lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(CCc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: JTAAVCLLJKZKRA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 508.56, ALogP 3.85, HBA 4, HBD 4, PSA 129.72, QED 0.26
Compound (SMILES): NC(Cc1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: XNPYGVCNHOXQRJ-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.53, ALogP 3.46, HBA 4, HBD 4, PSA 129.72, QED 0.29
Compound (SMILES): O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-RITPCOANSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of [3H]Glu binding to rat N-methyl-D-aspartic acid receptor 2A
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
Compound (SMILES): Nc1nc(N)c2c(Cl)c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: PFAJRSFHQCUKQB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 472.89, ALogP 2.11, HBA 8, HBD 6, PSA 193.55, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(=O)NS(=O)(=O)c2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: NBWTVIDZFDKIRD-SUEVPKHKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% human serum albumin
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2471.79
Compound (SMILES): NC(c1ccccc1)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: ZCWSCSISGQAJNC-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 480.5, ALogP 3.59, HBA 4, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): CSCCC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: UHZNWYUJVMGIPV-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 478.55, ALogP 2.97, HBA 5, HBD 4, PSA 129.72, QED 0.33
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-WYMLVPIESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against Retinoic acid receptor beta
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CC(C(=O)O)[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: ZKBDEKURRYVARD-TYICEKJOSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity measured by using [3H]5,7-dichlorokynurenic acid (DCKA) for the glycine binding site of NMDA receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 353.17, ALogP 1.66, HBA 4, HBD 2, PSA 92.16, QED 0.8
Compound (SMILES): OCC(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: VBSAGPWININOEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.28, ALogP 3.44, HBA 6, HBD 3, PSA 83.2, QED 0.47
Compound (SMILES): CO/N=C(\C)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BMSRGMVSRAZTFD-XHMOQMQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 352.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1)C1CCCC1
InChIKey: WBUUCFXMYXIAKM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 377.53, ALogP 5.62, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory activity against fatty acid amide hydrolase (FAAH)
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17
Compound (SMILES): Cc1c(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(O)c12
InChIKey: PWDUHBWWDCSSPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 453.46, ALogP 1.89, HBA 8, HBD 6, PSA 187.76, QED 0.28
Compound (SMILES): Nc1nc(=O)c2cc(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2[nH]1
InChIKey: MXBUWHDMZGKTHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.43, ALogP 1.17, HBA 7, HBD 6, PSA 187.5, QED 0.28
Compound (SMILES): Nc1nc(O)c2c(Cl)c(NCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: GBFUWHPCXNMVFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 473.87, ALogP 2.23, HBA 8, HBD 6, PSA 187.76, QED 0.27
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIKey: RSLROHSQFVXOLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.47, ALogP 6.04, HBA 4, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1cccs1
InChIKey: CHQKWUIJHAGTDS-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity to CB1 cannabinoid receptor using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 399.64, ALogP 7.51, HBA 2, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1
InChIKey: JNWQHLUYBJFULU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity was determined from the inhibition of contraction of guinea pig ileum which has Muscarinic acetylcholine receptor M2 subtype.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 412.53, ALogP 3.94, HBA 5, HBD 0, PSA 59.08, QED 0.58
Compound (SMILES): CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: WFXACEPWPCLBGC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar cells from that of rat ileum contained the M2 receptor subtypes
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 341.45, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CN(C)CCn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: PUGPTATVELXSCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 410.32, ALogP 4.65, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: QHAWLYRLLOXJAY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 353.22, ALogP 4.63, HBA 4, HBD 1, PSA 42.74, QED 0.57
Compound (SMILES): c1ccc(-c2ccccn2)nc1
InChIKey: ROFVEXUMMXZLPA-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 156.19, ALogP 2.14, HBA 2, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): c1cnc2c(c1)ccc1cccnc12
InChIKey: DGEZNRSVGBDHLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 180.21, ALogP 2.78, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): CCCC1=NC2(CCSCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: PYPOKAAQTCYXDR-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: The compound was tested for the ability to displace 50% of totally specifically bound [125I]- Ang II from Angiotensin II receptor, type 2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.73, ALogP 5.28, HBA 6, HBD 1, PSA 95.91, QED 0.4
Compound (SMILES): O=P(O)(O)CN[C@@H](CC#Cc1ccccc1F)c1nnn[nH]1
InChIKey: ZVYGKCUEVQFXLW-NSHDSACASA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.24, ALogP 0.55, HBA 5, HBD 4, PSA 124.02, QED 0.47
Compound (SMILES): COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
InChIKey: CJOFXWAVKWHTFT-XSFVSMFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 318.34, ALogP 3.2, HBA 4, HBD 1, PSA 56.84, QED 0.43
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-ZVDOUQERSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of endothelin converting enzyme.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1
InChIKey: RRUNLAIBQVECGY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against TACE.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.36, ALogP 3.34, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NC(=O)CCC4CCCC4)nc32)[C@H](O)[C@@H]1O
InChIKey: VNYJXPNVZRWZAF-QCUYGVNKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 447.5, ALogP 0.07, HBA 10, HBD 5, PSA 177.51, QED 0.39
Compound (SMILES): CC/C(=C(\c1ccccc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1
InChIKey: HJQQVNIORAQATK-DDJBQNAASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha receptor in human MCF7 cells
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 354.45, ALogP 6.15, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2
InChIKey: BUGYDGFZZOZRHP-UHFFFAOYSA-N
Target: Solute carrier family 22 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of 4-(4-(dimethylamino)styryl)-N-methylpyridinium uptake at human OCT1 expressed in HEK293 cells by confocal microscopy
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OTQUGDYVSBJTMY-UGTJMOTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 482.54, ALogP 1.36, HBA 10, HBD 5, PSA 154.65, QED 0.32
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OC(C)CO)c1
InChIKey: WERWDDKHJRXHAF-RNGUFSMASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 520.58, ALogP 4.38, HBA 8, HBD 3, PSA 119.37, QED 0.38
Compound (SMILES): COc1ccccc1CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: WTQFKFWJPRXJSN-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.35, ALogP 2.8, HBA 6, HBD 2, PSA 99.78, QED 0.36
Compound (SMILES): Cc1cc2nc(/C=C/c3cccnc3)[nH]c2cc1C
InChIKey: HBVOFLLJSMHEQA-AATRIKPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Nc1nc(NC(=O)CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQXSQGWCUHTPSZ-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.5, ALogP 0.71, HBA 10, HBD 5, PSA 168.64, QED 0.42
Compound (SMILES): Nc1nc(NC(=O)C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: INLBKVISPUBQHM-UBEDBUPSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.42, ALogP -0.46, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: BPDPDYKJBCCINO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 2, PSA 70.65, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: OCIVKCYXPVPVPT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 241.25, ALogP 1.22, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIKey: ZHMWOVGZCINIHW-FTYOSCRSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Enzyme Activity Assay: Activity of GBA was measured at 37° C. with 4-methylumbelliferyl β-D-glucopyranoside as substrate as reported previously. To determine the IC50 value, the inhibitors were preincubated for 30 min with the enzyme before addition of the substrate mixture. The incubation mixture contained 3 mM fluorogenic substrate, 0.2% (w/v) sodium taurocholate and 0.1% (v/v) Triton X-100 in 150 mM McIlvaine buffer, pH 5.2. After stopping the incubation with excess NaOH-glycine (pH 10.3), we measured fluorescence with a fluorimeter LS 30 (Perkin Elmer) using λex 366 nm and λem 445 nm. Activity of lactase was quantified by measuring liberated glucose from lactase38. In vivo activity of GBA in cells was measured using FDG as substrate and FACS32.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)OC)cc3)nc2c1=O
InChIKey: ODCPSSJTGJRWRN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 358.35, ALogP 1.04, HBA 7, HBD 2, PSA 119.07, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: BOYRWECKNBCGJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 358.35, ALogP 1.34, HBA 6, HBD 3, PSA 130.07, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OC/C=C/c1ccccc1
InChIKey: XGHYFEJMJXGPGN-UYHGDYIZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 321.33, ALogP 3.26, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: HFXAMEWMAYIKHR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Nc1nc(NC(=O)CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RZWYFQWUSTWXOT-XKLVTHTNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 414.42, ALogP -0.41, HBA 10, HBD 5, PSA 168.64, QED 0.36
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1cccnc1
InChIKey: YXYJIJRAAWHSIH-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.58, HBA 6, HBD 2, PSA 103.44, QED 0.28
Compound (SMILES): Cn1c(C(=O)O)cc2ccccc21
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 8100 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 175.19, ALogP 1.88, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCCCCCn1ccnc1
InChIKey: KDUSGJPGTVISRL-QGOAFFKASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.79, HBA 7, HBD 2, PSA 108.37, QED 0.2
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: AFVUFWHJUYVTQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine receptor D2 in rat striatal membranes by [3H]sulpiride displacement.
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.48, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QUHICZCAIBKQSC-YAUKWVCOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The binding affinity on delta-opioid receptor using [3H]- DPDPE as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 663.82, ALogP 4.21, HBA 8, HBD 5, PSA 121.65, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)CO)c1
InChIKey: KBHRSNOQJNLUNL-DULCMVPVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 518.61, ALogP 4.79, HBA 7, HBD 3, PSA 110.14, QED 0.37
Compound (SMILES): CCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: RPKIAWXFDCYUPC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: MJIYDMYTCXKFFM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 560.61, ALogP 2.74, HBA 8, HBD 2, PSA 142.62, QED 0.32
Compound (SMILES): CCN1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: OJXBNCYNASEZSC-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Ability to displace [3H]pirenzepine (pir) from muscarinic acetylcholine receptor M1 in rat cortical tissue.
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 209.25, ALogP 0.8, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): NCC(=O)NCC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QSSOIVBGIOETKQ-FUCLXHLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The binding affinity on delta-opioid receptor using [3H]- DPDPE as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 721.81, ALogP 1.02, HBA 10, HBD 7, PSA 193.84, QED 0.2
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)nc2c1=O
InChIKey: YZDSUMFAGBKOQD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 532.6, ALogP 2.62, HBA 8, HBD 2, PSA 125.55, QED 0.34
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: AARZBDDJPFYPSG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.6, ALogP 2.6, HBA 7, HBD 2, PSA 116.32, QED 0.35
Compound (SMILES): Oc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: JDCULXHGRMPCAM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 227.23, ALogP 1.75, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: YNENWAKWCIYFOE-SMCANUKXSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of PSA (unknown origin)
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 563.61, ALogP 4.63, HBA 7, HBD 1, PSA 110.21, QED 0.22
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: CEDSKJUGADVONS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 362.45, ALogP 5.03, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O.[K+]
InChIKey: JBKCEFFDCPFTNX-UHFFFAOYSA-M
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): Nc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SBJQACFELVSXPD-IWCJZZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: RXFILCYMWCQBBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.22, ALogP 2.64, HBA 4, HBD 2, PSA 83.54, QED 0.75
Compound (SMILES): Fc1ccc2c(CCCN3C4CCC3c3c([nH]c5ccc(F)cc35)C4)noc2c1
InChIKey: FUWBTIWZNWXCRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.44, ALogP 5.28, HBA 3, HBD 1, PSA 45.06, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n1c3ccc(CSCCN(C)C)cc3c3c4c(c5c6cc(CSCCN(C)C)ccc6n2c5c31)C(=O)NC4
InChIKey: PXLLDBDHYSZSQP-ZTALTGERSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of NGF high affinity receptor tyrosine kinase TrkA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 701.91, ALogP 5.24, HBA 11, HBD 2, PSA 101.2, QED 0.14
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@@]1(C)O[C@@H]5C[C@]1(O)C(=O)OC)C(=O)NC3
InChIKey: UFLRHQRKTYVKGB-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5ccccc5n5c4c1n2[C@H]1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: LYFDGRJCBMWOKJ-RIGQTMPJSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of Mixed lineage kinase 3 (MLK3)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 541.63, ALogP 4.91, HBA 8, HBD 2, PSA 94.72, QED 0.31
Compound (SMILES): O=C(CCC1CCCC1)Nc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: UDHHOFDCGWIOCY-CIVUBGFFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.56, ALogP 1.7, HBA 10, HBD 5, PSA 154.65, QED 0.38
Compound (SMILES): Nc1nc(NC(=O)CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KAQHTSLMUQMHLB-IWCJZZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.44
Compound (SMILES): CCNc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: PFZHYDAXUZUAEO-BGIGGGFGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 434.5, ALogP 0.78, HBA 10, HBD 5, PSA 154.65, QED 0.42
Compound (SMILES): COc1c(OC)c(OC(C)=O)c2cc(Cl)ccc2c1OC(C)=O
InChIKey: IFWMVQUGSGWCRP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for the inhibition of lipid peroxidation in bovine brain phospholipid liposomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.74, ALogP 3.36, HBA 6, HBD 0, PSA 71.06, QED 0.63
Compound (SMILES): CN(C)C/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: LUFUGDYIKQCDBZ-PXNMLYILSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): CCn1c(=O)[nH]c2[nH]c(-c3ccccc3)nc2c1=O
InChIKey: CLFCOXMMCBVJJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.54, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: AIUKHSIQGFTDMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 2.19, HBA 4, HBD 2, PSA 92.7, QED 0.88
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCc1ccccc1
InChIKey: DGNPQJDIHXBGJD-SFQUDFHCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.38, ALogP 3.57, HBA 5, HBD 2, PSA 90.55, QED 0.26
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1ccccc1
InChIKey: VSHGPCHQEFUWCE-XNTDXEJSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.32, ALogP 2.79, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(=O)OC)cc4)cc3)nc2c1=O
InChIKey: YKKVZODYHDNTJR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.5, ALogP 2.68, HBA 8, HBD 3, PSA 148.17, QED 0.3
Compound (SMILES): CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: FZSPJBYOKQPKCD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.75, ALogP 2.55, HBA 3, HBD 1, PSA 52.32, QED 0.84
Compound (SMILES): CNC/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: AZFZKANGXPSDEA-NVNXTCNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-DZZYDSNESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to endothelin receptor in the rat heart ventricle.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)nc2c1=O
InChIKey: OKIZRSLVLMFZQA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 2139 nM (pChEMBL 5.670000076293945)
Descriptors: MW 387.4, ALogP -0.02, HBA 7, HBD 4, PSA 142.1, QED 0.43
Compound (SMILES): CCC(CO)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: CICVRMZHTUTILV-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 532.64, ALogP 5.18, HBA 7, HBD 3, PSA 110.14, QED 0.33
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)C(=O)N(C)C)c1
InChIKey: IDRPGYTWDRQQOE-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 559.66, ALogP 4.88, HBA 7, HBD 2, PSA 110.22, QED 0.38
Compound (SMILES): CC(CC(=O)O)NC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: UKHIXBAHBRUVMS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibition of neutral endopeptidase activity in rabbit kidney with 20 nM [3H]D-Ala2-Leu-enkephalin as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.33, ALogP 0.72, HBA 4, HBD 4, PSA 115.73, QED 0.42
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VKWWONDOCUPZRG-NSGJSMTFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Compound was evaluated for the binding affinity to Endothelin B receptor in the porcine cerebellum.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.7, ALogP 0.73, HBA 6, HBD 7, PSA 198.59, QED 0.23
Compound (SMILES): CNC/C=C(/c1ccc(Cl)cc1)c1cccnc1
InChIKey: IJBZBGVEDKSOHI-NVNXTCNLSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.75, ALogP 3.39, HBA 2, HBD 1, PSA 24.92, QED 0.91
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2c1=O
InChIKey: RHXQXXAAGGYVFW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.41, ALogP -0.06, HBA 7, HBD 4, PSA 147.89, QED 0.43
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1ccc(O)c(O)c1
InChIKey: RAHIHNWEZPLHGV-WEVVVXLNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.22, ALogP 1.57, HBA 5, HBD 2, PSA 90.55, QED 0.36
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCC)CC4)cc3)nc2c1=O
InChIKey: SAIMCJSPHKXHRK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 498.54, ALogP 1.56, HBA 8, HBD 2, PSA 142.62, QED 0.48
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1=O
InChIKey: YGOGDSPLTDDFNE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.51, ALogP 0.95, HBA 7, HBD 2, PSA 133.39, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1ccccc1
InChIKey: HKRHZIHACCIQDM-LFIBNONCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat polymorphonuclear leukocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.35, ALogP 3.18, HBA 5, HBD 2, PSA 90.55, QED 0.28
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(CC)CC4)cc3)nc2c1=O
InChIKey: GXXUBSFHBWUPBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 454.53, ALogP 1.42, HBA 7, HBD 2, PSA 116.32, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)O)cc1
InChIKey: VDKFCCZUCXYILI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of CA-9 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 229.26, ALogP 0.36, HBA 3, HBD 2, PSA 83.47, QED 0.78
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(Br)c1)C(=O)O
InChIKey: WJETXDWIILBXCI-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.35, ALogP 3.64, HBA 6, HBD 3, PSA 99.74, QED 0.53
Compound (SMILES): COc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: AAYKUORGNKPQCI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled gastrin binding to gastrin/cholecystokinin type B receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 474.36, ALogP 5.42, HBA 4, HBD 1, PSA 59.91, QED 0.37
Compound (SMILES): C[N+](C)(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C([O-])C(=O)O
InChIKey: WCVUOUODFRTVDL-UHFFFAOYSA-M
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 404.53, ALogP 4.46, HBA 3, HBD 0, PSA 27.69, QED 0.52
Compound (SMILES): CN(CCOc1ccccc1)CC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: QVDSNJHEPXTSHN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 4.31, HBA 4, HBD 0, PSA 30.93, QED 0.57
Compound (SMILES): Nc1nc(NC(=O)/C=C/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: DDCUXRNACUVAKE-HGBQRMJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor in stably transfected HEK cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.41, ALogP -0.33, HBA 10, HBD 5, PSA 168.64, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
InChIKey: JAHHZJFOTROQSY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [3H]prazosin (from CHO cells) as radioligand by radioligand binding assay
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 375.47, ALogP 3.97, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccccc1
InChIKey: KIAHUXDVSURYKM-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 277.3, ALogP 2.19, HBA 3, HBD 2, PSA 83.47, QED 0.9
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NGCFKFBXSAWULW-CXDMSSIXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to endothelin receptor in the rat heart ventricle.
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 837.98, ALogP 1.3, HBA 9, HBD 10, PSA 293.67, QED 0.06
Compound (SMILES): COCC(C)Cc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: HWNXCQQEFQWPHX-NBNHAXFZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 532.64, ALogP 5.44, HBA 7, HBD 2, PSA 99.14, QED 0.36
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2c1=O
InChIKey: QOQGMXBUBIXOLQ-RMKNXTFCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.37, ALogP 1.68, HBA 6, HBD 2, PSA 109.84, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(O)CO)c1
InChIKey: HAZBSXKXEZHGFW-XZYOMFCLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 520.58, ALogP 3.51, HBA 8, HBD 4, PSA 130.37, QED 0.33
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: HOILFXMQYFHUJN-ZDFSRXSCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.31, ALogP -1.42, HBA 8, HBD 1, PSA 144.35, QED 0.36
Compound (SMILES): NC(CCc1ccccc1)[PH](=O)O
InChIKey: BFYOJKDRJIERJF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig recombinant alanyl aminopeptidase after 30 to 60 mins by morrison's equation
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 199.19, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): CCc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: NCGSSSMQVCTNLU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled gastrin binding to gastrin/cholecystokinin type B receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 472.39, ALogP 5.98, HBA 3, HBD 1, PSA 50.68, QED 0.34