lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCc2cn(CCCCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: OXHFCAMGABAVGJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 606.81, ALogP 6, HBA 8, HBD 0, PSA 58.89, QED 0.18
Compound (SMILES): CC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: XAXLSVQFDZVYNG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 272.22, ALogP 4.54, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CCC(N)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: JKRXUDRMEIXFBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 286.25, ALogP 4.93, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: ZJNJPYFFMXVAGY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1
InChIKey: OBWKCACUZGJXHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N)C1(c2cccc3ccccc23)CCCCC1
InChIKey: UKMRWNNKRBSVIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Functional Uptake Assay (hDAT): Inhibition of human dopamine reuptake transporter was assayed using the recombinant human dopamine transporter expressed in either CHO-K1 or HEK293 cells using a published method (Pristupa, Z. B. et al., Mol. Pharmacol. 45: 125-135, 1994). Either CHO-K1 or HEK293 cells expressing human recombinant dopamine transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 50 nM [3H]dopamine was then added for an additional timed incubation period (10 to 30 minutes). After washing the cells to remove [3H]dopamine not internalized, the cells were lysed, and the amount of tritium in the lysate was measured using a liquid scintillation counter to determine [3H]dopamine uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM nomifensine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]dopamine uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was nomifensine, for which the IC50 value of 11 nM was obtained in a typical experiment.
Measurement: IC50 = 1286 nM (pChEMBL 5.889999866485596)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: GXDMUUDAPHURSU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 253.39, ALogP 4.39, HBA 1, HBD 1, PSA 26.02, QED 0.84
Compound (SMILES): CC(N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1
InChIKey: VRVDHYBVMARMIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Functional Uptake Assay (hSERT): Inhibition of human serotonin reuptake transporter was assayed using the recombinant human serotonin transporter expressed in HEK-293 cells. HEK-293 cells expressing human serotonin transporter were plated before the assay. Test compound and/or vehicle was preincubated with cells in modified HEPES buffer pH 7.1 or pH 7.4 for 20 minutes at 18 to 25° C. and 65 nM [3H]serotonin was then added for an additional timed incubation period (ten to thirty minutes). Cells with internalized [3H]serotonin were washed and the amount of tritium taken into cells is counted using a liquid scintillation counter to determine [3H]serotonin uptake. Non-specific binding of tritium was measured in a control reaction containing 10 uM fluoxetine, and was subtracted from the counts for assays to correct for non-specific binding of tritium. Reduction of [3H]serotonin uptake by 50 percent or more (50%) relative to an uninhibited control reaction indicates significant inhibitory activity. Compounds were screened at 10, 1, 0.1, 0.01 and 0.001 uM. The reference compound for the assay was fluoxetine, for which the IC50 value of 7.1 nM was obtained in a typical experiment.
Measurement: IC50 = 1514 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.32, ALogP 4.13, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: DIOWQSMFSBKMCS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC(C)C1(c2ccc3ccccc3c2)CCCCC1
InChIKey: WISXSHNMYCUZHH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at human recombinant NET expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 267.42, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CNC(C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: JWGAGXNBADXJOE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 286.25, ALogP 4.8, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCCCC1.Cl
InChIKey: OTPNHPXNYRVULV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.27, ALogP 5.15, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC(N(C)C)C1(c2ccc3ccccc3c2)CCCCC1.Cl
InChIKey: YQDMPWIZQSYQGP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 281.44, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCn2cc(CCN4CCN(c5ccccc5OC)CC4)nn2)c1-3
InChIKey: RXIFDJMCJKEING-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 7384 nM (pChEMBL 5.130000114440918)
Descriptors: MW 606.82, ALogP 5.65, HBA 8, HBD 0, PSA 58.89, QED 0.19
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OCCCCN2CCN(c4ccccc4OC)CC2)c1-3
InChIKey: SNXPYOZDXRKEER-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 525.74, ALogP 6.21, HBA 5, HBD 0, PSA 28.18, QED 0.29
Compound (SMILES): [O-][C@@H](CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RPLSMILMVIUFAQ-DORWBKLESA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase using maltose as substrate incubated for 30 mins and immediately heated for 2 mins by glucose oxidase method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.3, ALogP -4.22, HBA 6, HBD 5, PSA 124.21, QED 0.32
Compound (SMILES): CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2C=CC[C@H]21
InChIKey: CJRZFRLQNHKDCY-ZOWXZIJZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]aldosterone from Sprague-Dawley rat MR by liquid scintillation counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 288.35, ALogP 3.07, HBA 4, HBD 2, PSA 75.4, QED 0.51
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC1(C)C
InChIKey: WXVIJGGWLVLLLN-PRWKNARSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.44, ALogP 5.15, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): O=C(NC1CCC1)c1ccc(C#Cc2cccc(F)c2)nc1
InChIKey: NEMHWVUKNWAKTM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in CHO cells assessed as calcium mobilization
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 294.33, ALogP 2.9, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): O=C(CCN1CCC(c2nc(-c3ccccn3)no2)CC1)N1CCC[C@H]1c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: OJCDGMHBQVTOKH-QFIPXVFZSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 540.46, ALogP 5.25, HBA 7, HBD 1, PSA 104.04, QED 0.36
Compound (SMILES): Cn1nc(C2CCN(CCC(=O)N3CCC[C@H]3c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)cc1-c1ccncc1
InChIKey: UTOHWSYLKKQSIB-VWLOTQADSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 552.51, ALogP 5.6, HBA 6, HBD 1, PSA 82.94, QED 0.34
Compound (SMILES): CNC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: IDTNHWABXAOVGP-WVDJIFEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 433.89, ALogP 5.8, HBA 3, HBD 3, PSA 66.15, QED 0.48
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NCc1ccccc1
InChIKey: FMZKGKLLLCYGJW-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.98, ALogP 7.37, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): CC(C)NC(=O)O[C@@H]1[C@@H](C)c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC1(C)C
InChIKey: FEKIYUBTGQLEBI-AMXDTQDGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 461.94, ALogP 6.58, HBA 3, HBD 3, PSA 66.15, QED 0.41
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)NC1CCCCC1
InChIKey: BQZKKRYIQPCEKF-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 502.01, ALogP 7.5, HBA 3, HBD 3, PSA 66.15, QED 0.35
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AGHYGBDPJCIVIV-ODCWNRFASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 7.04, HBA 3, HBD 3, PSA 66.15, QED 0.31
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccccc1
InChIKey: AHKCYKRBIXSIRI-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)N(C)c1ccccc1
InChIKey: CGGZTWVBUGIESH-YHAMSUFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 475.54, ALogP 7.06, HBA 3, HBD 2, PSA 57.36, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: VSLUKKXMNNSNBH-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 525.98, ALogP 7.7, HBA 4, HBD 3, PSA 75.38, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5c(Cl)c[nH]c45)c3F)NC2(C)C)cc1Cl
InChIKey: XGOWPHQTSIPOSD-WHDAMIPWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 560.43, ALogP 8.35, HBA 4, HBD 3, PSA 75.38, QED 0.23
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc2c(c1)OCO2
InChIKey: NFDKLTXYOHDKAJ-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 505.52, ALogP 6.77, HBA 5, HBD 3, PSA 84.61, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: IFJGUKYWIWLDPD-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4c(Cl)c[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(C#N)cc1
InChIKey: KXBCOYPJDWNGLS-RMKBEBRYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 520.97, ALogP 7.56, HBA 4, HBD 3, PSA 89.94, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(Cl)cc1
InChIKey: FJKHMVREYRHITR-HWRSSNJWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 495.96, ALogP 7.69, HBA 3, HBD 3, PSA 66.15, QED 0.27
Compound (SMILES): COC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: RKWUBBSWFVETMO-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.55, ALogP 6.82, HBA 5, HBD 3, PSA 92.45, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1ccc(N(C)C)cc1
InChIKey: JMROMRUWLLLAJR-RKOGDMNLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.58, ALogP 7.1, HBA 4, HBD 3, PSA 69.39, QED 0.28
Compound (SMILES): CC(=O)c1ccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)cc1
InChIKey: PEEQAQFTZGENDO-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): C[C@H]1c2c(cc(F)c(-c3cccc4cc[nH]c34)c2F)NC(C)(C)[C@@H]1OC(=O)Nc1cccc(C#N)c1
InChIKey: DIAWBONHWJRWKZ-QWXGXRTQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 486.52, ALogP 6.91, HBA 4, HBD 3, PSA 89.94, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIKey: ZRFGZMFRRNHMLW-KUNJGFBQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at GR expressed in NHDF cells assessed as IL-1beta-mediated IL-6 transcription by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.55, ALogP 7.24, HBA 4, HBD 3, PSA 83.22, QED 0.26
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor at 5 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JSACRWFTEDWZRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]Dofetilide from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): COc1ccc(Cn2ncc(NC(=O)c3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)c2N)cc1
InChIKey: ZJDFSKSBQBPOSK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: inhibition of p70S6K
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 572.98, ALogP 6.4, HBA 6, HBD 4, PSA 123.3, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)NCc2ccccc2)c(-c2ccc(C(N)=O)cc2)c1
InChIKey: JMEKYOKPXWRIOH-YDAXCOIMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of mouse recombinant SH2 domain of His-tagged full-length STAT3 by surface plasmon resonance assay
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 830.83, ALogP 5.24, HBA 8, HBD 7, PSA 250.04, QED 0.06
Compound (SMILES): CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIKey: IQIKXZMPPBEWAD-CQSZACIVSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of Cav3.3 in human HEK293 cells measured by FLIPR assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 380.41, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): C[C@@H](NC(=O)Cc1ccc(C2CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIKey: GEYDMBNDOVPFJL-CYBMUJFWSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of Cav3.2 alpha1H at -80 mV holding potential by tandard voltage-clamp electrophysiology assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 378.39, ALogP 4.32, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21
InChIKey: JEGHXKRHKHPBJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 377.43, ALogP -0.33, HBA 9, HBD 1, PSA 127.43, QED 0.76
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C)s2)cc1
InChIKey: ZOTPGNNXVONELT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 423.65, ALogP 6.11, HBA 5, HBD 1, PSA 71.95, QED 0.37
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1
InChIKey: NQJAMQWCJPPKIO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.68, ALogP 6.36, HBA 5, HBD 1, PSA 71.95, QED 0.33
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1
InChIKey: SUNRTAGYXNHFIQ-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.66, ALogP 5.43, HBA 6, HBD 2, PSA 109.25, QED 0.32
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)OCC)s2)cc1
InChIKey: AXOLRCIOEXAHNJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.71, ALogP 5.91, HBA 7, HBD 1, PSA 98.25, QED 0.22
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(C(=O)OCC)s2)cc1
InChIKey: XQAPZSCMYFOATG-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 481.68, ALogP 5.98, HBA 7, HBD 1, PSA 98.25, QED 0.23
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FLHFDHASGBHRBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: SPR Competitive Binding Assay: SPR interaction analyses were performed with a Biacore 2000, using Biacore 2000 Control Software v3.2 and BIAevaluation v4.1 analysis software (Biacore) as described in Mol Cancer Ther 7:2621 (2008). For the competitive binding assays and the Ki determination, PtdIns(3,4,5)phosphate-biotin labeled liposomes (Echelon Biosciences) and SA chips were used with increasing concentrations of the compound tested.
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 488.7, ALogP 4.45, HBA 7, HBD 2, PSA 132.11, QED 0.36
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-FBOVWTABSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)N2C[C@H](Cc3cnc[nH]3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LJABAIOSDNQOHO-AGOVHYEISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-JRSPOBCWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEIBXMZRLHAMLO-LANMVBEMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1506.74
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSCC(=O)N([C@@H](Cc2c[nH]c3ccccc23)C(N)=O)C[C@H](CCCNC(=N)N)NC1=O
InChIKey: DPRUDGOHUWTPRM-KELWCDABSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 814.97, ALogP -0.43, HBA 9, HBD 10, PSA 286.17, QED 0.04
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N2C[C@@H](Cc3ccccc3)NC(=O)[C@H](CSCC2=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: LDYAQMAQKPCOKX-KAILQHMVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-CNEXOMJLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1635.93
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SAUMKWJPJZDAEN-FHILOCCJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin 5 receptor expressed in HEK293 cells after 48 hrs by cAMP based beta-galactosidase reporter gene assay
Measurement: EC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1635.93
Compound (SMILES): CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/c2ccc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: HOIXQCWFLSNDGX-LDXYLVKNSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of cyclosporin binding to Cyp18 by fluorescence polarization competition assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1652.05
Compound (SMILES): O=C1NCCc2ccccc21
InChIKey: YWPMKTWUFVOFPL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 147.18, ALogP 0.97, HBA 1, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): Nc1nccc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: QVWIVWPIJUYRRF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.58
Compound (SMILES): CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C
InChIKey: ZMCJFJZOSKEMOM-DNKZPPIMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 559.68, ALogP 4.82, HBA 6, HBD 0, PSA 61.8, QED 0.52
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-RKQHYHRCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@H]1OC(=O)CC
InChIKey: DRXYRGZBQBAOCU-XJWTZCLFSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 483.49, ALogP -0.15, HBA 12, HBD 1, PSA 183.82, QED 0.3
Compound (SMILES): CCCC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(=O)CCC)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIKey: GBYHMYCPXLFBCT-ZNJPAIRDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 539.6, ALogP 1.41, HBA 12, HBD 1, PSA 183.82, QED 0.23
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-MBJXGIAVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: QDAXJNRNUATRQE-PEBLQZBPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 427.38, ALogP -1.71, HBA 12, HBD 1, PSA 183.82, QED 0.36
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: ZNSYRLPWDFUNDX-PCIRLDFKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 715.64, ALogP -2.17, HBA 20, HBD 1, PSA 281.18, QED 0.16
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: JMWXVVGVHXWFKB-LBELIVKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 5660 nM (pChEMBL 5.25)
Descriptors: MW 399.37, ALogP -1.63, HBA 11, HBD 1, PSA 166.75, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-GASJEMHNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: PHTDYYFDBIUKPL-SVZMEOIVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: PHTDYYFDBIUKPL-QTVWNMPRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 259.24, ALogP -3.99, HBA 8, HBD 5, PSA 159.54, QED 0.34
Compound (SMILES): NS(=O)(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HVJNDQGZUPKSQO-QUYVBRFLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 421.38, ALogP -6.17, HBA 13, HBD 8, PSA 238.69, QED 0.2
Compound (SMILES): CO[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KMOHNHAMLMMLSK-ZFYZTMLRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 273.26, ALogP -3.34, HBA 8, HBD 4, PSA 148.54, QED 0.42
Compound (SMILES): O=C(N1CCN(c2nccs2)CC1)C12CC3CC(CC(C3)C1)C2
InChIKey: CXTMBWBHTXAOFX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Inhibition of mGluR3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.49, ALogP 3.01, HBA 4, HBD 0, PSA 36.44, QED 0.84
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIKey: VQABXXYIDMPKKB-DDHOLCJHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells
Measurement: Ki = 7.19 nM (pChEMBL 8.140000343322754)
Descriptors: MW 333.42, ALogP 0.92, HBA 8, HBD 3, PSA 110.08, QED 0.57
Compound (SMILES): CCN(c1ccc(C(C)C)c(OCC(C)C)c1)c1ccc(C(=O)O)cn1
InChIKey: JUCWZKDTWSKUAW-UHFFFAOYSA-N
Target: RXR alpha/PPAR gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD (224 to 462 residues) heterodimer incubated for 30 mins by fluorospectrometer
Measurement: IC50 = 393.7 nM (pChEMBL 6.409999847412109)
Descriptors: MW 356.47, ALogP 5.1, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2)cc1
InChIKey: QTSAUVQZNADEKS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFAR1 expressed in HEK 293 cells assessed as beta-arrestin recruitment after 30 mins by BRET assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 256.3, ALogP 3.28, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: RJIGUHHUXAXYRM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccccc2-c2ccccc2)cc1
InChIKey: XSJPYCVLPLDEIV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(-c3ccccc3)c2)cc1
InChIKey: MGJFEYSWQNHPIL-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 332.4, ALogP 4.95, HBA 2, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BWNUDKFBKGPSBH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity against human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level by FLIPR assay in presence of 0.1% BSA
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 348.4, ALogP 5.08, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: UYOFBWPHHSPSSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 transfected in 1321N1 cells assessed as calcium mobilization by microplate assay in presence of 0.05 % bovine serum albumin
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 346.43, ALogP 5.26, HBA 2, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: GOWIOGNRWWZDKB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 378.44, ALogP 5.71, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIKey: ADLYBSSJKFIGDM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 receptor expressed in CHO cells assessed as increase in intracellular calcium level for 90 secs by FLIPR assay in the presence of 0.1% BSA
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 360.45, ALogP 5.57, HBA 2, HBD 1, PSA 46.53, QED 0.6
Compound (SMILES): CCC1(c2ccc(CSc3ccccc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: SWGXYEDZLLHJJV-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/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.55, ALogP 6.65, HBA 4, HBD 0, PSA 31.23, QED 0.34
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: UEKVYQRCICRDNH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.54, ALogP 6.79, HBA 4, HBD 0, PSA 31.23, QED 0.32
Compound (SMILES): CCC1(c2ccc(CSc3ccc(Br)cc3)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: NWQVIYMBFIYAIY-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/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 504.45, ALogP 7.41, HBA 4, HBD 0, PSA 31.23, QED 0.27
Compound (SMILES): CCC1(c2ccc(CSc3c(Cl)cccc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: IQVNZSWHYXIDAB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 494.44, ALogP 7.96, HBA 4, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: RPJPZDVUUKWPGT-FOIHOXPVSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human cyclophilin F by surface plasmon resonance method
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1202.63
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2)ccc2cccnc12
InChIKey: WHPVVFZPXKODBB-UHFFFAOYSA-N
Target: Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 (SINGLE PROTEIN), Homo sapiens
UniProt: P0C870
Assay: Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in Escherichia coli BL21 (DE3) luciferase based succinate-gloTM JmjC demethylase/hydroxylase assay
Measurement: IC50 = 31640 nM (pChEMBL 4.5)
Descriptors: MW 327.39, ALogP 4.54, HBA 4, HBD 2, PSA 58.04, QED 0.58
Compound (SMILES): CCC1(c2ccc(CSc3ccc(F)cc3Cl)cc2)Oc2ccccc2-n2cccc2C1=O
InChIKey: WORXHPZHYHJBAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 wild type reverse transcriptase/poly(rA)/oligo(dT) DNA/dTTP ternary complex
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 477.99, ALogP 7.44, HBA 4, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1ccccc1
InChIKey: LCRRHVAUJKMFPH-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 4.09, HBA 2, HBD 1, PSA 41.46, QED 0.77
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: GAAPUAMCTXWBPL-INIZCTEOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.36, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.9