lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-RIMZGHLWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1c(F)cccc1Cl
InChIKey: HVEVJFNVVDKQDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(NCCNCCO)ccc12
InChIKey: FQMZXMVHHKXGTM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.57, ALogP 3.77, HBA 5, HBD 4, PSA 86.28, QED 0.46
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: NETJJPDGDMKRQA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 532.59, ALogP 7.39, HBA 6, HBD 1, PSA 68.29, QED 0.25
Compound (SMILES): C[C@@H](c1ccccc1)N1CCc2c([nH]c3ccc(Br)cc23)-c2c1ccnc2Cl
InChIKey: NXADXZHBITZLSP-AWEZNQCLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 452.78, ALogP 6.77, HBA 2, HBD 1, PSA 31.92, QED 0.34
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
InChIKey: PXRPGWWOEVBVOR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 517.48, ALogP 7.8, HBA 5, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@@H]1Cc1cc2ccccc2nc1C3
InChIKey: FTJYQAMRGYACMS-HUROMRQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat cerebellum membrane
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 396.53, ALogP 4.63, HBA 3, HBD 1, PSA 36.36, QED 0.69
Compound (SMILES): CN(C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1)C1CCCCC1
InChIKey: AQJNLOUJBAIGQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 <= 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 492.58, ALogP 5.13, HBA 6, HBD 0, PSA 96.23, QED 0.42
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl
InChIKey: HXVOYGOCHIJTQY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 449.4, ALogP 3.35, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: GVPJRTVXHVAHMY-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.29, ALogP 4.56, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OCC1CC1
InChIKey: UEKKLXKPDPZNIT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.93, ALogP 4.75, HBA 7, HBD 0, PSA 61.53, QED 0.57
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCn2ccnc2)cc1
InChIKey: URQVJPGQXCFOBJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.4, ALogP 4.12, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCOCCOc1ccc(C(=O)CCN(C)C)cc1
InChIKey: YVMIKURCTBEMCU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 265.35, ALogP 2.24, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)CCN(C)C)cc2)CC1
InChIKey: UZWGWBJCEHEZMV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.45, ALogP 2.35, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl
InChIKey: LWUFYWRJGHREBB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.45, ALogP 4.08, HBA 5, HBD 0, PSA 74.76, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: XXLFAQQYEKZPQR-TZRIAGMCSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.42, ALogP 2.93, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1O[C@@H]1CCOC1
InChIKey: KQYOTSLVCDQZMU-OAHLLOKOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.51, ALogP 3.49, HBA 9, HBD 0, PSA 79.99, QED 0.58
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)cc1
InChIKey: AMZIEOYNSMVVIX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 325.47, ALogP 3.18, HBA 4, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CCCCNC(=O)Nc1ccc(C(=O)CCN(C)C)cc1
InChIKey: QNUZULQSJOIIBQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.4, ALogP 2.74, HBA 3, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C
InChIKey: MFIHEMURNUGWKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 418.49, ALogP 2.94, HBA 8, HBD 3, PSA 113.41, QED 0.4
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OCC1CC1
InChIKey: FRDKEPOOASUUFN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 422.51, ALogP 4.11, HBA 8, HBD 0, PSA 70.76, QED 0.57
Compound (SMILES): OB(O)/C=C/Cc1ccccc1
InChIKey: GMGWFDHLFMBIDS-XBXARRHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 162
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCc4ccccc4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JRLXYWWSHLFGMT-SMCFFFHMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 606.76, ALogP 7.25, HBA 6, HBD 1, PSA 80.59, QED 0.12
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OC(C)=O)C(=O)O)cc1
InChIKey: YRHUAQUXWNENAJ-CNIOWBRYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPARgamma receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.65, ALogP 5.21, HBA 7, HBD 1, PSA 97.66, QED 0.2
Compound (SMILES): CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC(F)(F)F)C(=O)O)cc1
InChIKey: VSBGCJSWYZTYQE-BHRXSAPHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 584.64, ALogP 6.23, HBA 6, HBD 1, PSA 80.59, QED 0.2
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2n[nH]c3ccccc23)CC1)C1CCc2c(O)cccc2C1
InChIKey: FWNRTOASMIUOIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.61, ALogP 3.3, HBA 5, HBD 2, PSA 75.7, QED 0.56
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl
InChIKey: DJMYVGOQHHJMEJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 479.47, ALogP 4.49, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): CCCCn1c(=O)nc(NCCNC(=N)N)n(Cc2ccc(OC)cc2)c1=O
InChIKey: MJEGRQIHMJCKPG-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 389.46, ALogP 0.16, HBA 8, HBD 4, PSA 140.05, QED 0.26
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)C1CCc2c(O)cccc2C1
InChIKey: CORRNILCUDTMSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.63, ALogP 3.97, HBA 5, HBD 1, PSA 59.91, QED 0.56
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2)c1-c1ccc(C2CC2)cc1
InChIKey: IDACHXSMUMKIEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 418.52, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.63
Compound (SMILES): Cn1nnnc1CN(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SHMCTJHIHNSMLH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 373.25, ALogP 3.6, HBA 6, HBD 0, PSA 70.63, QED 0.68
Compound (SMILES): CC(C)CC(c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: DAZGBWZWTXJDJO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.36, ALogP 5.18, HBA 6, HBD 0, PSA 70.63, QED 0.52
Compound (SMILES): Cc1ccnc2c(NC(=O)[C@H]3CC[C@H](CN4C(=O)[C@@H]5[C@H](C4=O)[C@@H]4C=C[C@H]5C4)CC3)cccc12
InChIKey: YZICWGPLBOREGA-IWMXAKPTSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 443.55, ALogP 4.1, HBA 4, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(F)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: OMUSNWXGPSAWML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.96, ALogP 5.65, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCCN(c2ccc4cc(C#N)ccc4n2)CC1)O3
InChIKey: DMSWKGQIPVEMFF-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 465.56, ALogP 4.32, HBA 7, HBD 0, PSA 74.51, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(OC)cc3)c2=O)cc1
InChIKey: SOODERUJPIUHDK-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.5, ALogP 0.41, HBA 9, HBD 4, PSA 149.28, QED 0.2
Compound (SMILES): CC(c1nnnn1C(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: ZYOLWNDWLWOCNQ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.33, ALogP 5.2, HBA 6, HBD 0, PSA 70.63, QED 0.55
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1)NCc1ccccc1
InChIKey: YMWWPAIAYIZKTA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.59, ALogP 4.58, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): COc1ccccc1NC(=O)CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1
InChIKey: HARYENMNTXZURV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 424.59, ALogP 4.92, HBA 3, HBD 2, PSA 67.43, QED 0.65
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ZGSXEXBYLJIOGF-ALFLXDJESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 409.45, ALogP 3.8, HBA 4, HBD 1, PSA 79.37, QED 0.53
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: DCUCWQYSNMLTSW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.55, ALogP 4, HBA 8, HBD 1, PSA 103.82, QED 0.51
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: XANFNVUDCJCYTD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 339.93, ALogP 5.29, HBA 3, HBD 0, PSA 20.08, QED 0.25
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(C#N)cc3)c2=O)cc1
InChIKey: WBAZALTVRJWNBJ-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 448.49, ALogP 0.28, HBA 9, HBD 4, PSA 163.84, QED 0.21
Compound (SMILES): CCCC(c1nncn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
InChIKey: SPSACPMSSOTZPR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 414.34, ALogP 5.54, HBA 5, HBD 0, PSA 57.74, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@H]3CCC[C@@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-PMACEKPBSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C
InChIKey: RUFSECUHDDYXQH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(C)c1
InChIKey: RHEGDSAQFULXJD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 291.43, ALogP 4.09, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl
InChIKey: APGLOJXHKLCBCF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 374.38, ALogP 5.94, HBA 3, HBD 0, PSA 20.08, QED 0.22
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCOCC2)c(Cl)c1Cl
InChIKey: ITQVSIWATSZQNW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.4, ALogP 5.57, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: UNAZAADNBYXMIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat brain
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 510.43, ALogP 4.22, HBA 7, HBD 2, PSA 101.96, QED 0.4
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1Br
InChIKey: BWQLNSCWGRGBIF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 356.3, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN(C)C)cc1Cl
InChIKey: STBRKDPOEHLRAR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 362.37, ALogP 5.8, HBA 3, HBD 0, PSA 20.31, QED 0.3
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCOCC2)cc1Cl
InChIKey: SDPLWAMOXIELLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.4, ALogP 5.57, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCNC(=O)C2)cc1Cl
InChIKey: OPEDQLDPLINIDZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.4, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.34
Compound (SMILES): COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(OC)nc3)c2=O)cc1
InChIKey: RYSVUBYTFQIRGS-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 454.49, ALogP -0.19, HBA 10, HBD 4, PSA 162.17, QED 0.18
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(OC3CCNC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: PBLRINCEJJKCFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 459.55, ALogP 3.33, HBA 8, HBD 2, PSA 106.62, QED 0.56
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(C(C)=O)CC2)cc1Cl
InChIKey: MUQODJGTHQADJS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.46, ALogP 5.4, HBA 4, HBD 0, PSA 40.62, QED 0.27
Compound (SMILES): O=C(NC1CCCc2cccnc21)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: LVAJXJPPVHOBIB-MEKRXLCPSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.2, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CCCCCCOc1cc(C(C)C)c(C(=O)CCN(C)C)cc1C
InChIKey: LUYHYQLYKZTDKX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 333.52, ALogP 5.21, HBA 3, HBD 0, PSA 29.54, QED 0.41
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Cl)c1Cl
InChIKey: BSPYAJBMDORBLX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 346.3, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1-c1ccccc1
InChIKey: ZFLBQQYARJYUTI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.51, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCCCC/C=C(\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: YZNSJIAWRWPQGX-NTCAYCPXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 299.41, ALogP 4.93, HBA 3, HBD 1, PSA 80.44, QED 0.28
Compound (SMILES): CCCCCC/C(=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: WZWPBDQYCAJWSX-FYWRMAATSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 299.41, ALogP 4.93, HBA 3, HBD 1, PSA 80.44, QED 0.28
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: AOHCVFKYUINLAB-BVOUXSJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 591.68, ALogP 2.91, HBA 7, HBD 4, PSA 128.2, QED 0.24
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: BIJXPMYPYGZKDW-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.7, ALogP 4.56, HBA 6, HBD 3, PSA 107.97, QED 0.21
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: PNMMECGLBBLQDQ-VHNZTDDISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 756.87, ALogP 6.5, HBA 8, HBD 3, PSA 129.56, QED 0.07
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Oc2ccc(OC)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DUCYMHLZJLVIHD-PQQNNWGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 689.8, ALogP 6.53, HBA 7, HBD 3, PSA 109.36, QED 0.11
Compound (SMILES): CCCN(CCC)C(=O)c1cc(Sc2ccc(OC)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: DBNURGUCIBRASG-PQQNNWGCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 705.87, ALogP 6.89, HBA 7, HBD 3, PSA 100.13, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: JJCQAOSVQPOVIA-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 392.84, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: JMAPHUQNTQHQHG-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.79, ALogP 1.34, HBA 8, HBD 3, PSA 105.32, QED 0.64
Compound (SMILES): O=C(Nc1cccc(F)c1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: MQRGUUPXIZPPGZ-WVMBZCLNSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.38, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIKey: IJGMPQISKVNGDE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 361.57, ALogP 6.12, HBA 3, HBD 0, PSA 29.54, QED 0.26
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: IDCYCGZREFNTJD-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(F)c3)nc(Cl)nc21
InChIKey: JFCMTERYFDMKKL-IXPVHAAZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 379.78, ALogP 1.48, HBA 8, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc12
InChIKey: HJAMHEUHISNRJU-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: ALKUUIDKRJZTBK-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): COC(=O)Nc1ccc2sc3cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc3c2c1
InChIKey: ALKUUIDKRJZTBK-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: NAAVWXMUUSRPCW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 376.29, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.8
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: ZWBIIYBHVNHQOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 391.39, ALogP 3.84, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): CN(C)C[C@@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: RXJIAQGHWRMBEZ-KBPBESRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 267.38, ALogP 3.48, HBA 2, HBD 1, PSA 42.82, QED 0.92
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)ccc12
InChIKey: ZURXLNWQPVEFOH-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 450.54, ALogP 4.01, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1
InChIKey: NPZPIVCRGSTVGU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 339.4, ALogP 1.25, HBA 5, HBD 2, PSA 82.5, QED 0.75
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cc(Cl)ccc1F
InChIKey: SVNHSWOLAOCSKO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cc1
InChIKey: ZQIADMORWXCKPH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 363.51, ALogP 4.24, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): Cc1cccc(CN(C)CCCCn2c(=O)oc3ccccc32)c1
InChIKey: RBNMIOBNEDEUMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 324.42, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Oc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: BDUDAJMYKDJWFI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.43, ALogP 4.59, HBA 7, HBD 2, PSA 89.91, QED 0.52
Compound (SMILES): O=c1[nH]cnc2sc3c(c12)CCCC3
InChIKey: NMMOEJUJKIXUQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 206.27, ALogP 1.86, HBA 3, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccc(F)cc3)ccc12)C(=O)O
InChIKey: SQQRAMLTIHSAJA-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 516.57, ALogP 5.19, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): NC(=O)c1ccc(O)c(O)c1
InChIKey: GNWREYFHYLIYJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Apparent noncompetitive inhibition of catecholase activity of tyrosinase in mouse B16 cells by Lineweaver-Burke plot analysis
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 153.14, ALogP 0.2, HBA 3, HBD 3, PSA 83.55, QED 0.5
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2CC#CCF
InChIKey: UTLIGDFWNZZYCH-MANSERQUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human dopamine transporter
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.42, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HQNCOEJAAYGEKK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)c1cnn2c1[nH]c(=O)c1ccccc12
InChIKey: XNYOOYGDOKWZAS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.24, HBA 6, HBD 2, PSA 91.73, QED 0.71
Compound (SMILES): Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)cn1
InChIKey: UDOMQVLKUAMGED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.41, ALogP 2.65, HBA 3, HBD 0, PSA 39.68, QED 0.87
Compound (SMILES): NC[C@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
InChIKey: YBRZCAKSBYWZTC-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 309.37, ALogP 1.79, HBA 5, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): Cc1ccc(CN2CCC(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: PSAWNQYKXMWCRQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 69.4 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.45, ALogP 3.52, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@]2(C)[C@H]3CC=C4[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: JHPUYVYFNUDTGJ-QJPZVTGISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 17800 nM (pChEMBL 4.75)
Descriptors: MW 572.78, ALogP 6.32, HBA 6, HBD 2, PSA 110.13, QED 0.3
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@@H]2[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DCZZMOKZJIBKQP-DBQYPUSDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 620.82, ALogP 3.64, HBA 8, HBD 6, PSA 156.91, QED 0.26
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](OC[C@@H]2[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
InChIKey: HUNWHQSDNRTZBU-XNENCTOESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 704.9, ALogP 4.78, HBA 10, HBD 4, PSA 169.05, QED 0.22
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O
InChIKey: NZQARWYKOBSGNY-GGIHXLTRSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 568.8, ALogP 6.9, HBA 5, HBD 2, PSA 100.9, QED 0.22
Compound (SMILES): O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21
InChIKey: SFNLLCUAISZNRV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 380.81, ALogP 4.69, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COc1cc2oc(C)c(C(=O)O)c2cc1OS(=O)(=O)O
InChIKey: DFAYEVKEZYGYNN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor XIa
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 302.26, ALogP 1.63, HBA 6, HBD 2, PSA 123.27, QED 0.82
Compound (SMILES): C[C@]12C(=C(O)C(=O)c3c1ccc1c3CCC1=O)/C(=C/NCC(=O)O)C(=O)C[C@H]2OC(=O)CCC(=O)O
InChIKey: DPOJFESTZLNWAN-VBMPKOHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3 kinase
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 497.46, ALogP 1.39, HBA 9, HBD 4, PSA 184.37, QED 0.32
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(OC(F)(F)F)c1
InChIKey: XIMQMECIXPDQER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.37, ALogP 4.1, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1
InChIKey: JTHVEMXEJRSLPM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.4, ALogP 3.21, HBA 3, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): NC(=O)c1csc([C@@H]2O[C@H](CSSC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: JIHGLORHRJMYSK-QZTLEVGFSA-N
Target: NAD kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHV7
Assay: Inhibition of Mycobacterium tuberculosis NAD kinase by modified HPLC based assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 557.64, ALogP -1.17, HBA 16, HBD 6, PSA 224.98, QED 0.14
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(F)CC2)cc1Cl
InChIKey: SXUJMLVZOLOFHO-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.98, ALogP 5.34, HBA 4, HBD 0, PSA 43.86, QED 0.49
Compound (SMILES): O=C(NC(=O)c1ccccc1OCc1ccccc1)NC1c2ccccc2-c2ccccc21
InChIKey: NWEVSSFAGUEPNP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.5, ALogP 5.48, HBA 3, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1
InChIKey: NGMYNFJANBHLKA-LVKFHIPRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) by fluorescence assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 514.53, ALogP 2.59, HBA 10, HBD 5, PSA 159.05, QED 0.31
Compound (SMILES): [3H]C([3H])([3H])n1c(-c2ccc(OCCCN3CCCC3)cc2)nc2ccccc2c1=O
InChIKey: PRPSMPHMELIHFQ-RLXJOQACSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Binding affinity to mouse histamine H3 receptor overexpressed in HEK293 cells
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 363.46, ALogP 3.47, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)C(C)(C)C)cc2Cl)CC1
InChIKey: HFDLRSVGMTZWBX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.95, ALogP 4.3, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(Br)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: GZSOOCRRNBOFFJ-INFSMZHSSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK by HPLC analysis
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 643.51, ALogP -0.79, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(O)CC2)cc1Cl
InChIKey: CUDXFXSBVVMGQV-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.99, ALogP 4.36, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCC(C(=O)O)CC2)cc1Cl
InChIKey: PTKBEQICSFJDHU-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 564, ALogP 4.7, HBA 5, HBD 1, PSA 81.16, QED 0.53