lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(Cl)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F
InChIKey: USLSTEHVCOVPEK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 617.07, ALogP 6.76, HBA 6, HBD 2, PSA 105.17, QED 0.18
Compound (SMILES): O=C(O)COc1cccc2c(CCSC(c3ccccc3)c3ccccc3)c(CO)oc12
InChIKey: PXFUYKMANFDTAA-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.54, ALogP 5.45, HBA 5, HBD 2, PSA 79.9, QED 0.34
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
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: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human Hep G2 cells co-transfected with Gal4-DBD by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.37, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cc(Cl)ccc3OC)cc2)C(=O)C(C)C)c1
InChIKey: QBACVKXOIZPCHW-XNTDXEJSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.99, ALogP 6.39, HBA 4, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): O=S(=O)(F)Cc1ccccc1
InChIKey: YBYRMVIVWMBXKQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat histidine tagged FAAH expressed in Escherichia coli by coumarin ester substrate fluorescence assay
Measurement: IC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 174.2, ALogP 1.49, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(C(F)(F)F)cc3)c3nc(C)cc1c32
InChIKey: YDROUEOJVRBXDL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.49, ALogP 5.3, HBA 5, HBD 0, PSA 43.06, QED 0.53
Compound (SMILES): CCCCCCCCCCCn1cc2c(N)ncnc2n1
InChIKey: LCDIEXQFDCIFMP-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1590 nM (pChEMBL 5.800000190734863)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1R expressed in CHO cell membranes
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.33, ALogP 3.32, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3ccc(S(C)(=O)=O)cc3)c3nc(C)cc1c32
InChIKey: WGQRSDOCLMVYBS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 442.59, ALogP 3.69, HBA 7, HBD 0, PSA 77.2, QED 0.56
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: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibitory concentration against fatty acid amide hydrolase
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): CN1CCN(CC(=O)Nc2ccc3c(c2)-c2nc(O)c4ccccc4c2C3)CC1
InChIKey: MWYHWCFBKADNQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 388.47, ALogP 2.7, HBA 5, HBD 2, PSA 68.7, QED 0.56
Compound (SMILES): CCCn1c(=O)c2c(nc3[nH]c(-c4ccccc4)cn32)n(Cc2ccccc2)c1=O
InChIKey: UEXAJGWZPXRZGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 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): CCOc1cccc(-c2ccc(CN(C(=O)C3CCCCC3)c3cccc(/C=C/C(=O)OC)c3)cc2)c1
InChIKey: LEHQCLSZXAQHOV-LVZFUZTISA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 497.64, ALogP 7.05, HBA 4, HBD 0, PSA 55.84, QED 0.23
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.1, ALogP 4.78, HBA 4, HBD 0, PSA 52.06, QED 0.66
Compound (SMILES): CC(=O)NC(CSC(=O)Nc1ccc(Cc2ccc(NC(=O)SCC(NC(C)=O)C(=O)O)cc2)cc1)C(=O)O
InChIKey: WVYBIYOMZGTTMD-UHFFFAOYSA-N
Target: Glutathione reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P41921
Assay: Inhibition of yeast glutathione reductase over 30 minutes pH 7.4 at 25 degree C
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 576.65, ALogP 2.99, HBA 8, HBD 6, PSA 191, QED 0.22
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: CPBLTMSKPQDJPW-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 10900 nM (pChEMBL 4.960000038146973)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal 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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
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 of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 360.35, ALogP 2.47, HBA 4, HBD 2, PSA 78.87, QED 0.49
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3cn(-c4cccnc4)c4ccccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: XLNPDKSQORQCBQ-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 410.52, ALogP 4.5, HBA 4, HBD 1, PSA 64.15, QED 0.54
Compound (SMILES): CCCC(OC)N1CCn2c(=O)n(-c3ccc(Cl)cc3)c3nc(C)cc1c32
InChIKey: WDFMUQGJYGNWBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.88, ALogP 3.74, HBA 6, HBD 0, PSA 52.29, QED 0.67
Compound (SMILES): CN1CCCC1COc1ccccn1
InChIKey: FVYOREQUPSCRIR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): CN1CCCC1COc1ccncc1
InChIKey: NXWSSMDCQHIARP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-cytisine from Alpha4-beta2 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 7914 nM (pChEMBL 5.099999904632568)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(CO)cc1
InChIKey: RDFXMBSWSUAUQD-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 28700 nM (pChEMBL 4.539999961853027)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.4, ALogP 4.49, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): OCC(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: CCGBAJCQZPJWCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 5.7, HBA 5, HBD 2, PSA 71.18, QED 0.38
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1Cc2cccc(c2)Oc2ccc(cc2)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)N1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: YJJWOCUBKJGURX-HAHDWVKUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 883.01, ALogP 3.93, HBA 10, HBD 7, PSA 247.43, QED 0.12
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: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Ability to inhibit the hydrolysis of chromogenic 4-phenylazophenyl ester from the peptide fragment Ac- DTEDVVP(Nva)-O-4-PAP in a HCV protease continuous assay 
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 4.64, HBA 5, HBD 2, PSA 102.96, QED 0.32
Compound (SMILES): Cc1ccc2c(C(=O)N3CCC(c4cccc(CN)c4)CC3)c[nH]c2c1.O=C(O)C(F)(F)F
InChIKey: GUCFXCPOIYJVRB-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.46, ALogP 3.95, HBA 2, HBD 2, PSA 62.12, QED 0.75
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 387.43, ALogP 2.17, HBA 3, HBD 1, PSA 66.64, QED 0.86
Compound (SMILES): O=C(O)COc1cccc2c1CCC=C2CCO/N=C(\c1ccccc1)c1cccnc1
InChIKey: WBBLIRPKRKYMTD-BYCLXTJYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.49, ALogP 4.73, HBA 5, HBD 1, PSA 81.01, QED 0.3
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 99 nM (pChEMBL 7)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.44, ALogP 1.23, HBA 7, HBD 2, PSA 119.03, QED 0.59
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-FOEZPWHWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 38.28 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CCCCCCCCc1ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-LJQANCHMSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human recombinant S1P1 receptor expressed in CHO cells assessed as increase in calcium release by FLIPR assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): COc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)cc1OC.I
InChIKey: UAGOZJXMNNYBFJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 324.41, ALogP 3.98, HBA 5, HBD 1, PSA 57.37, QED 0.62
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3cccc(Cl)c3)cc2)C(=O)C2CCCCC2)c1
InChIKey: GLIRBLKZSXVKCE-OBGWFSINSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 488.03, ALogP 7.31, HBA 3, HBD 0, PSA 46.61, QED 0.26
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: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 394.52, ALogP 4.29, HBA 6, HBD 0, PSA 52.29, QED 0.6
Compound (SMILES): CCCC(OC)N1CCn2c(=O)n(-c3ccc(OC)cc3C)c3nc(C)cc1c32
InChIKey: IIBDTERBHZSLEV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 3.41, HBA 7, HBD 0, PSA 61.52, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3c(c2)Cc2sc(N)nc2-3)c(OC)c1OC.I
InChIKey: VOBHDVMDNHKAHI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 354.43, ALogP 3.99, HBA 6, HBD 1, PSA 66.6, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCCCS(=O)(=O)F
InChIKey: SZXIBISKCHYMAR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of fatty acid amide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 336.56, ALogP 6.55, HBA 2, HBD 0, PSA 34.14, QED 0.22
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 100 nM (pChEMBL 7)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 417.46, ALogP 1.58, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: AQWFDYRHOGVKFU-MQJTVSLUSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 298.43, ALogP 4.38, HBA 2, HBD 1, PSA 37.3, QED 0.84
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 3320 nM (pChEMBL 5.480000019073486)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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 wild type reverse transcriptase (1-2 nM) by using [3H]dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C
Measurement: IC50 = 10 nM (pChEMBL 8)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity for PPAR-delta
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
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 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration against human PPARalpha expressed in HepG2 cells
Measurement: EC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 284.31, ALogP 2.96, HBA 3, HBD 1, PSA 63.6, QED 0.83
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1Br
InChIKey: RNZBDLCTBWAQPA-XFFZJAGNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibition of KDR
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 317.19, ALogP 3.89, HBA 1, HBD 2, PSA 44.89, QED 0.77
Compound (SMILES): NC1N=CNc2c(CN3CC(O)C(CCCc4ccccc4)C3)c[nH]c21
InChIKey: VHJIRTUSMSLFBE-UHFFFAOYSA-N
Target: S-methyl-5'-thioadenosine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13126
Assay: Inhibition of human MTAP as initial dissociation constant
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 353.47, ALogP 2.24, HBA 5, HBD 4, PSA 89.67, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)Cc1sc(N)nc1-2.I
InChIKey: FBRHFKAWXPOZDH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 278.38, ALogP 4.27, HBA 3, HBD 1, PSA 38.91, QED 0.56
Compound (SMILES): Cc1cccc(-c2ccc3c(c2)Cc2sc([N+](C)(C)C)nc2-3)c1.[I-]
InChIKey: QNNXXQHDJJRQEP-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.47, ALogP 4.89, HBA 2, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C2CCCCC2)c1
InChIKey: KHSMMANSTJCCLG-SFQUDFHCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Effective concentration against farnesoid X receptor (FXR)
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 497.59, ALogP 6.38, HBA 5, HBD 0, PSA 65.07, QED 0.28
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: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki > 2300 nM (pChEMBL 5.638000011444092)
Descriptors: MW 490.62, ALogP 6.41, HBA 5, HBD 2, PSA 79.9, QED 0.24
Compound (SMILES): Cc1cccc2c(C(=O)N3CCC(c4cccc(CN)c4)CC3)c[nH]c12.O=C(O)C(F)(F)F
InChIKey: MPMGIMBAAJSKFG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 347.46, ALogP 3.95, HBA 2, HBD 2, PSA 62.12, QED 0.75
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1770 nM (pChEMBL 5.75)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 2820 nM (pChEMBL 5.550000190734863)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 314.65, ALogP 4.67, HBA 4, HBD 0, PSA 52.06, QED 0.69
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3c[nH]c4c(F)cccc34)CC2)c1.O=C(O)C(F)(F)F
InChIKey: NAIXYXUXQPNSAG-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibitory activity against tryptase
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.43, ALogP 3.79, HBA 2, HBD 2, PSA 62.12, QED 0.75
Compound (SMILES): CCOc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: KLUBMCIEPHWLGE-IDLUEMFASA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.51, ALogP 3.09, HBA 5, HBD 1, PSA 95.69, QED 0.85
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 24300 nM (pChEMBL 4.610000133514404)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
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-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration for Steroid receptor coactivator-1 (SRC1) recruitment to human LXRalpha (Liver X receptor)
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 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): COc1cc2ccccc2cc1-c1ccc2c(c1)Cc1sc(N)nc1-2.I
InChIKey: KMUBEPRHRCWGLT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 5.13, HBA 4, HBD 1, PSA 48.14, QED 0.48
Compound (SMILES): CCCC(CCC)N1CCn2c(=O)n(-c3cccc(OC)c3)c3nc(C)cc1c32
InChIKey: GOJQHWGGVQSYQJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for corticotropin-releasing factor-1 expressed in leukocyte tyrosine kinase cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.52, ALogP 4.29, HBA 6, HBD 0, PSA 52.29, QED 0.6
Compound (SMILES): CCCCCCn1cc2c(N)ncnc2n1
InChIKey: FRELPEDGGWWGLR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 219.29, ALogP 1.99, HBA 5, HBD 1, PSA 69.62, QED 0.78
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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 T47D breast cells done for 24 or 48 hr at 37 degree C
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory constant against bovine spleen Adenosine deaminase
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): Cc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: TWZULWIHTIHVRN-MVWRLGRASA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.48, ALogP 3, HBA 4, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(Br)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JVITVXNLPKMREE-JPVZDGGYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 100 nM (pChEMBL 7)
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: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human platelet membrane
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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: Inhibitory concentration against steroid sulfatase in placental microsomes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of 3 nM [3H]NIC binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat striatal membranes
Measurement: Ki = 16200 nM (pChEMBL 4.789999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against dipeptidylpeptidase IV
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.45, ALogP 2.7, HBA 3, HBD 1, PSA 66.64, QED 0.81
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2ccsc2C[C@@H]1C(=O)NO
InChIKey: CDUNTBSHRUTDFM-FXBVVIMESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MOCAc-Pro-Leu-Gly-Leu-A2p (Dnp)-Ala-Arg-NH2 binding to human matrix metalloprotease-9 (MMP-9)
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 396.41, ALogP 2.54, HBA 6, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): O=C(Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: PZRIDLMMMAFYQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of serine/threonine-protein kinase Chk1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.43, ALogP 5.81, HBA 4, HBD 1, PSA 68.02, QED 0.42
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), Homo sapiens
UniProt: O94760
Assay: Inhibition of human DDAH1 by plate-reader assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 232.28, ALogP -1.06, HBA 4, HBD 5, PSA 120.46, QED 0.21
Compound (SMILES): I.Nc1nc2c(s1)Cc1cc(-c3ccc(F)cc3)ccc1-2
InChIKey: IDHWFNSUPORMPD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.34, ALogP 4.1, HBA 3, HBD 1, PSA 38.91, QED 0.57
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 10 nM (pChEMBL 8)
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: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration against human Membrane-associated aspartic protease 2
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
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 T47D breast 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: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of [3H]dexamethasone binding to rat glucocorticoid receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to Serotonin 5-HT1A receptor from rat brain cortex
Measurement: Ki = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 411.5, ALogP 1.95, HBA 6, HBD 0, PSA 62.32, QED 0.39
Compound (SMILES): I.O=S(=O)(NCCCN1CCOCC1)c1ccc2c(c1)Cc1c-2nc(O)c2ccccc12
InChIKey: XWAHGAJYBGSLFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against purified poly ADP-ribose polymerase-1 done in PARP inhibition assay kit
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 439.54, ALogP 2.51, HBA 6, HBD 2, PSA 91.76, QED 0.45