DESITDPOPSFMMW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.65, ALogP 4.67, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): Clc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: POWVNIDZGWSXOM-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.72, ALogP 4.12, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): Cc1ccc(-c2noc(-c3cccs3)n2)cc1
InChIKey: ZBIZYSIIJRBDSE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): C[N+]1(C)[C@@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-ZJXXCOCUSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): COc1ccc(NC2=C(c3ccccc3)C(=O)N(C)C2=O)cc1
InChIKey: SRRMALAKIVOBLG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 308.34, ALogP 2.52, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCN1C(=O)C(Nc2ccccc2)=C(c2ccccc2)C1=O
InChIKey: UWSUYWGSXYIDQX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRbeta (Liver X receptor)
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 292.34, ALogP 2.9, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CC(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: HMQNPUFPJRTPMX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 336.39, ALogP 2.23, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: PDMJXGTWNFUAHY-STTADNJNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 641.92, ALogP 2.5, HBA 7, HBD 6, PSA 165.73, QED 0.11
Compound (SMILES): O=C(O)COc1cccc2c(CSC(c3ccccc3)c3ccccc3)coc12
InChIKey: MQGMBRDDRNNGSI-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 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 404.49, ALogP 5.92, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): CC(SCCc1c(CCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: RFHFLABUEIMYLC-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 476.59, ALogP 5.67, HBA 5, HBD 2, PSA 79.9, QED 0.29
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Br)n2)nc1
InChIKey: HNLXMMPRJSANGA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.54, ALogP 3.81, HBA 5, HBD 0, PSA 64.95, QED 0.72
Compound (SMILES): CCNC(=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: CHTKDMNAVPLLMT-HBSNOMOYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 401.46, ALogP 2.61, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCS(=O)(=O)C1.O=C(O)C(F)(F)F
InChIKey: NWQOHMPKBUBTDP-HLRBRJAUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.51, ALogP 1.21, HBA 5, HBD 1, PSA 100.78, QED 0.76
Compound (SMILES): CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1
InChIKey: AHEGQNDGYVLQET-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant His-tagged VEGFR2 assessed as infrared absorption
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 291.4, ALogP 2.52, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JVITVXNLPKMREE-JPVZDGGYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of His-tagged human 17beta-HSD1 expressed in Escherichia coli by scintillation counting
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 349.27, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): O=C(O)COc1cccc2c(CCCSCC(c3ccccc3)c3ccccc3)coc12
InChIKey: HZRIEXOWFAZLDB-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 446.57, ALogP 6.39, HBA 4, HBD 1, PSA 59.67, QED 0.27
Compound (SMILES): CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UAFZHFZPOUPSTQ-QPWUGHHJSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 395.55, ALogP 3.42, HBA 5, HBD 1, PSA 86.46, QED 0.79
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@@H](C(=O)N1CCC1)c1ccc(-c2ccc(F)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: DDMKIFMTXQQFKA-OCIDDWSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 413.47, ALogP 2.71, HBA 3, HBD 1, PSA 66.64, QED 0.82
Compound (SMILES): C[N+]1(C)[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1.[I-]
InChIKey: KXFKNDDGDPGMGK-SJEIDVEUSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 322.52, ALogP 5.25, HBA 0, HBD 0, PSA 0, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)c(F)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FNRSTHWPSNXENQ-BOKRKPFNSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): COCCNC(=N)NCCC[C@H](N)C(=O)O
InChIKey: XMBSMMCPKFDGEO-ZETCQYMHSA-N
Target: N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08557
Assay: Inhibition of rat DDAH
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 232.28, ALogP -1.06, HBA 4, HBD 5, PSA 120.46, QED 0.21
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: NSCCXVGDPMXPML-WKXXOEGVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 669.97, ALogP 3.14, HBA 7, HBD 6, PSA 165.73, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H]1CCC[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: JBJCTWNYERPXPJ-TXEXXNSLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 570.84, ALogP 3, HBA 6, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CC(=O)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: YFDLSIPCLMLOKZ-WKXXOEGVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 683.96, ALogP 2.32, HBA 8, HBD 6, PSA 182.8, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@@H](NC(=O)[C@@H]1CN(C)C[C@H]1[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: HLOFNAVESBZXMZ-WKXXOEGVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 684.99, ALogP 1.9, HBA 8, HBD 6, PSA 168.97, QED 0.1
Compound (SMILES): Clc1ccc(-c2noc(-c3ccccc3Cl)n2)cc1
InChIKey: BPCJIZYFTVPVDG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 291.14, ALogP 4.71, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: SEVGDNHYESBDRZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 600.62, ALogP 6.25, HBA 6, HBD 2, PSA 105.17, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)C3C4C=CC(C4)C3C2=O)CC1
InChIKey: QCWCXCPPQKWURU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition of 0.4 nM [3H]ketanserin binding to Serotonin 5-HT2A receptor from rat brain cortex
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): CCCn1c(=O)c2c(nc3n2C(C)C(C)=C3)n(Cc2ccccc2)c1=O
InChIKey: VDRIWCZLIFRTAN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]-ZM 241385 binding to human adenosine A2a receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.42, ALogP 2.8, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): FC(F)(F)c1ccc(-c2noc(-c3ccccc3Cl)n2)cc1
InChIKey: MUQPUOBOTRIGBN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in H1299 lung cancer cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 324.69, ALogP 5.08, HBA 3, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: MPAKAILKZIXZGD-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 247.35, ALogP 2.77, HBA 5, HBD 1, PSA 69.62, QED 0.76
Compound (SMILES): CCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: JSEZJCXBVBSVHE-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
Measurement: Ki = 8.05 nM (pChEMBL 8.09000015258789)
Descriptors: MW 261.37, ALogP 3.16, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: SIBOWTMZKPNQFH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.75, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CN(C)c1ccc(-c2noc(-c3sccc3Cl)n2)cc1
InChIKey: RKHRGMPUXGCCLC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.79, ALogP 4.18, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(-c2noc(-c3sccc3Cl)n2)ccc1Cl
InChIKey: REXPEWGPDOIUKI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 365.16, ALogP 5.79, HBA 4, HBD 0, PSA 38.92, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1-c1noc(-c2sccc2Cl)n1
InChIKey: ULHQRBIAFHAWLV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 311.19, ALogP 5.08, HBA 4, HBD 0, PSA 38.92, QED 0.66
Compound (SMILES): CC(SCCc1coc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: SDGUUEATIIAOTG-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.54, ALogP 6.14, HBA 4, HBD 1, PSA 59.67, QED 0.34
Compound (SMILES): O=C1C(Nc2ccc(Cl)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: XNAXKONPRDDOBL-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 = 1181 nM (pChEMBL 5.929999828338623)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 458.86, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.51
Compound (SMILES): O=C(C(=O)c1cccs1)c1cccs1
InChIKey: UNWKVSDABPCZMK-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 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C(C(=O)c1ccsc1)c1ccsc1
InChIKey: JMJXLGSQHPIURJ-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 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 222.29, ALogP 2.88, HBA 4, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1
InChIKey: WDQDHROPTFGYNF-VOMDNODZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 263.38, ALogP 4.35, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)OCC(O)CO
InChIKey: RNRHZGNDJIHLCX-ZKWNWVNESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibitory concentration against monoacylglycerol lipase
Measurement: IC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 392.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.76, QED 0.2
Compound (SMILES): NC(=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: KPHPMMKWXLUBTK-UVJOBNTFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.4, ALogP 1.96, HBA 3, HBD 2, PSA 89.42, QED 0.84
Compound (SMILES): C=C1C[C@@H]([C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@H](C(=O)N[C@@H](C)C(=O)O)C1
InChIKey: KLXFKINZDOQFLH-ZJVUHNRSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory concentration against human Cathepsin D
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 598.81, ALogP 1.84, HBA 7, HBD 6, PSA 173.93, QED 0.14
Compound (SMILES): O=C(O)COc1cccc2c(CSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: XDDDYAYBGTZPKC-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 6.35, HBA 4, HBD 1, PSA 59.67, QED 0.3
Compound (SMILES): CC(=O)NC(CSC(=O)Nc1ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
InChIKey: LRBOGZIODJYRGY-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41921
Assay: Inhibition of yeast glutathione reductase for 30 minutes pH 7.4 at 25 degree C at 0.2 mM
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 486.53, ALogP 1.4, HBA 8, HBD 6, PSA 191, QED 0.28
Compound (SMILES): O=C(O)COc1cccc2c(CCSCCC(c3ccccc3)c3ccccc3)coc12
InChIKey: PRUOHOABSYWLOL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 6.39, HBA 4, HBD 1, PSA 59.67, QED 0.27
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CCCC1.O=C(O)C(F)(F)F
InChIKey: JJLBWQQUCJCGRT-FKLPMGAJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against dipeptidylpeptidase II (QPP)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 383.47, ALogP 2.61, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(OC)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: ZWLKASODKFWQMN-KNTRCKAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 483.61, ALogP 6.66, HBA 4, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O
InChIKey: NTHMDFGHOCNNOE-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as equilibrium dissociation constant
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 293.4, ALogP 0.7, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): Clc1ccc(-c2noc(-c3occc3Cl)n2)cc1
InChIKey: ZNEKVNVVSZSFNI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 281.1, ALogP 4.3, HBA 4, HBD 0, PSA 52.06, QED 0.7
Compound (SMILES): Clc1ccc(-c2noc(-c3ccco3)n2)cc1
InChIKey: YLBDHTKCJWDDOE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Caspase-3 activation activity tested in DLD1 colon cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 246.65, ALogP 3.65, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): CC(SCCc1c(CCCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1
InChIKey: LNTABHGFMNMMDA-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 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 490.62, ALogP 6.06, HBA 5, HBD 2, PSA 79.9, QED 0.25
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(I)c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: KCPWKXLAAQJJBI-JPVZDGGYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 475.35, ALogP 3.3, HBA 4, HBD 1, PSA 86.46, QED 0.67
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: PCOWWMQRUYKPLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 391.66, ALogP 4.31, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): O=C(CCl)Nc1ccc2ncnc(Nc3cccc(I)c3)c2c1
InChIKey: LANYSJQMFCSMRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 4-10 nM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.66, ALogP 4.16, HBA 4, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): CCN1c2ncc(CCOc3ccc(C(=O)O)cc3C)cc2C(=O)N(C)c2cccnc21
InChIKey: CSOUXLJIXTUXNU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration (1.5 mM) against human CYP450 1A2 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): CC[C@]1(C(=O)O)Cc2cc(OCCCOc3ccc(OC(F)(F)F)cc3Cl)ccc2O1
InChIKey: NYVCWCQOBZBISN-HXUWFJFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity for PPAR-gamma
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 460.83, ALogP 5.25, HBA 5, HBD 1, PSA 74.22, QED 0.51
Compound (SMILES): CN1[C@H](CCc2ccccc2)CCC[C@H]1CCc1ccccc1
InChIKey: ISVBJSRQEBWKPB-VXKWHMMOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of 3 nM [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 of rat brain membranes
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.48, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cc1N1CCN(C)CC1
InChIKey: DYEVORTZJPUZJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF Receptor autophosphorylation in A431 cell lysate; Range = 50-250 nM
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.37, ALogP 4.01, HBA 6, HBD 2, PSA 73.39, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-n3ccnc3)oc3cc(OC)ccc3c2=O)cc1
InChIKey: DKRQMJKDYAXPTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 348.36, ALogP 3.66, HBA 6, HBD 0, PSA 66.49, QED 0.56
Compound (SMILES): O=c1c(-c2ccccc2)c(-n2ccnc2)oc2cc(OCc3ccccc3)ccc12
InChIKey: RXWNXKWUPXPOAM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory constant against human placental atomatase at pH 7.0 and 37 degree C
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 394.43, ALogP 5.22, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): O=C(O)Cc1cccc(O)c1
InChIKey: FVMDYYGIDFPZAX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha in rat cerebrocortical membranes
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(CCCc2ccccc2)nc1
InChIKey: LFHBFKJSAJMNAX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H](-)-nicotine binding to rat brain (minus cerebellum) Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.41, ALogP 4.02, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CCSC1=C(c2ccc(O)cc2)C(=O)c2ccc(O)cc21
InChIKey: LXQJMGMGYPBIBZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 298.36, ALogP 3.92, HBA 4, HBD 2, PSA 57.53, QED 0.9
Compound (SMILES): O=C1C(c2ccc(O)cc2)=C(c2ccccc2)c2cc(O)ccc21
InChIKey: OQCZSUMEBSHKBI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of human estrogen receptor alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.34, ALogP 4.25, HBA 3, HBD 2, PSA 57.53, QED 0.74