lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Concentration required to inhibit cytochrome P450 3A4.
Measurement: IC50 = 65400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): CN(C)CCCCCCOc1ccc(-n2ccnc2)cc1
InChIKey: FIFQJYUSSPRJIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of cytochrome P450 2D6
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 287.41, ALogP 3.37, HBA 4, HBD 0, PSA 30.29, QED 0.66
Compound (SMILES): CCCCCCCCc1ccc(CC[C@H](N)C[C@@H](O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-OALUTQOASA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: LCWWOMJWYGNKJF-IARZGTGTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 772.74, ALogP 3.39, HBA 8, HBD 6, PSA 178.2, QED 0.14
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: QMTWRDGSYLQRRX-IARZGTGTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: DQLDJYJWPVFOFC-REUBFRLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 1787 nM (pChEMBL 5.75)
Descriptors: MW 704.75, ALogP 2.38, HBA 8, HBD 6, PSA 178.2, QED 0.19
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(O)P(=O)(O)O)cc1
InChIKey: PGLFYYYVMFEVNN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 371.46, ALogP 3.74, HBA 3, HBD 4, PSA 103.78, QED 0.31
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCS(=O)(=O)O)cc1
InChIKey: ATISRFOLHJLTMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 355.54, ALogP 4.13, HBA 3, HBD 2, PSA 80.39, QED 0.41
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CC(=O)O)cc1
InChIKey: UDEAYIGFOWYIGY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 305.46, ALogP 4.32, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)CCC(=O)O)cc1
InChIKey: UUODWPRHRNIITI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 319.49, ALogP 4.71, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: KWEQEHOPDHARIA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 measured by ability to displace [125I]- A II from its specific binding site in rat liver membrane
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.51, ALogP 5.47, HBA 3, HBD 0, PSA 56.46, QED 0.66
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIKey: VPOTWSUIDKEOHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 276.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 460.62, ALogP 6.55, HBA 4, HBD 0, PSA 58.97, QED 0.44
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O
InChIKey: ZYIMYAJZHPOFQU-IVMMDQJWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCc2ccccc21)NO
InChIKey: LGRKPVBTQGGKSY-CRAIPNDOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 354.41, ALogP 2.25, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ccc(Cl)cc3Cl)nn(C)c12
InChIKey: GNYSGPZMUULBMF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of (Corticotropin-Releasing Factor Receptor) CRF-stimulated cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.36, ALogP 5.88, HBA 4, HBD 0, PSA 33.95, QED 0.52
Compound (SMILES): C=CCN1CCC(N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C(C)C1
InChIKey: DZIVFTSZIVQCKX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Mu opioid receptor using [35S]GTP-gamma-S, binding assay in guinea pig caudate membranes in unblocked condition
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for binding affinity against human Dopamine receptor D2L
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: ZYIMYAJZHPOFQU-XPKDYRNWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 320.39, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.47
Compound (SMILES): Clc1cccc(N2CCN(CCCc3ccccc3)CC2)c1
InChIKey: LJDXYTBGUJEQSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): Cn1c(=O)[nH]c2ncn(C)c2c1=O
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): COc1ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)cc1
InChIKey: VUKNURXXGDIFMO-ZTNFWEORSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N3CCOCC3)CCCCNC(=O)OCCC[C@@H]2C(=O)NO)cc1
InChIKey: KNGLZBYFVBOFMQ-IARZGTGTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 715.83, ALogP 1.19, HBA 10, HBD 5, PSA 209.54, QED 0.19
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: USDVPRSOSNTZAZ-IARZGTGTSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 706.62, ALogP 3.09, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccc(O)cc1
InChIKey: CHAFUQVXOKHDCA-APWZRJJASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 429.47, ALogP 0.93, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CSc1ccccc1Br)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: ONKQNWHNBOMBCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 777.68, ALogP 6.62, HBA 6, HBD 5, PSA 163.61, QED 0.06
Compound (SMILES): NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCCc1ccccc1)CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YQEMFOGNUTYMTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 694.77, ALogP 6.09, HBA 5, HBD 5, PSA 163.61, QED 0.07
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(I)cc1CO
InChIKey: WDZSPNFWRVITEJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: In vitro binding affinity against monoamine transporter NET (norepinephrine transporter) in LLC-PK1 cell membranes.
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.3, ALogP 4, HBA 3, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Clc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1
InChIKey: NAFPAUNPTMADIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 314.86, ALogP 4.09, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): COc1ccccc1SCC(CP(=O)(O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: YDDMVPLLJTZTQL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 728.81, ALogP 5.86, HBA 7, HBD 5, PSA 172.84, QED 0.06
Compound (SMILES): CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: OFYWYKMCRWMPPQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity for Angiotensin II receptor, type 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 416.49, ALogP 3.99, HBA 6, HBD 2, PSA 109.58, QED 0.45
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cc(C2CC2)[nH]n1
InChIKey: FQJFTSMSJXOYME-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.39, ALogP 4.14, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): O=C(C[C@@H](Cc1ccc2c(c1)OCO2)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: PUKQZUALFZRFQE-KKVAFCGZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 398.42, ALogP 1.24, HBA 6, HBD 4, PSA 117.12, QED 0.43
Compound (SMILES): Cc1ncc2c(n1)C1Oc3c(O)ccc4c3C13CCN(C)C(C4)C3(O)C2
InChIKey: OCIKRCLBDNYUFW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity against human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]-DAMGO as radioligand
Measurement: EC50 = 71.95 nM (pChEMBL 7.139999866485596)
Descriptors: MW 351.41, ALogP 1.41, HBA 6, HBD 2, PSA 78.71, QED 0.75
Compound (SMILES): CCCCC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KJSHBZLXBZYVMR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 367.92, ALogP 7.24, HBA 2, HBD 1, PSA 21.26, QED 0.62
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: CVYMNORESIPOLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 621.92, ALogP 6.19, HBA 7, HBD 3, PSA 106.83, QED 0.12
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(O)ncc2CC3(O)C1C5
InChIKey: LCNCABZWEXDLGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity against human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]-DAMGO as radioligand
Measurement: EC50 = 110.25 nM (pChEMBL 6.960000038146973)
Descriptors: MW 353.38, ALogP 0.81, HBA 7, HBD 3, PSA 98.94, QED 0.64
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(-c4ccccc4)ncc2CC3(O)C1C5
InChIKey: XUUWKSLSKQMXRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity against human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]-DAMGO as radioligand
Measurement: EC50 = 58.42 nM (pChEMBL 7.230000019073486)
Descriptors: MW 413.48, ALogP 2.77, HBA 6, HBD 2, PSA 78.71, QED 0.64
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: QBIRETGBCIAZCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 873.16, ALogP 8.14, HBA 10, HBD 4, PSA 155.14, QED 0.04
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1
InChIKey: ZNXOKLWCOWOECF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro for specific binding of [125I]ET1 to A10 cell expressed in endothelin A receptor
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 473.55, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.48
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(C)Oc1ccc(F)cc1-3
InChIKey: UAXYYPCBGHLJKQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 309.38, ALogP 5.55, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)OC)cc1
InChIKey: XYYYFJUWDFFJAL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman colorimetric assay
Measurement: IC50 = 235.7 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.54, ALogP 5.38, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCc1ccccc1OC
InChIKey: HXDUHTQOUIWFQN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist potency against carbachol induced contractions of isolated guinea pig ileum Muscarinic acetylcholine receptor
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Affinity constant measured against M2 muscarinic receptor in rat heart r
Measurement: Ki = 0.2884 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1124.4
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nn(C)c2c1.O=C(O)/C=C/C(=O)O
InChIKey: WKVCSBFSDHYNAG-WLHGVMLRSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 456.43, ALogP 6.06, HBA 4, HBD 0, PSA 30.29, QED 0.26
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIKey: YAWNVAQKVARTGQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Displacement of 125I-ET1 from pig ETB receptor transfected in grivet COS7 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1.O=C(O)/C=C/C(=O)O
InChIKey: XCYAYLWZCRGKDS-WLHGVMLRSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 448.38, ALogP 5.88, HBA 3, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
InChIKey: WNLPVNSWPNRWQU-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 462.63, ALogP 4.02, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: NMVSNTFENGJBJY-XFAFFCHDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 673.71, ALogP 2.06, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCC)C(=O)OCc1ccccc1
InChIKey: LACTUOLELFMBLS-LHEWISCISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Ability to displace [3H]QNB from HM2 receptor binding to acetylcholine was evaluated by ligand inhibition assay
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 701.05, ALogP 10.06, HBA 6, HBD 2, PSA 110.8, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit using Ac-RLR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 384.25
Compound (SMILES): CCCCC1Oc2ccc(OC)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBYXOMZEWLMKJB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.5, ALogP 6.59, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ACXANRVNFDEJLV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 2046 nM (pChEMBL 5.690000057220459)
Descriptors: MW 333.48, ALogP 6.58, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(CCC(C)C)Oc1ccccc1-3
InChIKey: NVTFLQJKFXTAOZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.5, ALogP 6.83, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CCCCC1Oc2ccc(C)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YKQNBGVCIMLMLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.5, ALogP 6.89, HBA 2, HBD 1, PSA 21.26, QED 0.65
Compound (SMILES): CCCCC1Oc2ccc(F)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: HKKAPCOJXICOAX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 351.47, ALogP 6.72, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1cccc(C[C@H](CC(=O)NO)C(=O)N[C@H]2c3ccccc3C[C@H]2O)c1
InChIKey: ZFCJDZRVAOLEGY-ZTNFWEORSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 384.43, ALogP 1.52, HBA 5, HBD 4, PSA 107.89, QED 0.43
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): CNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: FQRGCXYNQQKTLK-ARNLJNQMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 649.67, ALogP 2.69, HBA 7, HBD 6, PSA 174.96, QED 0.2
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIKey: SOPDPCOBVSOXIM-ZDXQCDESSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 635.64, ALogP 2.43, HBA 7, HBD 6, PSA 188.95, QED 0.2
Compound (SMILES): Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: XZYQBYQGHHGXBC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 210.24, ALogP 3.08, HBA 3, HBD 1, PSA 52.05, QED 0.63
Compound (SMILES): OCCOCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: SPARNWYFZQKTHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.5, ALogP 4.08, HBA 4, HBD 1, PSA 41.93, QED 0.62
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2nc(N)ncc2CC3(O)C1C5
InChIKey: KTEOARIYVZXCNX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity against human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]-DAMGO as radioligand
Measurement: EC50 = 75.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 352.39, ALogP 0.68, HBA 7, HBD 3, PSA 104.73, QED 0.64
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1cccnc1
InChIKey: AHIVDMYTJFPCST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.56, ALogP 4.89, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): CN1CCC23c4c5ccc(O)c4OC2c2n[nH]cc2CC3(O)C1C5
InChIKey: VGCJASRZUDMBDW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonistic activity against human opioid Mu receptor transfected into Chinese hamster ovary (CHO) cells using [3H]-DAMGO as radioligand
Measurement: EC50 = 19.26 nM (pChEMBL 7.710000038146973)
Descriptors: MW 325.37, ALogP 1.03, HBA 5, HBD 3, PSA 81.61, QED 0.67
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
InChIKey: ZBRHTUMWSDPCMI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 410.42, ALogP 1.95, HBA 6, HBD 3, PSA 113.96, QED 0.5
Compound (SMILES): c1ccc2sc(-c3ccncc3)nc2c1
InChIKey: PDSIQRUYAXGTJG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 54500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCNCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: AKCFGSWTIGIRNF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 462.58, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: PVLOMLBAVRLZPH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 463.57, ALogP 6.28, HBA 3, HBD 0, PSA 21.7, QED 0.35
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
InChIKey: SKVXOYIMICHFPV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.52, ALogP 4.41, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3nsnc3c1)CC2
InChIKey: QHTFQZNDPJWDIE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of ligand binding to human delta opioid receptor.
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 379.49, ALogP 2.62, HBA 6, HBD 1, PSA 61.36, QED 0.76
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(Cc1ccc3c(c1)OCO3)CC2
InChIKey: HWOUIMXZGKRMNK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 365.43, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): O=C(OC1CCc2ccccc21)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: SCVQVEVLACTYJB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of human dopamine receptor D3
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 391.47, ALogP 3.24, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): O=C(OCc1cccc(Oc2ccccc2)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: GXLMYIVPJMIMFS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioligand
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 457.53, ALogP 4.54, HBA 5, HBD 1, PSA 71.11, QED 0.61
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: YNPHJHPQIGUKLL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 470.96, ALogP 2.46, HBA 6, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21
InChIKey: ZZUKALQMHNSWTK-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of microsomal fraction of human CYP26A1 expressed in Sf9 cells using 9-cis-RA as substrate preincubated for 5 mins followed by NADPH addition measured after 1 min by HPLC analysis in presence of rat P450 reductase
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 380.48, ALogP 4.98, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.O=C(O)/C=C/C(=O)O
InChIKey: JSJLJATXQGZYCY-WLHGVMLRSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.45, ALogP 6.78, HBA 4, HBD 0, PSA 25.36, QED 0.23
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(=O)O
InChIKey: HSXNVULMYZGNGF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Binding affinity to human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H at 15 degC by ITC method
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 327.42, ALogP 3.45, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](CNC(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)NC(=O)CCC(=O)O
InChIKey: MLJPZDPDIBXWNY-PQQAQFJWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was evaluated for the [Ca2+] mobilization innstably transfected CHO-K1 cell lines expressing human Cholecystokinin type B receptor
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 742.92, ALogP 5.79, HBA 6, HBD 7, PSA 190.75, QED 0.09
Compound (SMILES): C/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: ADPKGIMONMWKST-SWNXQHNESA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Effective concentrations against Retinoic acid receptor RXR-gamma
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 348.49, ALogP 6.19, HBA 1, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)n(C3CCN(Cc4cc5c(cc4Cl)OCO5)CC3)c2c1
InChIKey: PAJSQNJPMJTKTN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 399.88, ALogP 4.27, HBA 6, HBD 1, PSA 59.75, QED 0.71
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1ccccc1CNCCCCCCN(C)CCCCCCCCN(C)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: NEXSUYYCMZKEBX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Tested for affinity constant against M2 muscarinic receptor rat heart using [3H]-NMS
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 742.07, ALogP 8.03, HBA 8, HBD 3, PSA 102.07, QED 0.06
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCc2cccs2)c2ccc(F)cc2)cc1
InChIKey: FUXJAOQVDVQZMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 469.6, ALogP 6.34, HBA 4, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCCOc2ccccc2)c2ccc(F)cc2)cc1
InChIKey: QMNLHOYOYRYELH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 463.57, ALogP 6.54, HBA 3, HBD 0, PSA 21.7, QED 0.34
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCOC1Oc2ccc(Cl)cc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UDYVQHLPMVKSOP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of DHT from human androgen receptor
Measurement: Ki = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 369.89, ALogP 6.43, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)/C=C/c1ccccc1)c1ccccc1CO2
InChIKey: QTZKOUSSPHZWGR-NTCAYCPXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was tested for its binding affinity at Thromboxane A2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 481.6, ALogP 4.69, HBA 5, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@H]12
InChIKey: JRSRZYFBWXHHNX-KKUQBAQOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 6153 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: JRSRZYFBWXHHNX-GSDHBNRESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of CCK binding to Cos-7 cells expressing human cholecystokinin 2 receptor
Measurement: IC50 = 6025 nM (pChEMBL 5.21999979019165)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1)C(=O)NO
InChIKey: UBFGIEDUTRCMEQ-FSSWDIPSSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF(tumor necrosis factor) in human blood
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 471.62, ALogP 3.04, HBA 5, HBD 4, PSA 107.53, QED 0.22
Compound (SMILES): O=C(OCc1ccc2c(c1)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: JLXVYABMIOJJCA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1A vasopressin receptor
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 2.48, HBA 6, HBD 1, PSA 80.34, QED 0.84
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC2(CC1)C(=O)NCN2c1ccccc1
InChIKey: ZPHNPDOWNMOBPA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 443.89, ALogP 3.13, HBA 6, HBD 1, PSA 80.34, QED 0.78
Compound (SMILES): CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)OCc3cc4c(cc3Cl)OCO4)CC2)C1=O
InChIKey: MGQWBNMDNGXQQY-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of human dopamine receptor D5
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 514.97, ALogP 2.59, HBA 7, HBD 1, PSA 100.65, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cc2c(cc1CN1CC=C(n3c(O)nc4ccccc43)CC1)OCO2
InChIKey: BHTTXYGCLABXEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of human 5-hydroxytryptamine 7 receptor
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.39, ALogP 3.13, HBA 8, HBD 1, PSA 102.89, QED 0.54
Compound (SMILES): CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)c(O)c2)c(O)cc1O
InChIKey: FEALTYYKRMRXTG-QPJJXVBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 340.38, ALogP 3.91, HBA 5, HBD 4, PSA 97.99, QED 0.29
Compound (SMILES): Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
InChIKey: PXWAOPCHLIOXQZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine receptor D1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.81, ALogP 3.3, HBA 6, HBD 2, PSA 68.54, QED 0.66
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(c1c(O)nc2cc(Cl)ccc2c1O)C1CC1
InChIKey: MXEFWCFPCLDOOG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 263.68, ALogP 2.89, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2cc3c(cc2Cl)OCO3)CC1
InChIKey: QETCNYZNLBVXLI-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibition of human ORL1 orphanin receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.85, ALogP 3.96, HBA 6, HBD 1, PSA 59.75, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SUEBJDNLBVTIQP-LLVKDONJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain expressed in Escherichia coli BL21 (DE3) by isothermal titration colorimetry
Measurement: Kd = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 302.35, ALogP 0.5, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(NCCCn1c(O)nc2ccccc21)OCc1cc2c(cc1Cl)OCO2
InChIKey: JJXREGYWYMPRSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against A1 adenosine receptor
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.82, ALogP 3.44, HBA 7, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: RJKVTCBRUQDHFV-PKLMIRHRSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 372.4, ALogP 2.96, HBA 4, HBD 4, PSA 121.88, QED 0.33
Compound (SMILES): CCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WXQWUAYKXPTRAM-GMUIIQOCSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 400.46, ALogP 3.74, HBA 4, HBD 4, PSA 121.88, QED 0.28
Compound (SMILES): CN(CCSC1c2ccccc2COc2ccc(C(=O)O)cc21)S(=O)(=O)c1ccccc1
InChIKey: GODBHXSVNOESLI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Inhibitory effect against thromboxane A2 synthase binding to bovine platelets
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.58, ALogP 4.42, HBA 5, HBD 1, PSA 83.91, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CO2
InChIKey: WBPHAIFIMCCUJM-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Compound was tested for its inhibitory activity against TXA2 synthase obtained from bovine platelet microsomes
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 455.56, ALogP 4.08, HBA 5, HBD 2, PSA 92.7, QED 0.52
Compound (SMILES): O=C(NCCN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: CZMZTJBQMHRZQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 476.57, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): Fc1ccc(C(OC2CC3CCC(C2)N3CCOCCN2CCOCC2)c2ccc(F)cc2)cc1
InChIKey: ABQQJUQDHRDZGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at muscarinic M1 receptor in rat brain by [3H]pirenzepine displacement.
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.6, ALogP 4.42, HBA 5, HBD 0, PSA 34.17, QED 0.46
Compound (SMILES): CCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: LQTGIRMBAYSEJU-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand; Not determined
Measurement: EC50 = 645.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.41, ALogP 2.46, HBA 4, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(C)c(CCC(=O)O)n(C)c1C
InChIKey: OSPNFBMKODBJJE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.54, ALogP 5.76, HBA 3, HBD 1, PSA 59.3, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: XGYCMNDXIOZMGJ-FERBBOLQSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 408.52, ALogP 4.02, HBA 4, HBD 4, PSA 121.88, QED 0.19
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)[C@@H](N)COP(=O)(O)O.O=C(O)C(F)(F)F
InChIKey: BVDDKKFUHSGVTL-NTISSMGPSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 1606 nM (pChEMBL 5.789999961853027)
Descriptors: MW 380.47, ALogP 3.24, HBA 4, HBD 4, PSA 121.88, QED 0.23