lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
InChIKey: QEBHUOACLHWAEG-IVSHIFORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 664.79, ALogP 5.65, HBA 7, HBD 3, PSA 112.49, QED 0.07
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: PIARWSPEDHQQNY-HYAUKLNUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 702.77, ALogP 6.02, HBA 7, HBD 4, PSA 121.28, QED 0.05
Compound (SMILES): CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: ZQTYSHNSWFSRTJ-MMSAGYDNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human recombinant 11beta-HSD2 expressed in Escherichia coli assessed as cortisol level after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.49, ALogP 2.13, HBA 3, HBD 3, PSA 78.43, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCOC3)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: UQHVRVYGEAIGAH-MRXNPFEDSA-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 10 mM glucose
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.53, ALogP 3.76, HBA 8, HBD 1, PSA 103.82, QED 0.57
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1
InChIKey: NEMXZEGROCPRLB-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 573.66, ALogP 3.4, HBA 6, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: JHZYSXKIQWSRHE-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 615.7, ALogP 3.6, HBA 7, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: JCUUWKUBIIMJSF-NLPFSADNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 2098 nM (pChEMBL 5.679999828338623)
Descriptors: MW 686.82, ALogP 4.79, HBA 8, HBD 3, PSA 129.56, QED 0.15
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCc3ccccc3)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: YBVRQIXRQLHGHQ-JKONGMBZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 720.84, ALogP 5.34, HBA 8, HBD 3, PSA 129.56, QED 0.11
Compound (SMILES): C[C@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-CYBMUJFWSA-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 10 mM glucose
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN(C)C)cc1Cl
InChIKey: BSXKQZASVPAQPC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 346.3, ALogP 5.09, HBA 3, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(/C(C)=N\OCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1
InChIKey: QLDYDHDTENAFAF-NPDCHJBDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 > 666 nM (pChEMBL 6.177000045776367)
Descriptors: MW 660.78, ALogP 4.26, HBA 8, HBD 3, PSA 129.56, QED 0.15
Compound (SMILES): CCCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(c2ccccc2)S(C)(=O)=O)c1
InChIKey: XBWLJTOPNFHUQX-TUDOCBHASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells overexpressing APP with Swedish mutation assessed as inhibition of amyloid beta 40 production
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 708.83, ALogP 5.71, HBA 8, HBD 3, PSA 129.56, QED 0.07
Compound (SMILES): Cn1c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)cc2ccccc21
InChIKey: VFJCBPIZXGHCID-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain (219-462) expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 489.02, ALogP 7.64, HBA 4, HBD 1, PSA 42.74, QED 0.26
Compound (SMILES): N=C(NCCCCc1ccccc1)SCCCc1c[nH]cn1
InChIKey: GILFIGFCCGSEPL-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 316.47, ALogP 3.62, HBA 3, HBD 3, PSA 64.56, QED 0.38
Compound (SMILES): CCCCCCOc1ccc2c(c1)CC(CN(C)C)C2=O
InChIKey: XRRUCIHFSDMMFV-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.42, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CCCCCCCCCCCC/C(=C\CCCC(=O)O)[N+](=O)[O-]
InChIKey: ZNCCLONFJQTFGL-BMRADRMJSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARalpha by scintillation proximity assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: RSFXTHIRRXEJJD-NSHDSACASA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 476.54, ALogP 2.33, HBA 8, HBD 5, PSA 175.47, QED 0.31
Compound (SMILES): Cn1ccc2cccc(COc3cccc(-c4c(Cc5ccccc5)cnc5c(C(F)(F)F)cccc45)c3)c21
InChIKey: ZBNWVQXJYIJWEI-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha/LXRbeta expressed in HEK293 cells measured after 20 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 522.57, ALogP 8.58, HBA 3, HBD 0, PSA 27.05, QED 0.22
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: WZTDVYLUJJBAFN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 437.29, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CCN(C)CC2)cc1
InChIKey: UNISUAWDXBDHRH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Inhibition of SRC2 binding to TRalpha receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.49, ALogP 3.47, HBA 4, HBD 0, PSA 32.78, QED 0.49
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: KNBKYJWSHYOTTH-KRWDZBQOSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: XHXQQNMOHJNIJD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 453.44, ALogP 3.78, HBA 7, HBD 2, PSA 93.57, QED 0.54
Compound (SMILES): CCCNc1nc2ccccc2c(=O)[nH]1
InChIKey: KCSKLFOUSOPWDI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 203.25, ALogP 1.74, HBA 3, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): COc1ccc(C(=O)N(C)c2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: WIDMBOPKLMRSFC-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 466.48, ALogP 4.41, HBA 6, HBD 1, PSA 71.89, QED 0.53
Compound (SMILES): Cc1ccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)s1
InChIKey: TTYSBVYYRWWKNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 327.45, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.86
Compound (SMILES): COCCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: ZZAPJOCTVLDGNQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 496.51, ALogP 4.4, HBA 7, HBD 2, PSA 89.91, QED 0.38
Compound (SMILES): NC[C@@H]1CN(c2c(-c3ccccc3)cnc3[nH]ncc23)CCO1
InChIKey: YBRZCAKSBYWZTC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.37, ALogP 1.79, HBA 5, HBD 2, PSA 80.06, QED 0.77
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O
InChIKey: FWPVXLYOKAOERT-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human Aggrecanase 1
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(N2CCOCC2)c(OCCO)c1
InChIKey: KOIZRQXNKHUNGR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 507.53, ALogP 4.21, HBA 7, HBD 2, PSA 83.92, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCCCC2)cc1Cl
InChIKey: NRBROKUHEWZPIP-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells in presence of 10 % (v/v) human serum
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 519.99, ALogP 5.39, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(Cl)c1F
InChIKey: QFLHFFBCSDMNNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.81, ALogP 4, HBA 2, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21)c1ccccn1
InChIKey: WJQBOBGVBBZLJU-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.8, ALogP 4.02, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: OFRWMWHKNKWEHT-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): CCCOCCn1c(=O)c(NCCN2CCOCC2)nc2ncc(-c3ccc(OC)nc3)cc21
InChIKey: JURNIMBDYZFIHX-UHFFFAOYSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Inhibition of PDE6
Measurement: IC50 = 61.8 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.56, ALogP 2.03, HBA 10, HBD 1, PSA 103.63, QED 0.42
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JEWBJGBJGWCFIU-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 557.65, ALogP 0.8, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCN[C@@H](C)C2)cc1Cl
InChIKey: DRCFLTJGTPNADQ-JKSUJKDBSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.01, ALogP 4.2, HBA 5, HBD 1, PSA 55.89, QED 0.6
Compound (SMILES): Cc1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: RFGCWJZOFBNOEK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 199.21, ALogP 1.48, HBA 3, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): COCCOc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)c(Cl)c1
InChIKey: UYDOMGYRFNETNI-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.94, ALogP 4.42, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1
InChIKey: OWBQCPZBRPKYKE-UHFFFAOYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Binding affinity to SphK1 in HEK293 cells assessed as direct target engagement incubated for 24 hrs followed by thermal denaturation at 61 degreeC by ITDRF-CETSA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.45, ALogP 3.73, HBA 8, HBD 2, PSA 95.7, QED 0.6
Compound (SMILES): Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4ccccn4n3)cc2)n1
InChIKey: FOSALFAKSPTCPP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 382.43, ALogP 3.77, HBA 7, HBD 0, PSA 70.13, QED 0.46
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN([35S](C)(=O)=O)CC1=O
InChIKey: RATQHHUOBPYUKD-FFSUGBGASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to human MCH1R expressed in CHO cells by scintillation counting per mg of protein
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 622.71, ALogP 3.01, HBA 6, HBD 0, PSA 90.47, QED 0.43
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCN(S(C)(=O)=O)CC1=O
InChIKey: RATQHHUOBPYUKD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 622.71, ALogP 3.01, HBA 6, HBD 0, PSA 90.47, QED 0.43
Compound (SMILES): O=C(NC1CCc2ccccc2C1)N1CCC(c2nc(-c3ccccn3)no2)CC1
InChIKey: BYFSZZCFOSXKJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.49, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.72
Compound (SMILES): CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIKey: MGYKOHKOKIMQCR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.63, ALogP 5.48, HBA 8, HBD 1, PSA 93.07, QED 0.26
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIKey: IDKAQKKABQCPDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.45, ALogP 4.18, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CCC2CCCC2)c(=O)[nH]c1=O
InChIKey: GEDPGHCHJLPGEG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 372.53, ALogP 4.45, HBA 4, HBD 1, PSA 54.86, QED 0.76
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)cc4)n3)CC2)CC1
InChIKey: ITTIYGIDVCHZLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to thrombin
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.02, ALogP 2.83, HBA 6, HBD 1, PSA 68.78, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: BPQUKDOJAFTDQI-XCVCLJGOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 331.76, ALogP 3.5, HBA 3, HBD 4, PSA 90.46, QED 0.39
Compound (SMILES): O=C(Cn1cnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: KAUVVMPQUJSRIS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.89, ALogP 3.17, HBA 8, HBD 2, PSA 110.91, QED 0.45
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
InChIKey: HLEGFMMPJFQDLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 366.46, ALogP 3.3, HBA 4, HBD 1, PSA 71.93, QED 0.63
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2CC=CC2)c(=O)[nH]c1=O
InChIKey: ODSMOIIQCHGBJY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.45, ALogP 3.86, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(N)=O
InChIKey: CXOUMFOWTCPDTM-FWDQWPAOSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by glutathione competitive assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 1800.02
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: SXIYSYYSKHUTQQ-RDJZCZTQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 5.82 nM (pChEMBL 8.229999542236328)
Descriptors: MW 492.94, ALogP 3.08, HBA 6, HBD 2, PSA 83.44, QED 0.55
Compound (SMILES): Cn1cnnc1C1CCN(C(=O)NC2CC2c2ccccc2)CC1
InChIKey: PMWSGFIJYUECNG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.42, ALogP 2.26, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C(F)(F)C(F)(F)F)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZXXGFBBNJBARSN-AWTHMBSUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 525.56, ALogP 6.16, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2noc(C3CCN(C(=O)NC4CC4c4ccccc4)CC3)n2)cc1
InChIKey: PPZAIZWNHZKGPM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.56, ALogP 3.59, HBA 6, HBD 1, PSA 105.4, QED 0.62
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCC2)c1
InChIKey: TWZLGHODZAWAGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.44, ALogP 3.87, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): C=C(C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(SC)cc3)OC[C@@]21C
InChIKey: RXVVCKDZPLPROM-YJKNTMTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 450.64, ALogP 6.2, HBA 4, HBD 1, PSA 46.53, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4ccn(S(=O)(=O)c5cccc6nonc56)c4c3)cn2)CC1
InChIKey: CRXFYGMLTVAQJD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.53, ALogP 2.62, HBA 10, HBD 0, PSA 110.25, QED 0.39
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: DGPHZPWHJQRFAV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 358.51, ALogP 4.06, HBA 4, HBD 1, PSA 54.86, QED 0.82
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CCCC2)c(=O)[nH]c1=O
InChIKey: JXFZCVFDARIQRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N mutant assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 342.44, ALogP 3.7, HBA 4, HBD 1, PSA 64.09, QED 0.9
Compound (SMILES): O=C(/C=C/c1ccc[nH]1)c1ccccc1
InChIKey: IROAIBYOOAEFGE-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 197.24, ALogP 2.91, HBA 1, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): C=C1CCO[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]12C
InChIKey: CEDQCHHKNHJFKO-WWHWENCNSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.63, ALogP 5.95, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2cnc3ccn(S(=O)(=O)c4cccc5nonc45)c3c2)CC1
InChIKey: WRYJHOBTINUUEH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 489.52, ALogP 2.17, HBA 10, HBD 0, PSA 127.32, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: HGNJZHKQNIASIY-MIKGUVKESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1129.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: BYXVZRTUXLLPFS-HMCUWELVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1168.46
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3nccc4ccccc34)no2)CC1
InChIKey: HRCSHGYOQCEMTF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 439.52, ALogP 4.73, HBA 5, HBD 1, PSA 84.15, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCN4CCOCC4)c4ccccc34)C(=O)NC2=O)c2ncccc21
InChIKey: RHJNQTDEEXCGSA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant IKK2 expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 469.55, ALogP 2.82, HBA 7, HBD 1, PSA 81.39, QED 0.44
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1
InChIKey: QRGBOABBMKYMLG-UXHICEINSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 478.01, ALogP 2.42, HBA 5, HBD 2, PSA 109.57, QED 0.61
Compound (SMILES): CCc1oc(CCc2cc(N3CCOCC3)cc(NCC#N)n2)nc1C
InChIKey: UACCRJPDOVASAL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG channel in HEK293 cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 355.44, ALogP 2.5, HBA 7, HBD 1, PSA 87.21, QED 0.76
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: RWHIDQWJRLHVCH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 568.59, ALogP 6.68, HBA 4, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N(CCCO)Cc1ccc(F)cc1
InChIKey: TVRSQRQEYMGJLM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.59, ALogP 5.65, HBA 4, HBD 1, PSA 48.71, QED 0.34
Compound (SMILES): COCC(O)CN(Cc1ccc(F)cc1)C(=O)CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1
InChIKey: IASPSPWFDMHKDS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 529.05, ALogP 5.38, HBA 5, HBD 1, PSA 66.15, QED 0.36
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1ccccc1)Cc1ccccc1F
InChIKey: JKNMLQBDAFABJN-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 by continuous fluorimetric assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.52, ALogP 2.06, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): COc1cccc(N2C(C(C)=O)=NN(c3ccc(Cl)cc3)C2c2ccc(N3CCOCC3)cc2)c1
InChIKey: AYULBOXVHKIVEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]rimonabant from human CB2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3919 nM (pChEMBL 5.409999847412109)
Descriptors: MW 490.99, ALogP 5.11, HBA 7, HBD 0, PSA 57.61, QED 0.48
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccccc1
InChIKey: NFHCBRWUVWGFHZ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 341.8, ALogP 2.32, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCCC1
InChIKey: LOYNXKUDTAAJJS-KRWDZBQOSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.87, ALogP 2.98, HBA 3, HBD 2, PSA 81.99, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(Cc3c(C)nc4cc(C)nc(C)n34)CC2)cc1
InChIKey: LPJGAZGHYONJPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.48, ALogP 2.99, HBA 6, HBD 0, PSA 45.9, QED 0.71
Compound (SMILES): Cn1cccc1CNC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: NKTMNGMXYFVHFC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 458.53, ALogP 4.75, HBA 4, HBD 1, PSA 42.2, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: MNOJZNBDQCIJLT-AWEZNQCLSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.82, ALogP 1.36, HBA 5, HBD 2, PSA 99.81, QED 0.76
Compound (SMILES): Cc1nc(C)c(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)s1
InChIKey: NITBWRSUGPDTIJ-AWEZNQCLSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.87, ALogP 2.39, HBA 5, HBD 2, PSA 94.88, QED 0.76
Compound (SMILES): CCC(CC)(c1ccc(F)cc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIKey: UKQYWSZNBDTCGM-YNMPKEEJSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of rat HMG-CoA reductase using 0.37 MBq DL-[3-14C]HMG-CoA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.57, ALogP 5.66, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1
InChIKey: NKSUVPDDRBSPTR-HNNXBMFYSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.84, ALogP 1.62, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1cccnc1
InChIKey: BEXVBWGCOSRYDF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 550.6, ALogP 6.54, HBA 4, HBD 1, PSA 50.16, QED 0.25
Compound (SMILES): O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(=O)[nH]c1
InChIKey: XWTMTWASFBCEMU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.6, ALogP 5.83, HBA 4, HBD 2, PSA 70.13, QED 0.26
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3c(=O)[nH]c(N(C)C)nc3[nH]2)CC1
InChIKey: OIAXKPXJNIOPBF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.47, ALogP 1.65, HBA 6, HBD 2, PSA 80.49, QED 0.7
Compound (SMILES): CC(NC(=O)CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)c1ccc(=O)[nH]c1
InChIKey: VNTWDOQRHBRZPF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in HEK293 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 486.54, ALogP 4.66, HBA 4, HBD 2, PSA 70.13, QED 0.51
Compound (SMILES): CC[C@@H]1Sc2ccccc2O[C@@H]1c1ccc(OCCCN2CCCC2)cc1
InChIKey: YYOXBGHALUHPAP-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [35S]MK499 binding to human ERG transfected in HEK293 cells by microscintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.56, ALogP 5.56, HBA 4, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(F)cc4)CC3)n2c(C)n1
InChIKey: RTYGYVMXTLAVMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]SCH23390 from human cloned dopamine D2 long receptor expressed in CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.44, ALogP 3.12, HBA 5, HBD 0, PSA 36.67, QED 0.72
Compound (SMILES): CCn1nc(-c2cccs2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: DMDNERFCUCYCGM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.32, ALogP 0.59, HBA 8, HBD 0, PSA 82.67, QED 0.69
Compound (SMILES): CC1=C(c2ccc(OCCCN3CCCC3)cc2)Oc2ccccc2S1(=O)=O
InChIKey: KIJIJUXKXSTTLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 399.51, ALogP 4.11, HBA 5, HBD 0, PSA 55.84, QED 0.68
Compound (SMILES): COc1cccc2c1S(=O)(=O)C(C)C(c1ccc(OCCCN3CCCC3)cc1)O2
InChIKey: OEPQINMROZHEAJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3ccc4ccccc4c3)no2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NDXBGWPIFXJVFP-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.35, ALogP 0.4, HBA 8, HBD 4, PSA 129.07, QED 0.53
Compound (SMILES): COc1cccc2c1OC(c1ccc(OCCCN3CCCCC3)cc1)C(C)S2(=O)=O
InChIKey: DVRYVDLSLSFVCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inverse agonist activity at human cloned histamine H3 receptor assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding by cell-based assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 445.58, ALogP 4.25, HBA 6, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): Cn1cc(C2=C(c3nn(CCCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
InChIKey: TWVTVLUWZFNUGB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.49, ALogP 2.78, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): C[C@@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-IJLUTSLNSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibitory constant against ROCK1
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): Nc1ncc(-c2ccc(C(F)(F)F)cc2)c(-c2c[nH]c3ccccc23)n1
InChIKey: MFDANRLNPBAUHU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.34, ALogP 4.89, HBA 3, HBD 2, PSA 67.59, QED 0.54
Compound (SMILES): CN1CCC[C@@H]1COc1cnc(Cl)c(OCc2ccc(Cl)nc2)c1
InChIKey: PLBWSQXHXCLSCU-CYBMUJFWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 368.26, ALogP 3.84, HBA 5, HBD 0, PSA 47.48, QED 0.73
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(c1cccs1)c1cccs1.[Br-]
InChIKey: QKBNQVVTYRQENH-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 468.66, ALogP 5.56, HBA 5, HBD 0, PSA 35.53, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCC2)C1
InChIKey: USVCWSAJUAARAL-MEMLXQNLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.54, ALogP 4.67, HBA 6, HBD 1, PSA 69.2, QED 0.49
Compound (SMILES): Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O
InChIKey: FQPNWTQWSMOJRB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R-mediated colony formation in human MCF7 cells after 12 days by MTT assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.38, ALogP 3.44, HBA 7, HBD 4, PSA 102.62, QED 0.5
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C1(O)c2ccccc2-c2ccccc21
InChIKey: VJOYACFUOINUHV-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 335.4, ALogP 2.54, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: MVEPXAZDSUKBQJ-VDVBFHQISA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 454.64, ALogP 4.44, HBA 5, HBD 1, PSA 46.53, QED 0.42
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
InChIKey: XLAKJQPTOJHYDR-QTQXQZBYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 484.66, ALogP 4.67, HBA 6, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(O)c2ccccc2Oc2ccccc21.[Br-]
InChIKey: OWSMBRZAWZLSGI-IJADKNTHSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 486.59, ALogP 4.65, HBA 5, HBD 1, PSA 64.99, QED 0.3
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: ISAYAZQESZCJCU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 607.63, ALogP 5.66, HBA 8, HBD 2, PSA 114.04, QED 0.24
Compound (SMILES): O=C1N(CCN2C[C@H]3CC[C@H](CC3)C2)CCN1c1cccc(Cl)c1
InChIKey: JGRQIRDAIIUUCX-IYBDPMFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 347.89, ALogP 3.7, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): Cl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F
InChIKey: TZWXUQQRGYTXLS-XVUIFDSFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 2.52, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cc(F)cc(F)c3)s2)cc1OCCO
InChIKey: ATESJOJGSWWETO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 420.44, ALogP 3.64, HBA 6, HBD 2, PSA 80.68, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3ccc(F)c(Cl)c3)s2)cc1OCCO
InChIKey: IXAHGCSQQMXJED-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.89, ALogP 4.16, HBA 6, HBD 2, PSA 80.68, QED 0.55