lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: OOQBBAVUQUYUQX-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 427.36, ALogP 5.13, HBA 4, HBD 3, PSA 86.88, QED 0.53
Compound (SMILES): CCOCC(=O)N[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: HYWPXXBTQVOOKE-INIZCTEOSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 445.54, ALogP 3.3, HBA 7, HBD 2, PSA 94.09, QED 0.63
Compound (SMILES): CCCC(=O)N[C@H]1CCc2cc(OC(C)=O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: SWVBZOVKLJYOHX-SFHVURJKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.58, ALogP 4.28, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CCCC(=O)N[C@H]1CCc2cc(OC(=O)CCC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: IBDMGJVHUXNTOR-IBGZPJMESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.63, ALogP 5.06, HBA 7, HBD 1, PSA 90.93, QED 0.29
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(F)cc1
InChIKey: SVEGIYPSJMZQHS-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 325.43, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc([N+](=O)[O-])cc1
InChIKey: PHISTALAMDWUTJ-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 352.43, ALogP 4.02, HBA 4, HBD 1, PSA 66.61, QED 0.67
Compound (SMILES): CCCC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: NXMUVIPICRBKOW-SFHVURJKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.58, ALogP 4.28, HBA 7, HBD 1, PSA 90.93, QED 0.37
Compound (SMILES): CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2
InChIKey: FHROLVKJTGAQLL-SFHVURJKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 487.57, ALogP 4.5, HBA 8, HBD 1, PSA 100.16, QED 0.18
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-LHHVKLHASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using dextromethorphan as substrate by EROD assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MZYDFYKGCPLSCB-AGRNAASLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 1791.11
Compound (SMILES): CN1CCC[C@H]1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIKey: RFEJUZJILGIRHQ-XRIOVQLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 162.24, ALogP 1.85, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2cncc3ccccc23)c1)c1ccccc1NCc1ccncc1
InChIKey: IGMQBINYIPIDJQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: In vitro inhibition of Vascular endothelial growth factor receptor 1 (VEGFR-1) expressed in baculovirus
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 430.51, ALogP 6.16, HBA 4, HBD 2, PSA 66.91, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc([N+](=O)[O-])ccc3c1=O)CC2
InChIKey: GVALHBYTVPPPRH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): CC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: KXRSPPJNBKIQMW-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 457.15, ALogP 5.27, HBA 4, HBD 0, PSA 46.84, QED 0.54
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NHZQUBBECJWSBV-CFXZIQGZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1637.99
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(C(C)(C)C)cc1
InChIKey: JBXUCKVGAYPPEH-LAMXGVLKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
Descriptors: MW 363.55, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(C#N)cc1
InChIKey: DIXGQFUDBUDPFA-YDFBLROQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 332.45, ALogP 3.99, HBA 3, HBD 1, PSA 47.26, 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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: DOBUMMJIGJNUMP-ANRTWLEFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1595.91
Compound (SMILES): Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 411.79, ALogP 6.64, HBA 3, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
InChIKey: QYQDKDWGWDOFFU-IUODEOHRSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 525.64, ALogP -0.65, HBA 13, HBD 3, PSA 172.46, QED 0.26
Compound (SMILES): Oc1[nH]c(Nc2cccc(OC(F)(F)F)c2)nc2ncnc1-2
InChIKey: WZTKEJACURKJOE-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.22, ALogP 2.65, HBA 6, HBD 3, PSA 95.95, QED 0.69
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1cccc(I)c1
InChIKey: UYQXRUATKWUDKU-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 27.22 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(Cl)cc1
InChIKey: XGYPBFPHEKSIHI-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 341.88, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(Oc1ccccc1C(=O)O)c1ccccc1O
InChIKey: WVYADZUPLLSGPU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.23, ALogP 2.31, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): CC(C(=O)O)c1cccc(Oc2ccccc2)c1
InChIKey: RDJGLLICXDHJDY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: DRUGMATRIX: Cyclooxygenase COX-1 enzyme inhibition (substrate: Arachidonic acid)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 242.27, ALogP 3.67, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N2CCOCC2)cc1
InChIKey: KPROWBOLRNTBEQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.75, ALogP 5.17, HBA 6, HBD 2, PSA 114.53, QED 0.26
Compound (SMILES): COc1cc(CCc2cccc(OC)c(=O)c2)cc(OC)c1OC
InChIKey: PRYCTZPJGHQBNV-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Compound was evaluated for in vitro inhibitory activity against polymerization of tubulin into microtubules isolated from bovine brain at 1 mg/mL tubulin concentration
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 330.38, ALogP 2.87, HBA 5, HBD 0, PSA 53.99, QED 0.78
Compound (SMILES): Cc1cnc(C(=O)O)c[n+]1[O-]
InChIKey: DJQOOSBJCLSSEY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 154.12, ALogP -0.28, HBA 3, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C=C(Cl)/C=C/[C@@H](O)C(C)C(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O)C[C@H](/C=C\CCC[C@H]7O[C@](O)(C[C@H](O)[C@H]7C)[C@H]2O)C6)O5)O4)O3)[C@@H]1O
InChIKey: HAOCRCFHEPRQOY-JKTUOYIXSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Compound was tested for its ability to inhibit the glutamate induced polymerization of tubulin
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1235.94
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccncc1
InChIKey: ITYFHVLIAPNWSK-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 440.54, ALogP 3.09, HBA 5, HBD 4, PSA 120.42, QED 0.33
Compound (SMILES): COc1cc(CCc2cccc(SC)c(=O)c2)cc(OC)c1OC
InChIKey: YLIMZGOQUAVNLQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Compound was evaluated for in vitro inhibitory activity against polymerization of tubulin into microtubules isolated from bovine brain at 1 mg/mL tubulin concentration
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.45, ALogP 3.58, HBA 5, HBD 0, PSA 44.76, QED 0.72
Compound (SMILES): CSc1cccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(Cl)c4c3)c2)c1
InChIKey: HVTQPTZXQAGQNN-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.08, ALogP 6.47, HBA 5, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): CN(CCc1ccc(I)cc1)CCN1CCCC1
InChIKey: FHHSUJBNYZMYEI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.27, ALogP 2.86, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)Nc1ccccc1
InChIKey: JGLOGDIUSBZLOV-DENIHFKCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.56, ALogP 3.69, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCCC1
InChIKey: WTMNDZGXJUPIBE-DENIHFKCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 445.6, ALogP 3.5, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cc(NCC2CC2)c2[nH]nc(Cl)c2c1)c1ccc(Cl)cc1
InChIKey: WZSUZPBMPKWIPS-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 411.31, ALogP 4.49, HBA 4, HBD 3, PSA 86.88, QED 0.56
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: VYBSLMWVJPILSL-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.33, ALogP 4.74, HBA 4, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3cccc(C(F)(F)F)c3)c2)cc2c(Cl)[nH]nc12
InChIKey: KDYUUDKRTZNGOP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 522.98, ALogP 6.77, HBA 4, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): CN(CCc1cccc(I)c1)CCN1CCCC1
InChIKey: ZEXAWTKRIHYTFO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 358.27, ALogP 2.86, HBA 2, HBD 0, PSA 6.48, QED 0.72
Compound (SMILES): CN(CCN1CCCC1)Cc1cccc(I)c1
InChIKey: CLVBMDMZMOKDKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 344.24, ALogP 2.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(CCc1cccc(Br)c1)CCN1CCCC1
InChIKey: BVKIRWQJJUCRGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 311.27, ALogP 3.02, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CN(CCN1CCCC1)Cc1ccccc1I
InChIKey: JNBLMKRBAOYRGF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity was evaluated against sigma-1 binding site in guinea pig, using [3H]- -(+)- Pentazocine
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.24, ALogP 2.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(N(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: ZQWPDVNFHFFPFP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 604.71, ALogP 5.4, HBA 5, HBD 2, PSA 105.3, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-BPUDTRNYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: URGYPDKRIKINRO-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.64, ALogP 4.32, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc2c(Cl)[nH]nc12
InChIKey: RCCKJVSWJIPUFI-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.98, ALogP 6.77, HBA 4, HBD 3, PSA 86.88, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)cc2c(Cl)[nH]nc12
InChIKey: LSNKWEWHGABPNH-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.26, ALogP 3.63, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): CC1(C)CC=C(c2ccc(Cl)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: KVOZBEGIILRVTE-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 412.92, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](O)C(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: NXKGLSOWQLOKML-FPNNDXFKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.68, ALogP 3.93, HBA 5, HBD 5, PSA 127.76, QED 0.17
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: VHDLIHHMSRFRJB-IEBWSBKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 419.57, ALogP 2.97, HBA 4, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC1CCCC1
InChIKey: OFJQHDDSKOHCOJ-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 431.58, ALogP 3.11, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccncc3)c2)cc2c(Cl)[nH]nc12
InChIKey: FSEOGVZURXHECV-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.97, ALogP 5.15, HBA 5, HBD 3, PSA 99.77, QED 0.36
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)ccc1F
InChIKey: ITMLFPQURMGHPP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 487, ALogP 6.2, HBA 4, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): Cc1n[nH]c2c(NCC(C)C)cc(NS(=O)(=O)c3cccc(-c4cccc(C(F)(F)F)c4)c3)cc12
InChIKey: MCDQHDQMKUTBQE-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 502.56, ALogP 6.43, HBA 4, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)ccc1Cl
InChIKey: VISYVVLIERMOFU-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 503.46, ALogP 6.71, HBA 4, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): Cc1n[nH]c2c(NCC(C)C)cc(NS(=O)(=O)c3cccc(-c4ccncc4)c3)cc12
InChIKey: BDHXGZJGAYRSPJ-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.55, ALogP 4.8, HBA 5, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)ccn1
InChIKey: PPEKMCUUWOJPKO-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 470, ALogP 5.46, HBA 5, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(O)c(OC)c(OC)c1-2
InChIKey: NXDMYKGVXGOJAI-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 384.43, ALogP 2.6, HBA 6, HBD 3, PSA 96.89, QED 0.75
Compound (SMILES): O=C1NNC(=O)c2ccccc2SSc2ccccc2C(=O)NNC(=O)c2ccccc2SSc2ccccc21
InChIKey: ZFFCQXUXSGUXST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 604.76, ALogP 5.75, HBA 8, HBD 4, PSA 116.4, QED 0.19
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)C(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: HFPPQCYDRVNGJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X was determined
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.46, ALogP 5.3, HBA 5, HBD 2, PSA 98.29, QED 0.37
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccc(O)cc1
InChIKey: JPSKDACFMPXNMN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Concentration required to displace [125I]Bolton-Hunter CCK-8 from human Cholecystokinin type A receptor stably expressed in CHO-K1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 577.64, ALogP 5.04, HBA 5, HBD 3, PSA 122.29, QED 0.27
Compound (SMILES): CC(=O)Cc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: HYPWJFJGJZTCJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X was determined
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.41, ALogP 4.67, HBA 5, HBD 2, PSA 98.29, QED 0.43
Compound (SMILES): O=C(NNC(=O)c1ccccc1SSc1ccccc1C(=O)NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: LLSCXYAYBZEUTP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 606.78, ALogP 5.21, HBA 8, HBD 6, PSA 116.4, QED 0.1
Compound (SMILES): O=C(NNC(=O)c1ccccc1S)c1ccccc1S
InChIKey: BCDWFVITTFIUNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase (pre-incubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 304.4, ALogP 2.34, HBA 4, HBD 4, PSA 58.2, QED 0.51
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4[nH]ncc4c3)cccc12
InChIKey: RYRAGLMVRDILCC-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.45, ALogP 3.58, HBA 4, HBD 2, PSA 78.09, QED 0.58
Compound (SMILES): Cc1n[nH]c2ccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)cc12
InChIKey: IFWGXCOHSNJUQF-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 380.47, ALogP 3.89, HBA 4, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N3CCCCC3)c2)c1F
InChIKey: MUKKUGPSIYHYMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X was determined
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 438.48, ALogP 5.53, HBA 5, HBD 2, PSA 84.46, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: IFBHRQDFSNCLOZ-YBXAARCKSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21(DE3) incubated for 30 to 60 mins by fluorescent polarization assay
Measurement: IC50 = 61900 nM (pChEMBL 4.210000038146973)
Descriptors: MW 301.25, ALogP -1.23, HBA 8, HBD 4, PSA 142.52, QED 0.4
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCCC1
InChIKey: QFNTWMUHQSWSOL-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 474.69, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.22
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1ccncc1
InChIKey: BCHMBMLRSWAURC-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): NCCCNCCCCCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)c1cccnc1
InChIKey: ZTBYLLNUDGMDBE-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 469.63, ALogP 2.52, HBA 6, HBD 5, PSA 129.37, QED 0.23
Compound (SMILES): CCN(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: CCYYQYZNHPGFSQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.17, ALogP 5.75, HBA 4, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: VPBIUZFMQNNLBC-FABQOPTDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 636.93, ALogP 5.61, HBA 6, HBD 3, PSA 111.46, QED 0.18
Compound (SMILES): CC1(C)CC=C(c2ccc(C(F)(F)F)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: IJTAKWJCOFQAIB-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 446.47, ALogP 6.92, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CNC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: KQUYKWFSFJTMRI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.17, ALogP 5.07, HBA 4, HBD 1, PSA 58.87, QED 0.58
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)S(C)(=O)=O)c3Cl)cccn2c1Br
InChIKey: QFUGOGKWEHHYEN-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 493.21, ALogP 4.69, HBA 5, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: RMPOMJNWSMWXRV-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 462.68, ALogP 3.4, HBA 5, HBD 5, PSA 116.48, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-JVVMDBNWSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)Nc1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: XDSZVQPOGYFKKP-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 443.13, ALogP 5.25, HBA 4, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cc1ccc(CN2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)cc1
InChIKey: JTILOIPWOQLSIM-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 321.46, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1I
InChIKey: KGTFDUZBEQXSEP-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 929.72 nM (pChEMBL 6.03000020980835)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCN(C(C)=O)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: XAMHWFZLNYREBB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.18, ALogP 5.66, HBA 4, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCc3cc(OC)c(OC)cc3C2)cc1
InChIKey: UEKORVCUZHVIDZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 512.65, ALogP 4.99, HBA 7, HBD 0, PSA 59.83, QED 0.32
Compound (SMILES): COc1cc(C(=O)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2cccnc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: CGVWPQOFHSAKRR-NDEPHWFRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 603.72, ALogP 5.02, HBA 9, HBD 0, PSA 117.15, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc(N)cc3c1=O)CC2
InChIKey: OMIPYLXEHUBELO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 499.62, ALogP 3.79, HBA 8, HBD 1, PSA 85.85, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: TZEWXOHDOBPQQZ-DPNNOFEESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 547.49, ALogP 5.93, HBA 5, HBD 2, PSA 68.17, QED 0.22
Compound (SMILES): CCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: LYBDMWJVVFGHQB-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.18, ALogP 5.66, HBA 4, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: SPVJCKMDCFPHSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.41, ALogP 4.72, HBA 4, HBD 1, PSA 44.81, QED 0.56
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NFALCSTYLUFIHX-TWAFHRHTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 1496.78
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: OETKRDJJNWJFOP-OUBBGVQJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1409.7
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)NCCCCCCC(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: PJYRVPYAOGNVBV-CHGQEIDXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1623.97
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(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VEIVGAZRXCMCGI-QLTPMWFJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1670.93
Compound (SMILES): CCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: FXSUUKJYFJRRCW-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 420.6, ALogP 2.22, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: FAAVUZJXYXGQAR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 422.36, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): CC(C)c1ccc(COc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)cc1
InChIKey: XENSBHMTRQEVRN-OKCVXOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 472.97, ALogP 6.67, HBA 4, HBD 2, PSA 70.92, QED 0.23
Compound (SMILES): Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: XOZLRRYPUKAKMU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 245.33, ALogP 2.3, HBA 4, HBD 1, PSA 38.96, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc(CC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: ZASDJLSCTCHCRI-ALQBTCKLSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 575.5, ALogP 5.5, HBA 5, HBD 2, PSA 85.24, QED 0.23
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc([N+](=O)[O-])cc3c1=O)CC2
InChIKey: NYPGJZWAUHDNPD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 529.6, ALogP 4.11, HBA 9, HBD 0, PSA 102.97, QED 0.25
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1
InChIKey: LNAUHJFPPUQFSP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 436.38, ALogP 4.33, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LNJYRDUSWBJTCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 389.5, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C(N/N=C/c1ccc(N(C(=O)C2CCCC2)C(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: BMZXXAOCEGOJRW-KCSSXMTESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 532.04, ALogP 6.2, HBA 5, HBD 2, PSA 99.07, QED 0.22
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(Cl)c1OCCN1CCc2ccccc2C1
InChIKey: JTGPVPLLDRCVSR-WKULSOCRSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.41, ALogP 4.91, HBA 6, HBD 2, PSA 83.39, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-ZFJSRUIDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CC(C)(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: WQVQASAGIHVFJO-ZJSXRUAMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.62, ALogP 4.68, HBA 3, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): N#Cc1cc(C(=O)N/N=C/c2ccc(N(C(=O)C3CCCC3)C(=O)C3CCCC3)c3ccccc23)ccc1O
InChIKey: BHMNOLWSFZMLPS-HNSNBQBZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 522.61, ALogP 5.42, HBA 6, HBD 2, PSA 122.86, QED 0.25