lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 134.99 nM (pChEMBL 6.869999885559082)
Descriptors: MW 3970.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 96.92 nM (pChEMBL 7.010000228881836)
Descriptors: MW 3929.33
Compound (SMILES): C/C(=N/O)c1cc2ccc(OCc3ccc(S(N)(=O)=O)cc3)cc2oc1=O
InChIKey: DRTMYTUADOXNIZ-JAIQZWGSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 388.4, ALogP 2.22, HBA 7, HBD 2, PSA 132.19, QED 0.3
Compound (SMILES): Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)c(OCC3(C#N)CC3)c2)[C@@H](C)C(=O)O)cc1
InChIKey: VXEWXCGZPAPUTJ-WTNAPCKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.5, ALogP 4.57, HBA 4, HBD 2, PSA 99.42, QED 0.6
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)O)OC2
InChIKey: NFWAITKLWZRIGK-DMXDCXNVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate preincubated for 5 min followed by NADPH addition and measured after 5 mins
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 418.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (1 to 387 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 79540 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: KBFIWYBELPJJNL-OXNKRTJPSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 349.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 3927.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QJFIQWBYVBTISQ-TXAVNGFNSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32214
Assay: Displacement of 125I-Calcitonin from rat CTR expressed in Baby hamster kidney cell membrane incubated for 120 mins by SPA method
Measurement: IC50 = 51.41 nM (pChEMBL 7.289999961853027)
Descriptors: MW 3925.39
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by UPLC-MS/MS analysis
Measurement: IC50 = 33530 nM (pChEMBL 4.46999979019165)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human [125I]LSD-labeled 5-HT2C receptor expressed in HEK293 cell membrane incubated for 60 mins
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 328.19
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human CTR transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 3970.43
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@H]2[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(OCCC(=O)O)OC2
InChIKey: NFWAITKLWZRIGK-DMXDCXNVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate preincubated for 5 min followed by NADPH addition and measured after 10 mins
Measurement: IC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 418.49, ALogP 1.68, HBA 6, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 36610 nM (pChEMBL 4.440000057220459)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: OUFWUTDTAQRRHQ-IRZJEQJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by manual-patch clamp assay
Measurement: IC50 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.46, ALogP 2.5, HBA 7, HBD 2, PSA 116.28, QED 0.69
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: CVCGIAOEUWSTTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using kynuramine as substrate incubated for 10 10 mins by spectrophotometric assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 345.38, ALogP 2.33, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 328.19
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2-G101V Biochemical Assay : Selected compounds disclosed herein were tested for blocking of Bcl-2-G101 protein with its ligand in an assay based on time-resolved fluorescence resonance energy transfer methodology. 0.05 nM of Recombinant human Bcl-2-G101V protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 10 μM, 4-fold serially diluted, 10 points; or maximum concentration is 1 uM, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then 5 nM of the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide and Mab Anti-6His Tb cryptate Gold was added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (ex337 nm, em490 nm/520 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2-G101V interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the ratio of fluorescence at 490 nm to that at 520 nm. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software or Dotmatics.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY1, CALCR/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Agonist activity at human AMY1R complex of CTR/RAMP1 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.05754 nM (pChEMBL 10.239999771118164)
Descriptors: MW 3970.43
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (1 to 294 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 328.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY2; CALCR/RAMP2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60895
Assay: Agonist activity at human AMY2R complex of CTR/RAMP2 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 3970.43
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (258 to 539 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 26750 nM (pChEMBL 4.570000171661377)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from 5-HT1B receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 3970.43
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of FAP-1 (2124 to 2485 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 14070 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from 5-HT1B receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 328.19
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: SEOFRNNPVLILNV-HXOSKORISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: CYP 2C9 inhibition: The five isoform-selective probe substrate (in a cocktail manner) was used as a measure of activity for the individual cytochrome P450 (CYPs) in a pool of human liver microsomes, i.e., phenacetin for CYP1A2, diclofenac for CYP2C9, S-Mephenyloin for CYP2C19, dextromethorphan for CYP2D6, midazolam for CYP3A. Test compounds, at 7 concentration levels including zero, were incubated in human liver microsomes (HLM) together with the 5 probe substrate (in a cocktail manner). IC50 was determined by monitoring the reduction of the CYP activity as a function of test compound concentration and quantified by product formation using LC-MS/MS. Ketoconazole for CYP3A was included as quality control. All incubations were performed in singlet.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 864.04, ALogP 7.92, HBA 12, HBD 3, PSA 181.26, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Agonist activity at human CGRPR complex of CRLR/RAMP1 transduced in human HeLa cells by cAMP assay
Measurement: EC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 3970.43
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Reversible competitive inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 1301 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14B (SINGLE PROTEIN), Homo sapiens
UniProt: O60729
Assay: Reversible competitive inhibition of human CDC14B using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from 5-HT6 receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of VHZ (1 to 150 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 29220 nM (pChEMBL 4.53000020980835)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 4918 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP (22 to 360 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 17450 nM (pChEMBL 4.760000228881836)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor (unknown origin) assessed as inhibition binding
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of PEST (5 to 304 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of PTP-alpha (173 to 793 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of PTP-epsilon (107 to 697 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO cells assessed as maximal IP2 production measured after 30 mins incubation by HTRF assay relative to control
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 328.19
Compound (SMILES): C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
InChIKey: FABFVSJJDHFUMQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of LMPTP (1 to 158 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate incubated for 10 mins by fluorescence based assay
Measurement: IC50 = 68370 nM (pChEMBL 4.170000076293945)
Descriptors: MW 400.32, ALogP 5.87, HBA 2, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in CHO cells assessed as maximal IP2 production measured after 30 mins incubation by HTRF assay relative to control
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as IP2 production measured after 30 mins incubation by HTRF assay
Measurement: EC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2A receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2A receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2B receptor expressed in human CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2B receptor expressed in human CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2C receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-rauwolscine from human recombinant adrenergic alpha-2C receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis relative to control
Measurement: Ki = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha-2A receptor expressed in CHO-K1 cells co-transfected with 22F-Glosensor assessed as inhibition of cAMP production measured after 30 mins incubation by Microbeta2Micro-plate counter analysis
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 328.19
Compound (SMILES): COc1cc([Se]C(F)(F)F)c(OC)cc1CCN.Cl
InChIKey: AJCCTWILWJROTB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human recombinant adrenergic alpha-2A receptor expressed in CHO-K1 cells co-transfected with 22F-Glosensor assessed as inhibition of cAMP production measured after 30 mins incubation by Microbeta2Micro-plate counter analysis
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 328.19
Compound (SMILES): CC(C)c1c2cc(-c3nc(Nc4ccc(N5CCNC(CO)C5)cn4)ncc3F)ccc2nn1C
InChIKey: CRRKUTPFXCLRFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 476.56, ALogP 3.2, HBA 9, HBD 3, PSA 104.02, QED 0.39
Compound (SMILES): CCn1cnc2c(NCc3ccc(Nc4ccccn4)nc3)nc(-c3cccnc3)nc21
InChIKey: PYLBWUIVNRROLF-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 423.48, ALogP 4.05, HBA 9, HBD 2, PSA 106.33, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2c(c1)s/c(=N\C(=O)c1[nH]c(C)c(Cl)c1Cl)n2Cc1cccc(C(=O)O)c1
InChIKey: UKPJMVBWJKUYSS-NFFVHWSESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling using relaxed pNO1 as substrate measured after 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.39, ALogP 5.09, HBA 5, HBD 3, PSA 116.55, QED 0.34
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(C(F)(F)F)ccc2CN3)CCNCC1
InChIKey: DIMFJGFXBMNIES-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 531.63, ALogP 5.61, HBA 8, HBD 3, PSA 88.4, QED 0.38
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc3c(n2)CCN(CCO)C3)c1C
InChIKey: JAAIBAMKWPGAGV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 406.25 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.51, ALogP 4.29, HBA 4, HBD 1, PSA 45.59, QED 0.68
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1ccn2S(=O)(=O)C1CC1
InChIKey: GGGNYZCOIQPDJZ-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 437.53, ALogP 3.15, HBA 7, HBD 1, PSA 93.11, QED 0.53
Compound (SMILES): Cc1cncc(NC(=O)C(=O)N2CCCC[C@@H]2c2cccn2C)c1
InChIKey: LOEKIZPFXJEWMS-MRXNPFEDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of C-terminal 5'-TAMRA labeled histone H4 Me0 peptide (1 to 21) from PRMT5/MEP50 (unknown origin) incubated for 30 mins in presence of MTA by fluorescence anisotropy
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.4, ALogP 2.42, HBA 4, HBD 1, PSA 67.23, QED 0.86
Compound (SMILES): CP(C)(=O)c1c(C#N)ccc2c(-c3nc(NC4CNCC(F)(F)C4)nc4ccsc34)c[nH]c12
InChIKey: AIPOXKONBJUOQN-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.49, ALogP 4.37, HBA 7, HBD 3, PSA 106.49, QED 0.37
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(N4CCc5nn(C)c(C(C)C)c5C4)n3)nc2)CC1
InChIKey: JPDVIPAPCHQSIE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 493.64, ALogP 3.31, HBA 9, HBD 1, PSA 78.24, QED 0.54
Compound (SMILES): CC[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: HXVUFUQHFFIAAD-CDFPPUFDSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 3952.41
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc([N+](=O)[O-])cc1)NC2(C)C
InChIKey: VLQCMPZMBMSOCT-BMFZPTHFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 286.38, ALogP 3.99, HBA 3, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCCO)cn2)cccc1-c1cccc(NC(=O)c2ccc(CN(CCO)CCO)cn2)c1C
InChIKey: BKOSAJQQKYIXCK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT response element/human PD-L1 expressed in CHO-K1 cells co-expressing cell surface protein and TCR ligand preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by Bio-Glo reagent based luminescence microplate reader analysis
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 626.76, ALogP 3.52, HBA 9, HBD 6, PSA 159.94, QED 0.1
Compound (SMILES): CCn1cnc2c(NCc3ccc(-n4nc(C)cc4N)nc3)nc(N3CCCC[C@H]3CCO)nc21
InChIKey: ITYQBQOTUYAYCQ-SFHVURJKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.59, ALogP 2.67, HBA 11, HBD 3, PSA 135.83, QED 0.35
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4cc(C(=O)N5CCN(C)CC5)ccn4)c3)cc21
InChIKey: UYWLJKDPGSPEFI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.55, ALogP 3.6, HBA 8, HBD 1, PSA 92.07, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: LIZHNINWBCQRGY-QJMUSDNHSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 3970.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)N(CC1CNC1)CCCCCOc1cc(C#N)ccc1CN3
InChIKey: HJWXRQUHBHIMRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length N-terminal GST-tagged human CDK2 (1 to 298 residues)/cyclin E1 (1 to 410 residues) expressed in Sf21 cells using histone H1 as substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo reagent based microplate reader assay
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 460.59, ALogP 3.32, HBA 9, HBD 2, PSA 103.4, QED 0.61
Compound (SMILES): COc1cc2nccc(N[C@H](C)c3cccc(C(F)F)c3F)c2cc1C1CCN(C(C)=O)CC1
InChIKey: WBEQVQFNLGSLAA-OAHLLOKOSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.52, ALogP 6.22, HBA 4, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): CC(C)n1nnc2ccc(-c3ccnc(Nc4ccc(C(=O)N5CCOCC5)cn4)c3)cc21
InChIKey: WYWZAULLJUBLLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.51, ALogP 3.69, HBA 8, HBD 1, PSA 98.06, QED 0.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QIOJJWFYYSCRGM-HGXDQEOYSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.161 nM (pChEMBL 9.789999961853027)
Descriptors: MW 3929.33
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)nc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@H](O)C1
InChIKey: CSFHHDBOCFXHPH-LSYYVWMOSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 644.78, ALogP 2.68, HBA 8, HBD 4, PSA 156.02, QED 0.25
Compound (SMILES): Cl.O=C1O[C@H](CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
InChIKey: LBSFKARCSBQZBA-ZMBIFBSDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of receptor-mediated current by patch clamp assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(C(C)(C)C)cc1)NC2(C)C
InChIKey: UECAQPFAAROWLK-QRVBRYPASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.49, ALogP 5.38, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3cc(-c4ccc5nnn(C(C)C)c5c4)ccn3)nc2)CC1
InChIKey: WECKVHKRXUSKCN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using PDKtide substrate incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4.08 nM (pChEMBL 8.390000343322754)
Descriptors: MW 484.61, ALogP 4.38, HBA 8, HBD 1, PSA 92.07, QED 0.43
Compound (SMILES): C[C@@H]1COCCN1c1cc(N(C2CC2)S(C)(=O)=O)nc(-c2cccc3[nH]ccc23)n1
InChIKey: CUUVHIWAYRATBL-CQSZACIVSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 427.53, ALogP 2.78, HBA 6, HBD 1, PSA 91.42, QED 0.67
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: GLSNLLFJMPPZJT-PGUFJCEWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 15 min by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 749.24, ALogP 5.99, HBA 11, HBD 4, PSA 159.64, QED 0.08