lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1OC1CCOC1
InChIKey: DABWMCYEHVDPBR-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.47, ALogP 3.62, HBA 8, HBD 0, PSA 70.76, QED 0.62
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: JUYLDKHOYZAAGS-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.97, ALogP 5.51, HBA 4, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): CNC(=O)C(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: IHKUIHITJQZGIU-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.55, ALogP 3.1, HBA 8, HBD 2, PSA 123.69, QED 0.51
Compound (SMILES): CCCCCCOc1cc(C)c(C(=O)CCN2CCNC(=O)C2)c(C)c1
InChIKey: OBGWNTSKGJQLFY-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 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 360.5, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): Cc1c(C(=O)NN2CCCC2)nn(-c2ccccc2)c1-c1ccc(C2CC2)cc1
InChIKey: XBPYJDXJGOUYDK-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 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.5, ALogP 4.47, HBA 4, HBD 1, PSA 50.16, QED 0.7
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Br)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: PNVLMKFFAAEKEP-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.87, ALogP 6.27, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): COc1ccc(CCn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: XGYDHOXOSWVSCX-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 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.49, ALogP 0.74, HBA 8, HBD 4, PSA 140.05, QED 0.2
Compound (SMILES): CC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): CC(C)C[C@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1
InChIKey: NRNKWZJLUHDQSO-GOSISDBHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.9, ALogP 4.13, HBA 6, HBD 0, PSA 70.63, QED 0.73
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1)NCc1ccc(F)cc1
InChIKey: JMIIKDVKBSQZMA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.58, ALogP 4.72, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CC1(CC(=O)NC2C3CC4CC(C3)CC2C4)CCCC1)NCc1ccccn1
InChIKey: RMFWDNOJYUOBQY-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.57, ALogP 3.98, HBA 3, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): CCN1CCN(C(=O)CC2(CC(=O)NC3C4CC5CC(C4)CC3C5)CCCC2)CC1
InChIKey: BFFIVGKOIKVGER-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.62, ALogP 3.43, HBA 3, HBD 1, PSA 52.65, QED 0.72
Compound (SMILES): O=C(CC1(CC(=O)N2CCCC2)CCCC1)NC1C2CC3CC(C2)CC1C3
InChIKey: BAHYYWZZMFSSME-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 372.55, ALogP 3.89, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCc1c(C(=O)NN2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: RUNVBMBQAGGAGI-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.42, ALogP 6.03, HBA 4, HBD 1, PSA 50.16, QED 0.48
Compound (SMILES): CCCCCCn1c(NCCNC(=N)N)nc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1=O
InChIKey: BDNLOAMMLSTYIO-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 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 456.38, ALogP 2.24, HBA 7, HBD 4, PSA 130.82, QED 0.23
Compound (SMILES): CC(C)CC(c1nncn1C)N(Cc1ccccc1C(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIKey: BRHIZRZGCPKLJC-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.92, ALogP 6.15, HBA 5, HBD 0, PSA 57.74, QED 0.42
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1COc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1
InChIKey: RJNWBBKBWBZHPH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 539.38, ALogP 8.79, HBA 3, HBD 0, PSA 35.01, QED 0.22
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Cl)c1
InChIKey: STMSRTJNGSQKNC-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 311.85, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): CC(C)(CC(=O)NC1C2CC3CC(C2)CC1C3)Cc1nc(C2CC2)no1
InChIKey: APSPAENJXYAQKC-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.5, ALogP 3.85, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): N=C(NCc1ccccc1Cl)SCCCc1c[nH]cn1
InChIKey: XIRFTMAJUYTWHW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in human U2OS cells increase in beta-arrestin2 recruitment after 2 hrs by luminescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): CC(CN)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: QIUSLJYMNMJMRD-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 447.54, ALogP 3.32, HBA 8, HBD 2, PSA 120.61, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1I
InChIKey: AEJPAZYWEGTVRS-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 403.3, ALogP 4.38, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(I)c1
InChIKey: STFCAGFEWNVMMB-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.3, ALogP 4.38, HBA 3, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl
InChIKey: OJASFOKEQJZOBK-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.54, ALogP 5.21, HBA 5, HBD 0, PSA 57.69, QED 0.23
Compound (SMILES): CCCCCCSc1cc(Cl)c(C(=O)CCN(C)C)c(Cl)c1
InChIKey: FMAGUGAMAUFDGT-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 362.37, ALogP 5.8, HBA 3, HBD 0, PSA 20.31, QED 0.3
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C(=O)N[C@H](C)c3ccccc3)c2)c1
InChIKey: KXISFJPUHFUAMS-RXMJOPNQSA-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 587.67, ALogP 4.96, HBA 5, HBD 4, PSA 99.69, QED 0.18
Compound (SMILES): N=C(NCCc1ccc(Br)cc1)SCCCc1c[nH]cn1
InChIKey: MKMJRTOOXQDCEE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 367.32, ALogP 3.61, HBA 3, HBD 3, PSA 64.56, QED 0.4
Compound (SMILES): CO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: NOHSCRMBTHXJAZ-TZUQGGKVSA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 644.74, ALogP 3.77, HBA 8, HBD 3, PSA 129.56, QED 0.19
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1Cl
InChIKey: ORZUZXZETYSZTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 572.94, ALogP 9.16, HBA 3, HBD 0, PSA 35.01, QED 0.19
Compound (SMILES): Cn1c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)cc2ccccc21
InChIKey: IOWZLHRNMKWCPX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 523.56, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): N=C(NC=C(c1ccccc1)c1ccccc1)NCCCc1c[nH]cn1
InChIKey: LLFVTPXUSSZUQB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.45, ALogP 3.55, HBA 2, HBD 4, PSA 76.59, QED 0.3
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-ZDUSSCGKSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(-c2ccc(C(=O)CCN(C)C)cc2)cc1
InChIKey: MNCVIWUMQIDQDU-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 353.51, ALogP 5.45, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CCCCC/C=C(\C/C=C\CCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: ZYFTUIURWQWFKQ-QIAGQCQHSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 325.45, ALogP 5.49, HBA 3, HBD 1, PSA 80.44, QED 0.19
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(c3ccccc3)S(C)(=O)=O)c2)c1
InChIKey: BGEADCXJYGZUSB-JHOUSYSJSA-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 651.73, ALogP 4.77, HBA 7, HBD 3, PSA 125.04, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(S(=O)(=O)c2ccc(OC)cc2)c1
InChIKey: MTCIPTUJJRPMSH-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 737.87, ALogP 5.57, HBA 8, HBD 3, PSA 134.27, QED 0.12
Compound (SMILES): O=c1[nH]cnc2c([C@@]3(CO)NC[C@H](O)[C@@H]3O)c[nH]c12
InChIKey: AEUGGDFVABOKCJ-DQBIJJQNSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.26, ALogP -2.24, HBA 6, HBD 6, PSA 134.26, QED 0.36
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: AMBOYCWPKZEJFM-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 406.24, ALogP 1.45, HBA 8, HBD 3, PSA 105.32, QED 0.6
Compound (SMILES): N=C(N)N1CC=C(CCNC(=O)[C@@H]2C[C@@H]3CC[C@@H](O)C[C@@H]3N2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](O)Cc2ccccc2)C1
InChIKey: YNAKQOCSOOKXJP-VCNFNBSBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 616.76, ALogP 1.09, HBA 6, HBD 6, PSA 172.08, QED 0.12
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN2CC2C)cc1
InChIKey: MRNLUXWPRMGWSN-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 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.42, ALogP 3.92, HBA 3, HBD 0, PSA 29.31, QED 0.37
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CC2C)c(Cl)c1Cl
InChIKey: DDNLDCCXWKXEIV-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 406.38, ALogP 4.62, HBA 4, HBD 0, PSA 54.22, QED 0.32
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)C[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: HZUJMSCCRVBNCT-XJZSZEIDSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 875.04, ALogP 0.63, HBA 9, HBD 9, PSA 271.33, QED 0.08
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IYGKPBRLQXILEX-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): O=C(Nc1ccc(F)c(F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: IDDDLYUCFTZIJO-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.38, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CN(CCCn1c(=O)oc2ccccc21)Cc1ccc(Cl)cc1
InChIKey: WZVNVPLDLQEJNH-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 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 330.81, ALogP 3.77, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): Cc1ccccc1CN(C)CCCn1c(=O)oc2ccccc21
InChIKey: VVDAGZXITNQWJW-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 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 310.4, ALogP 3.43, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): Cc1cc(OCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: PRIXMKFORFZRFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.49, ALogP 3.1, HBA 6, HBD 1, PSA 91.73, QED 0.32
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIKey: NTRLABAGVAIIGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.51, ALogP 2.45, HBA 6, HBD 2, PSA 111.6, QED 0.3
Compound (SMILES): O=C(c1cc2[nH]c(=O)c3ccccc3n2n1)N1CCCNCC1
InChIKey: FHZFSCLZULVSOX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.35, ALogP 0.61, HBA 5, HBD 2, PSA 82.5, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc(F)c(Cl)c1
InChIKey: QOQUTGPQLQCUSD-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.83, ALogP 3.74, HBA 2, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: RWLJEWOYURWKLV-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.47, ALogP 4.99, HBA 5, HBD 2, PSA 67.79, QED 0.51
Compound (SMILES): N#Cc1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: JZHYUFZRYZRTGH-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 332.41, ALogP 2.82, HBA 3, HBD 0, PSA 50.58, QED 0.86
Compound (SMILES): COc1ccccc1CN(C)CCCCn1c(=O)oc2ccccc21
InChIKey: KZAFYRWLLSLGFA-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 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 340.42, ALogP 3.52, HBA 5, HBD 0, PSA 47.61, QED 0.59
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2ccccc21
InChIKey: ZYTNFBHCEBPFQV-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 360.37, ALogP 3.31, HBA 4, HBD 4, PSA 98.66, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(C(=O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: VKQREXCKIKMRDI-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 466.44, ALogP 4.02, HBA 7, HBD 2, PSA 97.75, QED 0.49
Compound (SMILES): CN1CCCN(C(=O)c2cnn3c2[nH]c(=O)c2ccccc23)CC1
InChIKey: JNEAPOGYRXEHLQ-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 325.37, ALogP 0.95, HBA 5, HBD 1, PSA 73.71, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc2[nH]ncc2c1N1CCOC(CN)C1
InChIKey: RCMLOOJGYJFCJA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.34, ALogP 0.3, HBA 7, HBD 2, PSA 106.36, QED 0.78
Compound (SMILES): Cc1ccc(CN(C)CCCCn2c(=O)oc3ccccc32)c(C)c1
InChIKey: ZPGCVPHXEZTDIN-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 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 338.45, ALogP 4.12, HBA 4, HBD 0, PSA 38.38, QED 0.61
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1CCc2ccccc21
InChIKey: GGROFGQUXKCNCF-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 2.22, HBA 4, HBD 4, PSA 98.66, QED 0.68
Compound (SMILES): Cn1nncc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: AAIJGPZTKOCAPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.47, ALogP 0.9, HBA 9, HBD 2, PSA 118.17, QED 0.6
Compound (SMILES): CCCCc1c(-c2ccc(O)cc2)n(C)c2nccnc12
InChIKey: FWKQRXNJOJJWHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P00546
Assay: Inhibition of hemagglutininin-tagged Saccharomyces cerevisiae MNY629 Cdc28/Clb2
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 281.36, ALogP 3.68, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Nc3ccccc3)ccc12)C(=O)O
InChIKey: CCTDBXLXFNHDIL-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.6, ALogP 5.09, HBA 5, HBD 4, PSA 124.6, QED 0.28
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)c(Cl)c1
InChIKey: OJGCUCNESMAFSG-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.31, ALogP 4.25, HBA 2, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccc(Cl)cc1
InChIKey: GJGAZYGASNPFFE-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: AXZVVRJAQSRTQU-LHURNMPVSA-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 544.77, ALogP 5.84, HBA 6, HBD 2, PSA 93.06, QED 0.34
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O)C[C@H](OC(C)=O)[C@@H](CO[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: YOZKWYWLNLRSPN-NPFQLLRGSA-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 718.93, ALogP 4.87, HBA 11, HBD 3, PSA 158.05, QED 0.2
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: MXYCIYIEDBDHNI-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 486.41, ALogP 4.64, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): O=C(NC(=O)c1ccccc1C(F)(F)F)NC1c2ccccc2-c2ccccc21
InChIKey: FYLINPHDUYEVNW-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 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.37, ALogP 4.91, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): O=C(NC(=O)c1c(Cl)cccc1Cl)NC1c2ccccc2-c2ccccc21
InChIKey: IDNMTTDCIJUOQQ-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 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 397.26, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCc3ccccc3)ccc12)C(=O)O
InChIKey: TUJKFLFRSWBCFZ-QHCPKHFHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 511.63, ALogP 4.76, HBA 5, HBD 4, PSA 124.6, QED 0.27
Compound (SMILES): C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3cc(OC)c4c(c3)OCO4)[C@](OC)(C1=O)[C@H]2O
InChIKey: WEUKJHJYSZGNIC-WYGHCGJFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as inhibition of transformation of AA to PGH2 by EIA
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.44, ALogP 2.37, HBA 7, HBD 1, PSA 83.45, QED 0.73
Compound (SMILES): CC1CCCCN1CCN1CCN(c2cccc(Cl)c2)C1=O
InChIKey: ILLQMENNVJLGMH-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 321.85, ALogP 3.46, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3SC2c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: UOAHFKDLHQRAHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 425.53, ALogP 4.55, HBA 5, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(C2Sc3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIKey: YOIIVBKCDGFPTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescence assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.53, ALogP 4.54, HBA 4, HBD 0, PSA 54.45, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(Br)cc1Cl
InChIKey: CDHZBYRRAMLTLK-LLVKDONJSA-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 515.75, ALogP 5.16, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N(C)C)cc1Cl
InChIKey: IOMVGKPBOKVCRI-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.93, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): C[C@@]12c3ccc4c(c3C(=O)c3occ(c31)C(=O)C[C@H]2OC(=O)CCC(=O)O)CCC4=O
InChIKey: BOVHHQURIUJAOR-MWTRTKDXSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.39, ALogP 2.62, HBA 7, HBD 1, PSA 127.95, QED 0.74
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: HYGRWPFOTXXMNB-XPWFQUROSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK by HPLC analysis
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 564.61, ALogP -1.55, HBA 18, HBD 6, PSA 238.62, QED 0.11
Compound (SMILES): COc1cccc(C(=O)N2CCN(c3ccc(NC(=O)C(C)(C)C)cc3Cl)CC2)c1
InChIKey: YWNPKQXKLXFOKJ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 429.95, ALogP 4.3, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[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: XCFYBTAPNKJBFG-MHARETSRSA-N
Target: NAD kinase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHV7
Assay: Inhibition of Mycobacterium tuberculosis NAD kinase by modified HPLC based assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 722.4, ALogP -0.02, HBA 18, HBD 6, PSA 238.62, QED 0.08
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2s1
InChIKey: VJYQHQURJHBIFS-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2882 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.58, ALogP 3.05, HBA 5, HBD 2, PSA 100.83, QED 0.42
Compound (SMILES): Cc1nc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: CCZONHPFHPWFBE-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2677 nM (pChEMBL 5.570000171661377)
Descriptors: MW 437.5, ALogP 1.98, HBA 6, HBD 2, PSA 126.86, QED 0.43
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(Cl)cc1NC2c1c(F)cccc1Cl
InChIKey: GCHDAQVOSYMNLW-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.3, ALogP 6.35, HBA 3, HBD 2, PSA 41.13, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1F
InChIKey: RJHPFQXASHHUEK-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.51, ALogP 3.72, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1Cl
InChIKey: VMVKIHDYEAVBLX-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 564.99, ALogP 4.26, HBA 5, HBD 1, PSA 82.19, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(C(=O)O)cc1NC2c1c(F)cccc1Cl
InChIKey: PPBMLIQCJIYEKS-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.86, ALogP 5.4, HBA 4, HBD 3, PSA 78.43, QED 0.61
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C1CCOCC1
InChIKey: HRQNZHYSGCIOJM-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.93, ALogP 3.67, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): COc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)(C)C2
InChIKey: DEMRXOWYVZHJPF-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.47, ALogP 5.23, HBA 4, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: CIJYZEUBMNBVJS-QKDODKLFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDE from delta opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 557.65, ALogP 0.66, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): CCCCN1c2cc(C)ccc2NC2=C(C(=O)CC(C)(C)C2)C1c1c(F)cccc1Cl
InChIKey: YUJLADBPOGGNAK-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.99, ALogP 7.2, HBA 3, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OCCN(C)C)cc1Cl
InChIKey: YARQGMNXAANHIE-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 523.98, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C(=O)O)n[nH]1
InChIKey: BXTCTDFOGVZXHP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 211.26, ALogP 1.73, HBA 3, HBD 2, PSA 69.22, QED 0.75
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(C)c2o1
InChIKey: YHTZPOXDQYMATN-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.54, ALogP 2.89, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): O=c1[nH]c2cc(-c3cccc(F)c3)nn2c2ccccc12
InChIKey: LIFULKIBTCDMPR-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 279.27, ALogP 2.98, HBA 3, HBD 1, PSA 50.16, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)c(OC)c1
InChIKey: GILNDDYLQRZKNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.34, ALogP 2.86, HBA 5, HBD 1, PSA 68.62, QED 0.63
Compound (SMILES): O=C(O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ccc(Cl)cc2c1=O
InChIKey: IFFPNCKBDBQCNL-FMKGYKFTSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Competitive inhibition of Trypanosoma cruzi glycosomal GAPDH NAD+ binding site by ITC method
Measurement: Ki = 32270 nM (pChEMBL 4.489999771118164)
Descriptors: MW 355.73, ALogP -0.04, HBA 7, HBD 4, PSA 129.22, QED 0.61
Compound (SMILES): Cc1ccc(CN(Cc2ccc(C)s2)c2cc(C(=O)O)n[nH]2)s1
InChIKey: VGJMNYQMRKLKFY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.47, ALogP 4.05, HBA 5, HBD 2, PSA 69.22, QED 0.71
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GEUWIGAHXUXJEY-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 928 nM (pChEMBL 6.03000020980835)
Descriptors: MW 422.49, ALogP 2.19, HBA 5, HBD 2, PSA 113.97, QED 0.44
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)NC3CCCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: GJSIDPZVYHJMJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.54, ALogP 2.97, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): CN1CCN(C(=O)c2cccc(-c3cc4[nH]c(=O)c5ccccc5n4n3)c2)CC1
InChIKey: MVOJDKFPHMMCPE-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 387.44, ALogP 2.23, HBA 5, HBD 1, PSA 73.71, QED 0.57
Compound (SMILES): CSc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC1(CCCC1)C2
InChIKey: JAGBDJWFJCMSEX-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.58, ALogP 6.47, HBA 4, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CN(CCCn1c(=O)oc2ccccc21)Cc1ccccc1
InChIKey: ICVRRBZWGSYGJA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)Pentazocine from sigma 1 receptor in human Jurkat cells after 120 mins by liquid scintillation counting analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 296.37, ALogP 3.12, HBA 4, HBD 0, PSA 38.38, QED 0.7
Compound (SMILES): O=C(O)c1cc(N(Cc2ccc(F)cc2)Cc2ccsc2)[nH]n1
InChIKey: XAZWYKQUASNLCG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at GPR109a receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.37, ALogP 3.52, HBA 4, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): Cc1ncc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: GIFAHWUNLKIYPK-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.47, ALogP 5.64, HBA 5, HBD 0, PSA 60.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)on1
InChIKey: JUQJCAMVXDQFCM-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 382.42, ALogP 5.17, HBA 5, HBD 1, PSA 76.83, QED 0.45
Compound (SMILES): c1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
InChIKey: KPDDVERVGUWKIM-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.45, ALogP 5.87, HBA 3, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3
InChIKey: JFIBVDBTCDTBRH-REZTVBANSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric analysis
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.56, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.47
Compound (SMILES): NCCCOc1ccc(CN(C(=O)c2ccccc2OCCCN)c2nc3ccc(Oc4ccc(O)cc4)cc3s2)cc1
InChIKey: KYJPZMYERDBBNY-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 598.73, ALogP 6.1, HBA 9, HBD 3, PSA 133.16, QED 0.13
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(O)cc21
InChIKey: PPUVNTBWWLDXLY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.8, ALogP 2.34, HBA 8, HBD 1, PSA 89.49, QED 0.6
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: KVVWPXZPVSGWFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 366.49, ALogP 3.92, HBA 4, HBD 1, PSA 54.86, QED 0.7
Compound (SMILES): NCCCOc1ccccc1C(=O)Nc1nc2ccc(Oc3ccccc3)cc2s1
InChIKey: GYBCZPSNDNTEHI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.51, ALogP 5.07, HBA 6, HBD 2, PSA 86.47, QED 0.39
Compound (SMILES): CC(C)c1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: LWWXRGHSBKDLFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 342.46, ALogP 3.78, HBA 4, HBD 1, PSA 54.86, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KMCJHDQNROFVKK-IYXVXCLMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42