lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Displacement of kinase tracer 236 from CDK7/Cyclin H/MAT1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Displacement of kinase tracer 236 from CDK9/Cyclin T1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: In Vitro CDK9/CyclinT Assay: The activity of the compounds described in the present invention can be determined by measuring the phosphorylation of a fluorescently-labeled peptide by human CDK9/CyclinT kinase complex by fluorescent polarization using a commercially available IMAP Screening Express Assay Kit (Molecular devices).Test compounds were diluted in 100% DMSO to 5 mM stock concentration, then further dilutions were made in H2O or 100% DMSO to desirable concentrations.Each reaction consisted of 5 nM enzyme: CDK9/CyclinT (Proqinase cat#0371-0345-1), 400 nM TAMRA-Rbtide (synthetic 15-mer peptide derived from human retinoblastoma tumor suppressor protein labeled with TAMRA dye, Genecust Europe), 12 μM ATP (=Kmapp, Sigma-Aldrich) and kinase buffer: 20 mM MOPS pH 7 (Sigma-Aldrich), 1 mM DTT (Sigma-Aldrich), 10 mM MgCl2 (Sigma-Aldrich), 0.01% Tween 20 (Sigma-Aldrich).For each reaction, 4 or 6 μl containing TAMRA-Rbtide, ATP and kinase buffer were combined with 2 μl diluted compound in H2O or 0.028 μl compound in 100% DMSO. The kinase reaction was started by the addition of 2 μl diluted enzyme. The reaction was allowed to run for 1 hour at room temperature. The reaction was stopped by adding 15 μl IMAP beads (1:400 beads in progressive (100% buffer A) 1× buffer). After an additional 1 hour, fluorescent polarization (Ex: 550-10 nm, Em: 590-10 nm, Dich: 561 nm) was measured using an Analyst GT (Molecular devices).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/CycT1 incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of His-tagged human CDK9/CycT1 incubated for 90 mins by TR-FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Binding affinity to CDK9/CycT1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibitory concentration against human Cyclin E-cyclin-dependent kinase 2 was observed
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Affinity Biochemical interaction: (Radiometric kinase assay (CDK2/cyclin E)) EUB0000650a CDK2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Selectivity interaction (Radiometric kinase assay) EUB0000650a CDK2
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of cyclic dependent kinase 2 (CDK2)/cyclin E
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using ULight MBP peptide as substrate in presence of ATP incubated for 1 hr by FRET based LANCE Ultra KinaSelect screen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1
InChIKey: BIIVYFLTOXDAOV-YVEFUNNKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Displacement of kinase tracer 236 from CDK7/Cyclin H/MAT1 (unknown origin) assessed as dissociation constant incubated for 1 hr by LanthScreen Eu kinase binding assay
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.85, ALogP 3.3, HBA 6, HBD 3, PSA 94.14, QED 0.61
Compound (SMILES): O=C(O)c1ccccc1Cl
InChIKey: IKCLCGXPQILATA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 156.57, ALogP 2.04, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)[nH]n2)CC1
InChIKey: HISHPKCGBGQDHI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.37, ALogP 4.39, HBA 6, HBD 2, PSA 121.98, QED 0.39
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)NO
InChIKey: QCOQJYRPDUMCNP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using (7-amino-4-methyl-coumarin)-Pro-Leu-Gly-Leu-(dinitrophenylamine)-Ala-Arg- NH2 as substrate by fluorimetric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.39, ALogP 2.18, HBA 5, HBD 3, PSA 104.73, QED 0.54
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCC1
InChIKey: SHSBTGZNXOPCNV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 380.4, ALogP 2.32, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): Nc1ccc(-c2nc3ccccc3s2)cn1
InChIKey: IOUXHHSEJFVUMU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.29, ALogP 2.94, HBA 4, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccc(-c2ccc(OC)c(OC)c2)cc1
InChIKey: AAXSMTSTCQSEEA-MOBARQBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.68, ALogP 5.5, HBA 6, HBD 3, PSA 123.73, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(NC(=O)NCCCN2CCC(c3cccc(OC)c3)CC2)c1
InChIKey: NPRPVNMIHUVFLC-SJCQXOIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 591.71, ALogP 5.15, HBA 9, HBD 3, PSA 124.96, QED 0.2
Compound (SMILES): Nc1nc(OCC2CC=CCC2)c2[nH]cnc2n1
InChIKey: RXNXVXFFAAPSTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2-cyclin A
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.29, ALogP 1.67, HBA 5, HBD 2, PSA 89.71, QED 0.8
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)N1c1cccc(N/C(=N/CCCN2CCC(c3ccccc3)CC2)NC#N)c1
InChIKey: LZERAHYBYRQPGL-SJCQXOIGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 585.71, ALogP 4.85, HBA 9, HBD 3, PSA 134.81, QED 0.07
Compound (SMILES): COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1
InChIKey: WAYRGHRXDAAAOU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: In vitro binding affinity against human Adenosine A3 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.44, ALogP 4.12, HBA 8, HBD 1, PSA 78.91, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cnc3occc3c2Cl)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: UFELAQKNFHLHDW-DFZQTQITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 688.27, ALogP 4.27, HBA 8, HBD 4, PSA 131.17, QED 0.18
Compound (SMILES): COC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2CCCCN1C(=O)c2ccccc2C1=O
InChIKey: BPYAQAQBNFJLBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity of compound for Serotonin transporter with [3H]- paroxetine as radioligand in corpus striatum tissue from rat forebrain
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 572.44, ALogP 4.48, HBA 5, HBD 0, PSA 66.92, QED 0.21
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccc3ccccc3c1)c1ccccc1CO2
InChIKey: HELIPPDLLRTGTL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.62, ALogP 5.23, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): C[N+](C)(C)c1ccc(CC(=O)OCCCCCCCCCn2ccc3ccccc32)cc1.[I-]
InChIKey: HXKWSCHFWVVYKZ-UHFFFAOYSA-M
Target: NH(3)-dependent NAD(+) synthetase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P08164
Assay: Inhibitory activity against Bacillus subtilis NAD synthetase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 435.63, ALogP 6.35, HBA 3, HBD 0, PSA 31.23, QED 0.18
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)[O-])[C@@H]12.[Na+]
InChIKey: NCQOQKCVFAOKKI-PPEUQOGJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibitory activity against HMG-CoA reductase from rat liver microsomal preparation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.55, ALogP 2.52, HBA 6, HBD 4, PSA 124.29, QED 0.31
Compound (SMILES): O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3cccnc3)cc2)CCOCC1
InChIKey: KUNPRZXRPKRXHM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 393.42, ALogP 1.21, HBA 7, HBD 3, PSA 126.85, QED 0.5
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CCCC)c1=O
InChIKey: HDAPVDGMACVEKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]PIA from adenosine A1 receptors of rat brain membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 264.33, ALogP 1.49, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): O=C(Cc1c[nH]c2ccc(Br)cc12)N1CCN(c2ccc([N+](=O)[O-])c3nonc23)CC1
InChIKey: UGUDVCOJUJWYGH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.3, ALogP 3.27, HBA 7, HBD 1, PSA 121.4, QED 0.35
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: OEAKCSZJSNLAER-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Effective concentration against Retinoic acid receptor RXR-alpha
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 338.45, ALogP 4.82, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(N)c2)N=C(c2ccccn2)c2ccccc21
InChIKey: ABJHMASUFPDZRW-DEOSSOPVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 484.56, ALogP 3.61, HBA 6, HBD 3, PSA 129.78, QED 0.48
Compound (SMILES): CC1(C)CCCC(NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: YRSVDSQRGBYVIY-LOACHALJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.49, ALogP 1.89, HBA 4, HBD 3, PSA 86.71, QED 0.66
Compound (SMILES): O=C(NC1CCC[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: CFRAYRSPNYPQEU-VCAIXKDPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin I converting enzyme (ACE)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.51, ALogP 2.03, HBA 4, HBD 3, PSA 86.71, QED 0.67
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Sc1ccccc1F)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1F)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: SATUMOZSOUYLEG-SWJZOWCKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 692.81, ALogP 3.86, HBA 8, HBD 6, PSA 139.12, QED 0.13
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](Sc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Sc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: CHPRWKVRTHNVDK-NIVCGPJOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease expressed in Escherichia coli
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 656.83, ALogP 3.58, HBA 8, HBD 6, PSA 139.12, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(OC)cc3)C2C(=O)NO)cc1
InChIKey: MCSWSPNUKWMZHM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Time dependent inhibition of human recombinant MMP12 by SPR assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 513.59, ALogP 1.26, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): CC(C)C[C@H](C(=O)NCC(=O)CNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)c1cccc(-c2ccccc2)c1
InChIKey: CNLHZZCRCBTRHI-YTTGMZPUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: The apparent binding affinity against cathepsin K.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 570.71, ALogP 5.94, HBA 5, HBD 2, PSA 101.57, QED 0.21
Compound (SMILES): O=C(CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-])NCc1ccccc1
InChIKey: ABWCIHOZVFZKNG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.8, ALogP 2.73, HBA 4, HBD 2, PSA 101.34, QED 0.62
Compound (SMILES): CN(C)C(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-]
InChIKey: MYGCAAVQWIJGGU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 311.73, ALogP 1.5, HBA 4, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): CNC(=O)CC1c2ccc(Cl)cc2NC(=O)C1[N+](=O)[O-]
InChIKey: QOYSEPPKGYBLOV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 297.7, ALogP 1.16, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: VDQBVXYOYYYIBB-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 538.81, ALogP 5.9, HBA 5, HBD 2, PSA 104.14, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCC/N=C(\S)NCc1ccccc1)c1ccccc1CO2
InChIKey: BRTBMCTUQJSFKN-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 464.61, ALogP 5.18, HBA 4, HBD 3, PSA 70.92, QED 0.19
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)Oc1cc(C)cc(C=O)c1O2
InChIKey: HJDPEVGPDIRXSL-SFHVURJKSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.44, ALogP 4.79, HBA 7, HBD 0, PSA 88.13, QED 0.38
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC)C(C)C)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O
InChIKey: LVYWKQWIDIOQNI-RLMIVUACSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 725.03, ALogP 4.67, HBA 6, HBD 3, PSA 125.53, QED 0.21
Compound (SMILES): COc1cc(Br)c(OCC(=O)NC(Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MZZODBGFSSDTHU-OALPUDEUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Binding affinity against aspartic proteases
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 919.65, ALogP 7.79, HBA 9, HBD 2, PSA 143.94, QED 0.08
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)[C@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: JNWFGPWQDUYZIC-VEIFNGETSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.51, ALogP 4.53, HBA 4, HBD 4, PSA 121.88, QED 0.23
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1C=C2
InChIKey: DUJNXVXZBCKKHP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 451.57, ALogP 4.67, HBA 4, HBD 2, PSA 83.47, QED 0.51
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](O)COc2cccc(Cl)c2)[C@H](O)CC[C@@H]1O
InChIKey: ARRQNTXIXMFWIK-PBTSFOCYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibitory Binding constant (n=2) to Prostanoid FP receptor expressed in bovine corpus luteum
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 438.95, ALogP 3.59, HBA 5, HBD 4, PSA 107.22, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
InChIKey: YCXFHPUBGMMWJQ-PMERELPUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 516.6, ALogP 5.52, HBA 4, HBD 2, PSA 90.87, QED 0.33
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FXSFCIZZSPZFCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.85, ALogP 2.69, HBA 7, HBD 1, PSA 132.68, QED 0.43
Compound (SMILES): CC1(C)C(=O)NC(=O)c2c1ccc1[nH]c(Nc3c(F)cccc3F)nc21
InChIKey: ODHWLOJXFMYAOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against recombinant human p56 Lck tyrosine kinase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 356.33, ALogP 3.13, HBA 4, HBD 3, PSA 86.88, QED 0.62
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1CO2
InChIKey: JULVHFOZDXGLQL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.55, ALogP 5.1, HBA 5, HBD 2, PSA 92.7, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)c(OC)c1OC
InChIKey: FZVHJMCCRMIZBZ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.58, ALogP 4.56, HBA 7, HBD 2, PSA 103.32, QED 0.41
Compound (SMILES): COc1c(C(=O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: UVHQGKWLSWQZGK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.4, ALogP 4.4, HBA 6, HBD 1, PSA 82.06, QED 0.63
Compound (SMILES): O=C(NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21)Nc1ccccc1
InChIKey: BBBOCMYSWLTTKT-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.52, ALogP 4.92, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): COc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)OC2
InChIKey: GQDGZJROZVGMME-INIZCTEOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.44, ALogP 4.55, HBA 6, HBD 1, PSA 74.22, QED 0.76
Compound (SMILES): CCCCC(O)[C@H](C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: DZSFYDAIURXYOI-YFUMYMLSSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibitory concentration for Plasmodium falciparum plasmepsin-1.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 645.93, ALogP 6.05, HBA 6, HBD 5, PSA 136.99, QED 0.13
Compound (SMILES): CCCCCCc1ccc(NC(=O)[C@@H](N)COP(=O)(O)O)cc1.O=C(O)C(F)(F)F
InChIKey: QOKNSPYJJVCLSW-UQKRIMTDSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells using [gamma-35S]-GTP as radioligand
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 344.35, ALogP 2.18, HBA 4, HBD 4, PSA 121.88, QED 0.38
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-SJORKVTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1 (MMP1)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)CC[C@@H]1O
InChIKey: ARRQNTXIXMFWIK-LOAYTGKZSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibitory Binding constant (n=2) to Prostanoid FP receptor expressed in bovine corpus luteum
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 438.95, ALogP 3.59, HBA 5, HBD 4, PSA 107.22, QED 0.31
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(=O)(=O)c1ccccc1
InChIKey: UDJFUPPIMHPAPB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.85, ALogP 2.78, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CCN(CC)c1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)cc1
InChIKey: SPPMTEJXQLLCOE-SYQUUIDJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 698.91, ALogP 4, HBA 9, HBD 5, PSA 161.57, QED 0.16
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2nnn(C(C)(C)C)n2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: RXWRDDXNHGYOJF-VZNYXHRGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The percent reduction of the reverse transcriptase (RT) activity in HIV-1/MN-infected MT-2 cells.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 751.93, ALogP 3.56, HBA 12, HBD 5, PSA 201.93, QED 0.15
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OC(F)(F)O2
InChIKey: VJGKWMZBCANVTK-LPHOPBHVSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 530.53, ALogP 2.87, HBA 7, HBD 3, PSA 130.09, QED 0.45
Compound (SMILES): COC(=O)CC1c2ccc(Cl)cc2NC(=O)C1S(C)(=O)=O
InChIKey: OHOYETVURGRXIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.78, ALogP 1.35, HBA 5, HBD 1, PSA 89.54, QED 0.84
Compound (SMILES): O=C(C[C@H](CSc1ccccc1)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: JXAGDPXECXQWBC-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.92, ALogP 6.07, HBA 3, HBD 1, PSA 54.37, QED 0.36
Compound (SMILES): COc1cccc(OC)c1C(=O)NCCSC1c2ccccc2COc2ccc(C(=O)O)cc21
InChIKey: CPOIWFNYSDMQMF-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 479.55, ALogP 4.55, HBA 6, HBD 2, PSA 94.09, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNC(=O)c1ccccc1O)c1ccccc1CO2
InChIKey: RQWKDIZMDQZESJ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 435.5, ALogP 4.24, HBA 5, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2
InChIKey: NUYFKDBCHFKOBT-IBGZPJMESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was tested for its ability to inhibit binding of Oxytocin to its Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 414.45, ALogP 4.82, HBA 7, HBD 1, PSA 91.29, QED 0.7
Compound (SMILES): C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: IAIDUHCBNLFXEF-MNEFBYGVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 429.56, ALogP 4.04, HBA 5, HBD 1, PSA 74.68, QED 0.72
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O
InChIKey: UWWDHYUMIORJTA-HSQYWUDLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of guinea pig angiotensin I converting enzyme
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 498.58, ALogP 2.58, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: OAIKBYAJAOEBFJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against Steroid 5-alpha-reductase type 2 of human benign prostatic hyperplasia (BPH) tissue
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.49, ALogP 4.59, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1ccccc1)c1ccccc1CC2
InChIKey: QSQLLPCHAUUEJG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.59, ALogP 4.28, HBA 4, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC(=O)OCCC/C(=C1/SC(=S)N(CC(=O)O)C1=O)c1ccc(Br)cc1
InChIKey: GJGQAKBTDGGRQX-SQFISAMPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against hepatitis C virus NS3 protease
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.36, ALogP 3.45, HBA 6, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): N#Cc1ccc(CCOC(=O)N2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: JJKPSOUEWPDPFS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu opiate receptor
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 503.59, ALogP 5.75, HBA 4, HBD 0, PSA 56.57, QED 0.37
Compound (SMILES): CCN1C(C)=C(C(=O)NC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
InChIKey: OAVAPCQUXMEVTP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 406.87, ALogP 2.98, HBA 4, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)CCO2
InChIKey: VYVQCVGITLHGKO-AVRDEDQJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.58, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.49
Compound (SMILES): O=C(O)CCNC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O
InChIKey: OVUGUCBXXXUOKB-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 374.44, ALogP 0.81, HBA 5, HBD 3, PSA 111.63, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)[C@H](CCCCc2ccccc2)[C@@H](C)C(=O)NO)cc1
InChIKey: PPHAWIZVVUURJO-OXQOHEQNSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1), fibroblast collagenase.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.52, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.36
Compound (SMILES): CNC(=O)[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
InChIKey: HZAXNPDJVFUGDS-SCSAIBSYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2).
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.38, ALogP 2, HBA 6, HBD 4, PSA 96.01, QED 0.19
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccccc1)CP(=O)(O)Cc1ccc(Cc2ccccc2)cc1)C(C)(C)C
InChIKey: WNJWSNXIZOSCTK-BVRKHOPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1 (MMP-1).
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 592.72, ALogP 6.19, HBA 4, HBD 3, PSA 104.73, QED 0.14
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC2c3ccccc3COc3ccc(C(=O)O)cc32)cc1
InChIKey: HBZSPSAQZLOZBX-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig platelets using [3H]U-46619 as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 485.58, ALogP 4.09, HBA 6, HBD 2, PSA 101.93, QED 0.46
Compound (SMILES): COCC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: JWORJWFEXVTKPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.31, ALogP 4.21, HBA 6, HBD 2, PSA 96.27, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cccc(N/C(=N/CCCN2CCC(C(C)(C)C)CC2)NC#N)c1
InChIKey: NKILFLXMXIYUKV-AZPGRJICSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of I-PYY binding to Nueopeptide Y1 receptor expressed in human neuroblastoma SK-N-MC cells
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 564.73, ALogP 5.09, HBA 8, HBD 3, PSA 131.57, QED 0.08
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21
InChIKey: NFHRQQKPEBFUJK-QHCPKHFHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 408.46, ALogP 3.74, HBA 3, HBD 2, PSA 77.56, QED 0.54
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)C(C)CC
InChIKey: YHTKRGDAFFBWEU-BGRUSPQTSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity for Plasmodium falciparum plasmepsin-2.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 4.11, HBA 4, HBD 4, PSA 107.53, QED 0.27
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(=O)O)cc31)c1ccccc1CO2
InChIKey: XSDCVQAVPZLUKH-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 426.43, ALogP 4.46, HBA 5, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): C/C=C1\C2Cc3nc(O)ccc3[C@@]1(N)CC(C)C2
InChIKey: PWWSISOORXDCMX-IKXKKEHFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit the action of acetylcholinesterase isolated from rat brain cortex
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 244.34, ALogP 2.49, HBA 3, HBD 2, PSA 59.14, QED 0.69
Compound (SMILES): N=C(N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1
InChIKey: QMRJOIUGPCVZPH-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Non-competitive inhibition of factor 12a (unknown origin) using BQGR as substrate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 373.42, ALogP 2.71, HBA 6, HBD 4, PSA 112.59, QED 0.24
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RHZVVYWSSBHZQF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory concentration against radioligand [125I]CCK-8 binding to gastrin/Cholecystokinin type B receptor from rat brain
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 493.57, ALogP 4.51, HBA 5, HBD 2, PSA 114.66, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: LXGQDTWXFDMBPI-TXCZKBKASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 1940.29
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ADIPPIRPTZGATB-WPHLCDRXSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1990.31
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C(C(=O)O)N1CC(F)(F)F
InChIKey: KFEMTAUJMSZDJK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.82, ALogP 3.95, HBA 5, HBD 2, PSA 104.14, QED 0.62
Compound (SMILES): CCN1C=C(C(=O)O)C(c2ccccc2Cl)C(C(=O)OC(C)C)=C1C
InChIKey: BWWRVVQUGBYQAL-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 363.84, ALogP 3.95, HBA 4, HBD 1, PSA 66.84, QED 0.8
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1ccc2c(c1)OCO2
InChIKey: OAUKXLIBIFPGBT-PXNSSMCTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of high affinity radioligand binding to human alphaV-beta3 integrin
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 494.55, ALogP 2.28, HBA 7, HBD 3, PSA 130.09, QED 0.48
Compound (SMILES): CC#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)c(C#N)cnc2cc1OC
InChIKey: PLQLHGCLAWKBJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth factor receptor
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 435.28, ALogP 4.58, HBA 5, HBD 2, PSA 87.04, QED 0.59
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-CYXNTTPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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-JIMJEQGWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]pCCK-8 specific binding to Cholecystokinin type A receptor of rat pancreas
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 559.67, ALogP 4.11, HBA 5, HBD 3, PSA 123.84, QED 0.4
Compound (SMILES): COc1ccc(C[C@H](NC(=O)C(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: UGXKCYZOKRDKII-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Binding affinity against aspartic protease renin.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 642.84, ALogP 2.13, HBA 8, HBD 7, PSA 191.69, QED 0.14
Compound (SMILES): CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@H](Cc1ccccc1)CS(=O)(=O)N1CCN(C)CC1
InChIKey: YFDSDRDMDDGDFC-HOQQKOLYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory concentration against human plasma renin at pH 7.4
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 705.99, ALogP 2.83, HBA 9, HBD 4, PSA 152.17, QED 0.2
Compound (SMILES): O=Cc1ccc(C(=O)O)cc1
InChIKey: GOUHYARYYWKXHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 150.13, ALogP 1.2, HBA 2, HBD 1, PSA 54.37, QED 0.64