lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(N)nc(O)c2c2ccc(Cl)cc12
InChIKey: XQEAEEXVHTXAJZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 259.7, ALogP 3.03, HBA 4, HBD 2, PSA 72.03, QED 0.61
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(I)cc32)n1
InChIKey: MIISFGLDHJRHGS-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.12, ALogP 2.68, HBA 4, HBD 2, PSA 72.03, QED 0.49
Compound (SMILES): C=Cc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: LCNYCXOULVZWQU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 237.26, ALogP 2.71, HBA 4, HBD 2, PSA 72.03, QED 0.64
Compound (SMILES): Nc1nc(O)c2c(cc(CO)c3ccccc32)n1
InChIKey: NUZGTHRCAKDJOX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 241.25, ALogP 1.56, HBA 5, HBD 3, PSA 92.26, QED 0.56
Compound (SMILES): CN1CCC2(CC1)OC(=S)N(c1ccccc1)C2=O
InChIKey: HIKXZNWACRALGD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from rat cortex membrane expressing muscarinic M1 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.36, ALogP 1.8, HBA 4, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(C2=Cc3ccc(C(=O)O)cc3OC2)cc(C(C)(C)C)c1O
InChIKey: IHDQGGJODTUKOF-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki = 1471 nM (pChEMBL 5.829999923706055)
Descriptors: MW 380.48, ALogP 5.62, HBA 3, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCSc1ccc2ccc3nc(N)nc(O)c3c2c1
InChIKey: PJSBCIHMLNHQOJ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.35, ALogP 3.18, HBA 5, HBD 2, PSA 72.03, QED 0.55
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(F)cc32)n1
InChIKey: PAISEIMJHSEYSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 229.21, ALogP 2.21, HBA 4, HBD 2, PSA 72.03, QED 0.58
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1C(C)C(=O)O
InChIKey: PVGMTSZPGWKSKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required for 50% inhibition against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.31, ALogP 3.11, HBA 3, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC(C)CC(C=O)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCC#N)C1CCCC1
InChIKey: NMKCXXGHQVJDPK-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 563.74, ALogP 3.53, HBA 7, HBD 4, PSA 192.61, QED 0.04
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: PBDUGJXIYQGSPE-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)cc2)cc1
InChIKey: GNEIFZWDMCOTFS-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)cc2)cc1
InChIKey: QWPHHLLRPMQBBN-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CC(O)[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: JHVPJZBVOQEORX-BTOSZEMVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.42, ALogP 0.47, HBA 6, HBD 1, PSA 100.98, QED 0.61
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(CC4NCCc5cc(O)c(O)cc54)c3)c2)cc1
InChIKey: DHZKKUFSEKSPHA-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: DKYWVDODHFEZIM-NSHDSACASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.29, ALogP 3.11, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): CCO[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: ARVJGTLKLSNUMM-KCQAQPDRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.42, ALogP 0.88, HBA 6, HBD 0, PSA 89.98, QED 0.57
Compound (SMILES): COc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: SNEWVMXJSABDSK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 353.33, ALogP 2.58, HBA 5, HBD 2, PSA 114.33, QED 0.31
Compound (SMILES): O=C(NCc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JYXHNHBKWZQGLB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABAA alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(C(=O)O)c3)c2c1C
InChIKey: BLFMAJXPFSGCTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 282.3, ALogP 3.02, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O
InChIKey: PCXMWFJVQUFTBA-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity towards Retinoic acid receptor alpha
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 320.39, ALogP 5.21, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): Cc1nc(O)c2c(ccc3ccccc32)n1
InChIKey: HVULCQPSGYYROI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of purified human thymidylate synthase isolated from an Escherichia coli harboring thy A gene cloned from SV40 transformed human fibroblast cells
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 210.24, ALogP 2.8, HBA 3, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(I)cc32)n1
InChIKey: WTEBMUFFEUNBER-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 336.13, ALogP 3.4, HBA 3, HBD 1, PSA 46.01, QED 0.51
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(Cl)cc32)n1
InChIKey: AAIOJDBWRIXHON-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 244.68, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.62
Compound (SMILES): c1cnc2nc3c(c(NCCCCCCNc4c5c(nc6ncccc46)CCCC5)c2c1)CCCC3
InChIKey: OYFQRIHSVKLETO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.66, ALogP 6.42, HBA 6, HBD 2, PSA 75.62, QED 0.27
Compound (SMILES): Cc1ccc2[nH]c(=O)n(CCC(C)n3ccnc3)c(=O)c2c1
InChIKey: PNBSAEVXGHYLBJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 298.35, ALogP 1.85, HBA 5, HBD 1, PSA 72.68, QED 0.8
Compound (SMILES): O=c1c2cc(Cl)ccc2nnn1CCCCn1ccnc1
InChIKey: OEYFULVMUUDACN-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 303.75, ALogP 2.12, HBA 6, HBD 0, PSA 65.6, QED 0.68
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCCCCn1ccnc1
InChIKey: AIDMLUBNRHBFDM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.85, ALogP 3.19, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCCCn1ccnc1
InChIKey: BLEBLJKJAJDPSQ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 346.82, ALogP 2.8, HBA 5, HBD 1, PSA 72.68, QED 0.67
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCCn1ccnc1
InChIKey: NWFBQJGQJQNTRH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 332.79, ALogP 2.41, HBA 5, HBD 1, PSA 72.68, QED 0.7
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(CC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: JCVVZLKASDJTCK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 628.79, ALogP 6.7, HBA 6, HBD 6, PSA 139.79, QED 0.08
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OCC4NCCc5cc(O)c(O)cc54)cc3)c2)cc1
InChIKey: XGBKDGIMRVZUCW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Compound was evaluated for its inhibitory activity against human beta-3 adrenergic receptor (AR) at a concentration of 100 nM
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 644.79, ALogP 6.53, HBA 7, HBD 6, PSA 149.02, QED 0.07
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N(C)C
InChIKey: BUTLRPLOHRQFSC-MYHRABSESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 598.79, ALogP 2.54, HBA 6, HBD 6, PSA 159.68, QED 0.18
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCNCC1
InChIKey: SFHASZWKUUAYBP-STVCLKQXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human renin (pH 6.0)
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 639.84, ALogP 1.89, HBA 7, HBD 7, PSA 171.71, QED 0.16
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1C21CCNC1
InChIKey: LKSUTFUZSGZMOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 235.33, ALogP 2.87, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): c1ccc2c(c1)CCc1ccccc1C21CCNC1
InChIKey: VETLKXRHXYJTGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 249.36, ALogP 3.06, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C(OCOCCN1CCOCC1)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: HEMOQKNIQDRANN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Tested for its binding affinity towards sigma-1 site in rat brain using E3H1-(+)-SKF 10047 as radioligand in rat brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.35, ALogP 4.04, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
InChIKey: CFJMRBQWBDQYMK-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of [3H]- (+) - pentazocine binding to PCP receptor obtained from tissue homogenate preparation of fresh whole rat brain minus cerebellum
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1C
InChIKey: DIOHUOGBSVXUTJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 306.29, ALogP 4.34, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]c(C)c(C)c23)c1
InChIKey: QBIWREUCGXFGJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.32, ALogP 3.33, HBA 4, HBD 2, PSA 62.83, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COc1ccc(Cl)c2c1CCC2
InChIKey: IDIVMUALCJKGFX-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 265.78, ALogP 3.3, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cc(N)n(-c4ccc(C)cc4)n3)cc2)cc1
InChIKey: UJGLHNIIRVIXSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity towards human neuropeptide Y receptor type 5 in HEK 293 cell line by using [125I]PYY as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 434.52, ALogP 4.24, HBA 6, HBD 2, PSA 99.24, QED 0.47
Compound (SMILES): Clc1ccc2c(NCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IXRJZUFMXJZPOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 547.57, ALogP 8.93, HBA 4, HBD 2, PSA 49.84, QED 0.21
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(=O)n1CCCCn1ccnc1
InChIKey: DWLFQJBTVRLEJV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 318.76, ALogP 2.02, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)[S+]([O-])[C@@H]12
InChIKey: GJWYCXZNJCDYTB-DUVHNZQKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.41, ALogP 0.74, HBA 6, HBD 0, PSA 95.97, QED 0.44
Compound (SMILES): CC(=O)O[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OCc1ccccc1
InChIKey: FKUBXZHOKHFPDU-KCQAQPDRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 349.41, ALogP 1.72, HBA 6, HBD 0, PSA 72.91, QED 0.61
Compound (SMILES): CO[C@H]1C(=O)N2[C@@H](C(=O)OCc3ccccc3)C(C)(C)S(=O)(=O)[C@H]12
InChIKey: SOEDYYUKYWNELU-SGMGOOAPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration required against Human Leukocyte Elastase (HLE) for 50% reduction in rate of hydrolysis of (suc-Ala-Ala-Pro-Ala-p-NA) peptide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.4, ALogP 0.49, HBA 6, HBD 0, PSA 89.98, QED 0.58
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3
InChIKey: OTTDOZLQGARJRG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.63, ALogP 6.84, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: VPKBEAWMABSKGC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 575.63, ALogP 9.71, HBA 4, HBD 2, PSA 49.84, QED 0.17
Compound (SMILES): c1ccc(OC[C@@H]2CCN2)cc1
InChIKey: HQEFJGXPIXHFQT-VIFPVBQESA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 163.22, ALogP 1.43, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): c1ccc2cc(OC[C@@H]3CCCN3)ccc2c1
InChIKey: UHQYMLWKTCSYIY-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 6889 nM (pChEMBL 5.159999847412109)
Descriptors: MW 227.31, ALogP 2.97, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Fc1cccc(OC[C@@H]2CCCN2)c1
InChIKey: CZMLRTHMBKPCPS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 195.24, ALogP 1.96, HBA 2, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccccc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: GKLAUAGSCYZMQP-BFHYXJOUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory potency against Tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 365.43, ALogP 0.16, HBA 5, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: AYPZRWOPPIDVMT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity towards rat vanilloid receptor subtype 1 expressed in CHO cells by [3H]RTX displacement.
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 553.72, ALogP 4.33, HBA 6, HBD 3, PSA 107.97, QED 0.23
Compound (SMILES): CN1CCC=C(c2nsnc2Cl)C1
InChIKey: GHSRKHUQMJRXQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens
Measurement: IC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 215.71, ALogP 1.91, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCCCCCNc1nsnc1C1=CCCN(C)C1
InChIKey: QLVGAKONSDZSLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 280.44, ALogP 3.25, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCN)N(Cc2ccccc2)C1=O
InChIKey: SAVHGCYQWSETAM-ZTCOLXNVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 464.61, ALogP 3.68, HBA 4, HBD 2, PSA 95.74, QED 0.37
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC3NCCc4cc(O)c(O)cc43)cc2)cc1
InChIKey: YSNYDDHHZGWFBH-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibitory activity against human beta-3 adrenergic receptor (AR)
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 552.7, ALogP 5.03, HBA 6, HBD 6, PSA 139.79, QED 0.15
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: ABAUZZHICDLXNZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): Cc1ccc2ncn(CCCCn3ccnc3)c(=O)c2c1
InChIKey: SDYZIDSBYRBCAJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 282.35, ALogP 2.38, HBA 5, HBD 0, PSA 52.71, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: JCQKMELKMGOGMR-GFCCVEGCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 292.34, ALogP 3.23, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): Cc1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1
InChIKey: GSPQFYBPSWLZAZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 2, PSA 53.6, QED 0.75
Compound (SMILES): CCc1ccccc1Nc1ncnc2[nH]c(C)c(C)c12
InChIKey: ADOGTKQXVMIGNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 3.88, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CN1CCC[C@H]1COc1ccccc1F
InChIKey: UELUMOSZAMWYGU-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 209.26, ALogP 2.3, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccccc1-c1ccc2c(C)cc(Nc3ccc(C(=N)N)cc3)nc2c1
InChIKey: BOCKSIHTPVVLBQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against thrombin in human plasma
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 366.47, ALogP 5.55, HBA 3, HBD 3, PSA 74.79, QED 0.33
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(Br)c([N+](=O)[O-])cc32)n1
InChIKey: NRIRWLRWSGDYBN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 335.12, ALogP 2.74, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: BYFLNNAMRBCAOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 519.73, ALogP 4.5, HBA 5, HBD 3, PSA 96.86, QED 0.19
Compound (SMILES): CCCCOc1nonc1C1=CCCN(C)C1
InChIKey: XNFKAONAVGFTDA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 237.3, ALogP 1.97, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCCN)N(Cc2ccccc2)C1=O
InChIKey: JFTCJTKOKHKLFF-DNQXCXABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.61, ALogP 3.82, HBA 4, HBD 2, PSA 95.74, QED 0.35
Compound (SMILES): Fc1ccc2c(NCCCCCCNc3c4c(nc5cc(F)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: RNCHLHHWJBXPLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 514.66, ALogP 7.9, HBA 4, HBD 2, PSA 49.84, QED 0.22
Compound (SMILES): Nc1nc([C@H]2[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H]2c2c[nH]c(N)n2)c[nH]1
InChIKey: YPZNLFZLPZWWAD-GWIYSAMLSA-N
Target: VIP peptides (SINGLE PROTEIN), Homo sapiens
UniProt: P01282
Assay: Displacement of [125I]-VIP from Vasoactive intestinal peptide (unknown origin) incubated for 120 mins by gamma scintillation counter analysis
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 620.31, ALogP 2.45, HBA 6, HBD 8, PSA 199.18, QED 0.15
Compound (SMILES): c1ccc2c(NCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IYNUCVAQGDCTFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain Acetylcholinesterase using acetylthiocholine as substrate in presence of BChE inhibitor ethopropazine
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.68, ALogP 7.63, HBA 4, HBD 2, PSA 49.84, QED 0.24
Compound (SMILES): COc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: MUMIJHZAYSFFQE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 211.29, ALogP 1.27, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: GPXZULCLMCINFE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 253.37, ALogP 2.44, HBA 5, HBD 0, PSA 38.25, QED 0.76
Compound (SMILES): CC(C)CC(C=O)NC(=O)C(CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C(CCCCCCCCN1C(=O)c2ccccc2C1=O)C1CCCC1
InChIKey: OOEXUWDNTCTJMI-UHFFFAOYSA-N
Target: Chymotrypsin-like protease CTRL-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P40313
Assay: Compound was tested for inhibition of chymotrypsin-like protease of proteasome from postmortem human liver and brain
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 683.85, ALogP 3.91, HBA 8, HBD 4, PSA 206.2, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCN)N(Cc2ccccc2)C1=O
InChIKey: KTQOOKCCPZNHEW-WWPVKYPJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 450.58, ALogP 3.29, HBA 4, HBD 2, PSA 95.74, QED 0.51
Compound (SMILES): NCCCC[C@@H]1C(=O)N([C@@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1
InChIKey: WONNYOYOWDKTLZ-UXHICEINSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 414.55, ALogP 2.77, HBA 4, HBD 2, PSA 109.73, QED 0.45
Compound (SMILES): Clc1ccc2c(NCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: UAGMFLGLVVWYFR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Concentration that causes 50% inhibition of Acetylcholinesterase (AChE) using rat cortex homogenate and ethopropazine
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 561.6, ALogP 9.32, HBA 4, HBD 2, PSA 49.84, QED 0.19
Compound (SMILES): CCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: AIWJEMHKMBQJRN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 225.32, ALogP 1.66, HBA 5, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Br)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: GGQLLHRNRXOVAU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 424.22, ALogP 5.21, HBA 3, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(Cl)c2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: LFPNOXOFHZMGRX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 379.77, ALogP 5.11, HBA 3, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2-n2cccc2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: RNFQLXFEZQNLBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.4, ALogP 5.24, HBA 4, HBD 1, PSA 51.85, QED 0.5
Compound (SMILES): Cc1[nH]c2ncnc(Nc3cc(Cl)cc(Cl)c3)c2c1C
InChIKey: MQEHEANDFNFOSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.18, ALogP 4.63, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): Cc1[nH]c2ncnc(Nc3ccccc3Cl)c2c1C
InChIKey: FMTSNECBYBECGH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 272.74, ALogP 3.97, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(I)cc1-2
InChIKey: SJOMEDACMXHFNB-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.15, ALogP 2.86, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO)C(C)(C)C
InChIKey: IOLRUMINDIUCLJ-RRFJBIMHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to recombinant MMP1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 395.46, ALogP 0.17, HBA 6, HBD 5, PSA 136.99, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(ccc3c(N)c(Br)ccc32)n1
InChIKey: SFGQODWSGDEDEQ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 305.13, ALogP 2.42, HBA 5, HBD 3, PSA 98.05, QED 0.44
Compound (SMILES): Nc1nc(O)c2c(ccc3cc(F)cc([N+](=O)[O-])c32)n1
InChIKey: HSJJRFUIZALZAY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 274.21, ALogP 2.12, HBA 6, HBD 2, PSA 115.17, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCCN)N(Cc2ccccc2)C1=O
InChIKey: RVLUTGXAUACHNI-FTBPSBKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 4615 nM (pChEMBL 5.340000152587891)
Descriptors: MW 478.64, ALogP 4.07, HBA 4, HBD 2, PSA 95.74, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
InChIKey: IHPYACRQPFUMAM-LAJGZZDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 596.73, ALogP 2.71, HBA 8, HBD 3, PSA 129.67, QED 0.38
Compound (SMILES): Cc1ccc(N)c(C(=O)NCCCCn2ccnc2)c1
InChIKey: ZGLQNXTUDZYYTL-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 272.35, ALogP 1.98, HBA 4, HBD 2, PSA 72.94, QED 0.62
Compound (SMILES): CCCCCOc1nsnc1C1=CCCN(C)C1.O=C(O)C(=O)O
InChIKey: YHSTVGGWUUGEEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against muscarinic acetylcholine receptor M1 from rat hippocampus, using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 267.4, ALogP 2.83, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCN)N(Cc2ccccc2)C1=O
InChIKey: XQDYJKGVPIUNAB-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.56, ALogP 3.04, HBA 4, HBD 2, PSA 95.74, QED 0.53
Compound (SMILES): NCCC[C@H]1C(=O)N([C@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1
InChIKey: RWBQODAOKRESHU-RBUKOAKNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.52, ALogP 2.38, HBA 4, HBD 2, PSA 109.73, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(O)nn2)cc1
InChIKey: KLWAIVHFGCYFDO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 266.28, ALogP 1.02, HBA 6, HBD 1, PSA 89.38, QED 0.89
Compound (SMILES): CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccnc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O
InChIKey: YQYDZWKJUWHUEW-ATAZIPLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV-1 protease was evaluated
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 643.85, ALogP 2.39, HBA 9, HBD 3, PSA 141.17, QED 0.34
Compound (SMILES): C#CCN(Cc1c(C)[nH]c2nc(N)nc(O)c12)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1
InChIKey: PUEUCBLYFYFFHQ-MRXNPFEDSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Compound was evaluated for the inhibition at a given concentration against Lactobacillus casei Thymidylate synthase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 480.48, ALogP 1.24, HBA 8, HBD 6, PSA 194.76, QED 0.23
Compound (SMILES): CC[C@](Cc1c[nH]c2ccccc12)(NC(=O)OCc1cc2ccccc2o1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: YERXIJJJNBAPNJ-JCOAXYOVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of specific binding at tachykinin receptor 1
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 509.61, ALogP 6.41, HBA 4, HBD 3, PSA 96.36, QED 0.21
Compound (SMILES): O=C(CCC1CCN(Cc2cccc(F)c2)CC1)c1ccc2c(c1)CCN2
InChIKey: HJLYQXGLGFBWQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase (AChE)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 366.48, ALogP 4.67, HBA 3, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2Nc2ccccc2)nn1-c1cccc(C(F)(F)F)c1
InChIKey: PFKJMKHJAZLOPK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human neuropeptide Y receptor type 5 (NPY5) in HEK 293 cell line assayed by using [125I]PYY as radioligand
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 436.44, ALogP 6.2, HBA 4, HBD 2, PSA 58.95, QED 0.39
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)CCN2
InChIKey: RTDPVOSMBHIAJV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase
Measurement: IC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 348.49, ALogP 4.53, HBA 3, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(Cl)cc1-2
InChIKey: HYYWEADLXVTLIU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 246.7, ALogP 2.91, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): Cc1nc(O)c2c(n1)CCc1ccc(F)cc1-2
InChIKey: UVGQQPTVMPIEFR-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Activity against human thymidylate synthase (TS)
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 230.24, ALogP 2.4, HBA 3, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
InChIKey: AIJIQCBYMBZLJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonistic activity towards 5-hydroxytryptamine 6 receptor
Measurement: Kd = 1.318 nM (pChEMBL 8.880000114440918)
Descriptors: MW 358.46, ALogP 2.99, HBA 5, HBD 0, PSA 51.54, QED 0.68
Compound (SMILES): Nc1nc(O)c2c(ccc3ccc(Br)c(N)c32)n1
InChIKey: XEOQLLOHKNZVQZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Tested for inhibition against thymidylate synthase (TS) in human
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 305.13, ALogP 2.42, HBA 5, HBD 3, PSA 98.05, QED 0.44
Compound (SMILES): CC(=O)c1ccccc1OC[C@@H]1CCCN1C
InChIKey: VCBMDGCHNYEHPR-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 3333 nM (pChEMBL 5.480000019073486)
Descriptors: MW 233.31, ALogP 2.36, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CN1CCC[C@H]1COc1ccccc1C(F)(F)F
InChIKey: PENZVEJSWQNPQI-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor subunit alpha-10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLB5
Assay: Binding affinity against neuronal nicotinic acetylcholine receptor(nAChR) by using [3H]cytisine as radioligand in whole rat brain
Measurement: Ki = 2433 nM (pChEMBL 5.610000133514404)
Descriptors: MW 259.27, ALogP 3.18, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): NCCCCC[C@@H]1C(=O)N([C@H](CC2CCCCC2)C(N)=O)C(=O)N1Cc1ccccc1
InChIKey: OFDDOIJLSADLGL-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for [3H]- pentazocine at sigma opioid receptor
Measurement: Ki = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.58, ALogP 3.16, HBA 4, HBD 2, PSA 109.73, QED 0.42
Compound (SMILES): CC(CNC(=O)c1cc(Br)ccc1N)Cn1ccnc1
InChIKey: NGROOTTYSSTRKA-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 337.22, ALogP 2.29, HBA 4, HBD 2, PSA 72.94, QED 0.82
Compound (SMILES): CC(CCNC(=O)c1cc(Cl)ccc1N)n1ccnc1
InChIKey: LTLUXKSISCABLE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Tested for inhibition of thromboxane synthetase from spontaneously hypertensive rats
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.77, ALogP 2.5, HBA 4, HBD 2, PSA 72.94, QED 0.83
Compound (SMILES): c1ccc(C2CCNC2)cc1
InChIKey: PRRFFTYUBPGHLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor using [3H]ketanserin
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 147.22, ALogP 1.76, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIKey: GSDSWSVVBLHKDQ-SNVBAGLBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.37, ALogP 1.54, HBA 6, HBD 1, PSA 75.01, QED 0.87
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(O)nn1
InChIKey: ZICCKDUVBPQRQT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.25, ALogP 1.01, HBA 5, HBD 1, PSA 80.15, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(O)nn2)cc1
InChIKey: SGMDNRFRSNYBCA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant Aldose reductase in streptozotocin diabetic rat
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 250.28, ALogP 1.32, HBA 5, HBD 1, PSA 80.15, QED 0.87
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cccc(C(F)(F)F)c1)c1cc2ccccc2[nH]1
InChIKey: JCVPGEPDMBZOOF-XUVLUSBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 764.81, ALogP 5.48, HBA 6, HBD 6, PSA 179.3, QED 0.08
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC(Cc1ccccc1)[C@@H](O)CCC(=O)NC(c1cc2ccccc2[nH]1)C1CCCCC1
InChIKey: XEUCNQHLDXXTQV-XUVLUSBKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV-1 protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 702.86, ALogP 5, HBA 6, HBD 6, PSA 179.3, QED 0.09
Compound (SMILES): CN(C(=O)c1ccccc1)[C@@H](CCCN=C(N)N)C(=O)NCC1=CC(CC(=O)O)C(=O)N(c2ccccc2)CC1
InChIKey: NCXZETWOZDSFLY-GITCGBDTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 548.64, ALogP 1.75, HBA 5, HBD 4, PSA 171.42, QED 0.14