lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N[C@@H]2C[C@H]2c2ccccc2)C(=O)NO)cc1
InChIKey: OMHDLWHIJQAYBQ-XUVXKRRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.56, ALogP 1.48, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(O)c(O)c1
InChIKey: DXZDIVMKEICYMY-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 542.55, ALogP 2.05, HBA 11, HBD 6, PSA 174.88, QED 0.17
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIKey: UVCHFTFMDYXTSH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 287.34, ALogP 2.85, HBA 3, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: VCJOCQOXJUMEBE-HBMCJLEFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 447.58, ALogP 2.59, HBA 5, HBD 4, PSA 116.76, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccc(-c2ccccc2)cc1-3
InChIKey: ZLWINLVDXSESKM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 353.47, ALogP 6.52, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): Cc1cc(F)cc2c1OCc1c-2ccc2c1C(C)CC(C)(C)N2
InChIKey: VEPGVDFXBPMYAA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 311.4, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: WYEAQHLYRCMOEH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.43, ALogP 3.91, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: KYKWNOPPMREIAM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.41, ALogP 3.98, HBA 3, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): C=CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: QDFXYQMYVOFTKF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 410.35, ALogP 2.86, HBA 3, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): Cc1sc2c(nc(N3CCN(Cc4ccccc4)CC3)c3cccn32)c1C
InChIKey: BKNVUCYNQODGLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.53, ALogP 4.49, HBA 5, HBD 0, PSA 23.78, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc2c(c1)C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: YRVZIDHNWAFXMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.29, ALogP 0.33, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): CN1C(=O)Nc2ccc(O)cc2C12NC(=O)NC2=O
InChIKey: XGKLMSOABJYFKB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.23, ALogP -0.14, HBA 4, HBD 4, PSA 110.77, QED 0.38
Compound (SMILES): CC(C)CN1C(=O)N(C)C2(NC(=O)NC2=O)c2ccccc21
InChIKey: MEEAGEYPHIGODW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 302.33, ALogP 1.21, HBA 3, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): CCCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C1(c2cccs2)CC1
InChIKey: BBVBVFFELLROLS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human Corticotropin releasing factor receptor 1 by the displacement of [125I]CRF from CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.55, ALogP 5.14, HBA 7, HBD 0, PSA 56.71, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Nc2ccccc2Cl)C(=O)NO)cc1
InChIKey: OBDFXQWYLITTDN-KRWDZBQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.94, ALogP 2.1, HBA 6, HBD 5, PSA 145.86, QED 0.2
Compound (SMILES): CC(=O)Nc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIKey: YNQPZBJSVWSESM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 273.31, ALogP 2.46, HBA 3, HBD 1, PSA 63.24, QED 0.74
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: LBZOGBFXCHOCBC-ZCNNSNEGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease 3
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 433.55, ALogP 2.2, HBA 5, HBD 4, PSA 116.76, QED 0.43
Compound (SMILES): O=CNc1ccc2c(c1)-c1ccccc1S2(=O)=O
InChIKey: LZMIYIFIOLFGIT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]5-HT
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 259.29, ALogP 2.07, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
InChIKey: PLMKYGHASWACNG-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.44, ALogP 2.61, HBA 6, HBD 2, PSA 117.8, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1O)/C(=N/OC)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XVGLAYGZARFXSO-FHHCDEKLSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: Inhibition of polymerization of purified bovine tubulin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 373.49, ALogP 4.21, HBA 5, HBD 2, PSA 71.28, QED 0.78
Compound (SMILES): CC1CC(C)(C)Nc2ccc3c(c21)COc1c-3cc(F)cc1[N+](=O)[O-]
InChIKey: FLVQAJVWSKGCPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity at human progesterone receptor in CV-1 cells.
Measurement: EC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.37, ALogP 4.99, HBA 4, HBD 1, PSA 64.4, QED 0.59
Compound (SMILES): CN1CCN=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2CC(=O)N2CCCCC2)cc1
InChIKey: AUBOHVUUJZWPDP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 628.22, ALogP 4.16, HBA 7, HBD 0, PSA 93.6, QED 0.41
Compound (SMILES): COCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1
InChIKey: HCTKREBASUIYNT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro agonist activity at kappa opioid receptor in rabbit vas deferens.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 428.36, ALogP 2.32, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): C=C(CC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
InChIKey: QOCGFUBRPXAZJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit purified Dihydrofolate reductase from human leukemic lymphoblasts was determined spectrophotometrically at 340 nM.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 466.46, ALogP 0.43, HBA 10, HBD 5, PSA 210.54, QED 0.27
Compound (SMILES): CN1CCN(c2nc3sc(-c4ccccc4)cc3n3cccc23)CC1
InChIKey: DRJDHULKURBTLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 348.48, ALogP 3.97, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): c1ccc(CN2CCN(c3nc4cc(-c5ccccc5)sc4n4cccc34)CC2)cc1
InChIKey: XVBNTXFFWWXLMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.57, ALogP 5.54, HBA 5, HBD 0, PSA 23.78, QED 0.38
Compound (SMILES): CC(C)[C@H]1/C(S)=N/[C@H](CO)Cc2c[nH]c3cccc(c23)N1C
InChIKey: RVIJQMOQZFCSHL-LRDDRELGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]- PDBu from Protein kinase C alpha C1a domain
Measurement: Ki = 261.5 nM (pChEMBL 6.579999923706055)
Descriptors: MW 317.46, ALogP 2.87, HBA 3, HBD 3, PSA 51.62, QED 0.75
Compound (SMILES): CC(=O)NC(CCN(C[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CCC12)C(C)=O)c1ccc(F)cc1
InChIKey: CAEPLYYVQDXCOH-WBJUMYHASA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Tested for its inhibitory activity against Phospholipase A2 (PLA2)
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 520.73, ALogP 7.08, HBA 2, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN1C(=O)c1c[nH]c2ccccc12
InChIKey: YJLLJFRDKHNOBT-AVJYQCBHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.6, ALogP 3.77, HBA 3, HBD 2, PSA 85.51, QED 0.39
Compound (SMILES): CC(C)N1C(=O)Nc2ccccc2C12NC(=O)NC2=O
InChIKey: XXUBANDTWZRZKL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 0.93, HBA 3, HBD 3, PSA 90.54, QED 0.67
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: NCKFTUHNPCXRDM-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro for inhibition of Dipeptidylpeptidase IV.
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 243.12
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Nc2ccccc2)C(=O)NO)cc1
InChIKey: VPPAXKBRHJVVMG-KRWDZBQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.49, ALogP 1.45, HBA 6, HBD 5, PSA 145.86, QED 0.22
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1OC(C)=O
InChIKey: LXHNTMCDVNNODO-VSLBMGRTSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 626.63, ALogP 2.49, HBA 13, HBD 4, PSA 187.02, QED 0.14
Compound (SMILES): Cc1ccc(CC2CCN(Cc3nc4cc(O)ccc4[nH]3)CC2)cc1
InChIKey: ZWNYMQUDJJSSIS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 335.45, ALogP 4.03, HBA 3, HBD 2, PSA 52.15, QED 0.76
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)C(CC(C)C)NC(=O)C(N)Cc1ccccc1
InChIKey: IDOUEUWKDVPZSO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of recombinant stromelysin catalytic domain.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.54, ALogP 2.21, HBA 5, HBD 4, PSA 121.52, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIKey: MGHMWKZOLAAOTD-DEOSSOPVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 4.7, HBA 3, HBD 3, PSA 91.42, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)NCCc2cccs2)C(=O)NO)cc1
InChIKey: WSRZEXXFVNKSRF-KRWDZBQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 470.57, ALogP 1.23, HBA 7, HBD 5, PSA 145.86, QED 0.18
Compound (SMILES): c1ccc(C2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: UIWIIDXHKUCNGB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.46, ALogP 4.93, HBA 4, HBD 0, PSA 20.54, QED 0.52
Compound (SMILES): C1=CCN(c2nc3ccsc3n3cccc23)CC1
InChIKey: VZWGNPPCNCQGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Binding affinity for 5-hydroxytryptamine 1D receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.35, ALogP 3.32, HBA 4, HBD 0, PSA 20.54, QED 0.62
Compound (SMILES): C[C@H](NCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: KWVWNDUVOWLFFV-BQBZGAKWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 244.25, ALogP -0.88, HBA 4, HBD 3, PSA 106.94, QED 0.58
Compound (SMILES): CN(C)C/C=C1\c2ccccc2COc2ccc(C(=O)O)cc21.O=C(O)/C=C/C(=O)O
InChIKey: LAQHOAAEQOSMSX-VHYFPUBTSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity for histamine H1 receptor from guinea pig cerebellum, using [3H]pyrilamine as radioligand at 0.1 uM
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.37, ALogP 3.27, HBA 3, HBD 1, PSA 49.77, QED 0.95
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[nH]c1ccccc12
InChIKey: QYMUFCDNSROFHA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against monoamine oxidase A (MAO A) from rat brain using a radiometric procedure with [3H]- serotonin.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 224.26, ALogP 3.28, HBA 1, HBD 2, PSA 44.89, QED 0.65
Compound (SMILES): O=C1NC(=O)C2(N1)c1ccccc1NC(=O)N2Cc1ccccc1
InChIKey: SJBOZWRUJUQUIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 1.73, HBA 3, HBD 3, PSA 90.54, QED 0.74
Compound (SMILES): CN(CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1)C1CC1
InChIKey: WVHKFNAMXDIZSR-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 448.38, ALogP 5.85, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): Oc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: LVCCXJOSNNQODU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 316.36, ALogP 4.65, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4c(F)cccc4F)CC3)nc2c1
InChIKey: MXFGPUMERBZSLF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 357.4, ALogP 4, HBA 3, HBD 2, PSA 52.15, QED 0.74
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)NO
InChIKey: DJHHWICBNMFRPK-VQTJNVASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 522.58, ALogP 0.71, HBA 8, HBD 5, PSA 172.16, QED 0.11
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: FNKSJGJLRZISIG-OZCKEJSLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 577.69, ALogP 3.62, HBA 5, HBD 3, PSA 110.67, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](CCCNC(=O)Nc2cccc(F)c2)C(=O)NO)cc1
InChIKey: IICHCEVVFRRQLC-KRWDZBQOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 454.48, ALogP 1.59, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(N)ncnc43)OC(CNC(=O)C(c3ccccc3)c3ccccc3)[C@@H]2O)c1
InChIKey: BZHMGWFLQVHGDF-YHHHHRRWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 637.7, ALogP 2.3, HBA 11, HBD 4, PSA 175.74, QED 0.17
Compound (SMILES): COc1cc(OC)cc(C(=O)N[C@@H]2C(Cn3cnc4c(N)ncnc43)OC(CNC(=O)CC3CCCCC3)[C@@H]2O)c1
InChIKey: RBRWFTMQCDGFHA-VYYQVMLRSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 567.65, ALogP 1.44, HBA 11, HBD 4, PSA 175.74, QED 0.28
Compound (SMILES): COc1[nH]cnc2ncnc1-2
InChIKey: GOILPRCCOREWQE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 340000 nM (pChEMBL 3.4700000286102295)
Descriptors: MW 150.14, ALogP 0.31, HBA 4, HBD 1, PSA 63.69, QED 0.64
Compound (SMILES): Cn1cnc2c(N)ncnc21
InChIKey: WRXCXOUDSPTXNX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 149.16, ALogP -0.05, HBA 5, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COC(=O)N[C@@H](CNC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: DYRBCCFUYHRXOU-IYWIJXFJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.38, ALogP -0.22, HBA 7, HBD 5, PSA 176.19, QED 0.3
Compound (SMILES): COC(=O)C[C@H](CN(C)C)NC(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1.O=C(O)C(F)(F)F
InChIKey: XGPBSJSLFYVTNC-FUISWZMFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 389.46, ALogP 0.46, HBA 7, HBD 3, PSA 130.1, QED 0.32
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)c(Cl)c1
InChIKey: ZDPNKNSRWQOPMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): CC[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: PHCFSFBQEROREL-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 200.05
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)Nc2cccc(F)c2)C(=O)NO)cc1
InChIKey: IICHCEVVFRRQLC-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.48, ALogP 1.59, HBA 6, HBD 5, PSA 145.86, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2ccccc2)C(=O)NO)cc1
InChIKey: REHPNGSPEHIGJK-DNVCBOLYSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.54, ALogP 1.69, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(NS(C)(=O)=O)cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: ORVVGMWWQBVVHF-UPKZMJGNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 25.3 nM (pChEMBL 7.599999904632568)
Descriptors: MW 631.76, ALogP 2.51, HBA 7, HBD 3, PSA 141.05, QED 0.25
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: JAZMZJDLZUDIDG-NSCUHMNNSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.32, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1
InChIKey: KCNKJCHARANTIP-SNAWJCMRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.33, ALogP 5.92, HBA 3, HBD 0, PSA 25.61, QED 0.43
Compound (SMILES): CC(=O)Oc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1
InChIKey: JKYCSULEMBGUBG-JVUUKAHWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 568.59, ALogP 2.57, HBA 11, HBD 4, PSA 160.72, QED 0.16
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(Cl)cc1
InChIKey: LOJHZMYBUKUOMB-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 545, ALogP 3.29, HBA 9, HBD 4, PSA 134.42, QED 0.25
Compound (SMILES): COc1ccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)cc1
InChIKey: GEDNGTPARWDMQV-BYHVZLFPSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 540.58, ALogP 2.65, HBA 10, HBD 4, PSA 143.65, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
InChIKey: YOUFPIVQKJMXMT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 393.47, ALogP 4.32, HBA 4, HBD 2, PSA 84.08, QED 0.51
Compound (SMILES): C=CCN(C[C@H]1C[C@@H]1COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1
InChIKey: ICPGWJRDLWZVKA-WOJBJXKFSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.38, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.37
Compound (SMILES): CC(C)c1noc([C@@H]2CN(C)CC[C@H]2c2ccc(Cl)cc2)n1
InChIKey: QCRFJHAVUVDQDC-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35248 from dopamine transporter (DAT) of rat striatal membrane
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.84, ALogP 4.05, HBA 4, HBD 0, PSA 42.16, QED 0.86
Compound (SMILES): O=C(CC1CC(CCC2CCNCC2)=NO1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: XQPAYIJAAISZGZ-XSAAWUBDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.53, ALogP 1.8, HBA 7, HBD 4, PSA 138.35, QED 0.39
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2cccc(O)c2cc1O
InChIKey: GWKYLSPGXDVNHO-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 327.77, ALogP 3.83, HBA 3, HBD 3, PSA 69.56, QED 0.68
Compound (SMILES): CN(C)C(=N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: LNNACTFFKSHWAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 491.04, ALogP 3.47, HBA 5, HBD 1, PSA 84.78, QED 0.44
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIKey: HEEOMQHFUSVLEM-DGPALRBDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (AChE) from human RBC
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.76, ALogP 5.38, HBA 6, HBD 1, PSA 57.28, QED 0.34
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1Cl
InChIKey: GRBRTCUKNIBBOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.37, ALogP 5.18, HBA 5, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: ANJGZJUIHVVPCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.47, ALogP 4.01, HBA 5, HBD 0, PSA 23.78, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: DRLVREDBNDTEKI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 426.59, ALogP 4.17, HBA 4, HBD 2, PSA 78.09, QED 0.59
Compound (SMILES): Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4)CC3)nc2c1
InChIKey: NPFKLNZJQFUMPY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 321.42, ALogP 3.72, HBA 3, HBD 2, PSA 52.15, QED 0.77
Compound (SMILES): COC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: GFJCZELBSGPAPC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.23, ALogP 2.39, HBA 7, HBD 1, PSA 98.5, QED 0.82
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)C1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12
InChIKey: BIGMZQWNZNFNNB-MPXLCVCVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: In vitro binding affinity against substance P receptor using [3H]SP as radioligand in guinea pig lung membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 583.65, ALogP 3.05, HBA 7, HBD 2, PSA 138.02, QED 0.23
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1
InChIKey: JQNWPWUJMRAASQ-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.88, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)c2cccs2)cc1)C(=O)NO)c1ccccc1
InChIKey: KPCUJIYEDCNZNQ-DYESRHJHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 580.71, ALogP 2.57, HBA 8, HBD 5, PSA 170.77, QED 0.12
Compound (SMILES): C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)cc1
InChIKey: RNTIMLQORXMWOI-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.39, ALogP 5.74, HBA 3, HBD 0, PSA 29.54, QED 0.24
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: QDCKHNPHOCPKJW-KRNWZFANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 446.57, ALogP 0.59, HBA 7, HBD 4, PSA 146.19, QED 0.32
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: WLXQUTAUQBZRKG-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 4.01, HBA 4, HBD 1, PSA 81.47, QED 0.58
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)CC1CC(CCC2CCNCC2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: VDDRVPDQWUCZHC-KRNWZFANSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.51, ALogP 1.4, HBA 7, HBD 4, PSA 138.35, QED 0.35
Compound (SMILES): CCCCOC(=O)N[C@@H](CN(C)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: MWAFRSQTRRAQOR-RAOUYDSVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.49, ALogP 1.29, HBA 7, HBD 4, PSA 167.4, QED 0.23
Compound (SMILES): COC(=O)[C@H](CN(C)C(=O)CC1CC(c2ccc(C(=N)N)cc2)=NO1)NC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: QYBNEVAJDSAKGB-ANQAEFHNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-induced platelet aggregation in human platelet rich plasma (hPRP)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.54, ALogP 1.78, HBA 8, HBD 3, PSA 156.4, QED 0.26
Compound (SMILES): CN1CCN=C1c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: ZQQIKMCTJBJOSW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 503.05, ALogP 3.28, HBA 6, HBD 0, PSA 73.29, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)COc1ccccc1-3
InChIKey: CNWLUDPVYBPOSX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)
Measurement: EC50 = 3081 nM (pChEMBL 5.510000228881836)
Descriptors: MW 277.37, ALogP 4.85, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1cnc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: NVKYPGQLEOWILM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.82, ALogP 6.48, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(Cl)cc3c2-c2ccccc2)c(OC)c1
InChIKey: JEORDHKEIDTYHR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes
Measurement: IC50 = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 433.9, ALogP 6.22, HBA 4, HBD 2, PSA 72.48, QED 0.39
Compound (SMILES): COc1ccc2cc(O)c(C(=O)Nc3nc(-c4ccc(Cl)cc4)cs3)cc2c1
InChIKey: FIQZKGVJJVFFQF-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 410.88, ALogP 5.58, HBA 5, HBD 2, PSA 71.45, QED 0.46
Compound (SMILES): O=C(N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(NCc3cccc4ccccc34)ncnc21)c1ccc(O)cc1
InChIKey: JSJPDEFKHRJWCN-XABBOIKWSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, cytosolic (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q01558
Assay: Inhibitory activity against Leishmania mexicana GAPDH
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 526.55, ALogP 2.35, HBA 10, HBD 5, PSA 154.65, QED 0.21
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)Cc2ccc(cc2)OCCCC[C@@H]1C(=O)NO
InChIKey: ANFAAJVPGXQKBB-NXCFDTQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of fibroblast collagenase (MMP-1)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 588.73, ALogP 2.07, HBA 7, HBD 5, PSA 176.92, QED 0.23
Compound (SMILES): CN1C(=O)Nc2ccc(F)cc2C12NC(=O)NC2=O
InChIKey: DSSUGKGGKJBYSZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 264.22, ALogP 0.3, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): Cc1cccc2c1C1(NC(=O)NC1=O)N(C)C(=O)N2
InChIKey: BYIYVUWSKRZYDI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 260.25, ALogP 0.46, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): CN1C(=O)Nc2cccc(Cl)c2C12NC(=O)NC2=O
InChIKey: ZAKILPRICWQPQH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Tested in vitro for inhibitory activity against partially purified aldose reductase from male rabbit lens
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 280.67, ALogP 0.81, HBA 3, HBD 3, PSA 90.54, QED 0.61
Compound (SMILES): CC(C)[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-JGVFFNPUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Compound was tested in vitro for inhibition of Dipeptidylpeptidase II
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 214.07
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H](CCCNC(=O)N[C@H](C)c2cccc3ccccc23)C(=O)NO)cc1
InChIKey: XOSQEUWERVACEX-UZUQRXQVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.6, ALogP 2.84, HBA 6, HBD 5, PSA 145.86, QED 0.15
Compound (SMILES): CN(c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)S(C)(=O)=O
InChIKey: MSRIHXQVLZLNCJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)cinnamamidine binding to human NR1a/NR2B receptors expressed in LtK-cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.5, ALogP 4.34, HBA 4, HBD 1, PSA 75.29, QED 0.52
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)noc2c1
InChIKey: URARQFSGUNLECM-SNAWJCMRSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.32, ALogP 5.31, HBA 4, HBD 0, PSA 38.5, QED 0.47
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCC[C@@H](NS(=O)(=O)c1ccc(OC)cc1)C(=O)NO
InChIKey: DJHHWICBNMFRPK-WOJBJXKFSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibitory activity against procollagen C-Proteinase (PCP).
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 522.58, ALogP 0.71, HBA 8, HBD 5, PSA 172.16, QED 0.11
Compound (SMILES): C=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
InChIKey: XONWPKUJNMMKBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against human immunodeficiency virus (HIV) - 1 reverse transcriptase with rCdG as the template primer
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.17, ALogP 4.86, HBA 6, HBD 0, PSA 71.06, QED 0.51
Compound (SMILES): Cc1ccc(OC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)cc1
InChIKey: JZTVSOZSLJMGFA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro binding affinity in a radioligand binding experiment by competition with [125I]-labeled endothelin-1 for ETA receptor
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 412.88, ALogP 4.03, HBA 7, HBD 1, PSA 98.5, QED 0.5
Compound (SMILES): C=CCN(C)CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: WNSWHJDIWSRBGI-UHFFFAOYSA-N
Target: Squalene--hopene cyclase (SINGLE PROTEIN), Alicyclobacillus acidocaldarius subsp. acidocaldarius (strain ATCC27009 / DSM 446 / 104-1A) (Bacillus acidocaldarius)
UniProt: P33247
Assay: Inhibitory activity against squalene hopene cyclase from Alicyclobacillus acidocaldarius
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.52, ALogP 4.13, HBA 3, HBD 0, PSA 32.78, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: YHZPDRWTCAUTJX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 345.45, ALogP 4.09, HBA 5, HBD 2, PSA 82.75, QED 0.57
Compound (SMILES): CCOc1ccc(Cn2ccc3c4c(N)nc(N)nc4ccc32)cc1
InChIKey: OBIIFQUKOKSROY-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against binding to Thrombin receptor 1 (PAR-1)
Measurement: IC50 = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.4, ALogP 3.2, HBA 6, HBD 2, PSA 91.98, QED 0.6
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1cc2ccccc2cc1O
InChIKey: AWDPSKHWWLVOBV-UHFFFAOYSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 6A (strain Uganda-1102) (HHV-6 variant A) (Human Blymphotropic virus)
UniProt: P28857
Assay: Inhibitory activity against Human Cytomegalovirus (HCMV) polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.8, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.76
Compound (SMILES): COc1cccc(C2Oc3cccc(OC)c3-c3ccc(NS(C)(=O)=O)cc32)c1
InChIKey: HZZKKMSFRUPAOX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human Glucocorticoid receptor (GR); Value ranges from 5-6 nM
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 411.48, ALogP 4.22, HBA 5, HBD 1, PSA 73.86, QED 0.68