lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C)C(C)C
InChIKey: SUEIRTRBOKGPTP-BLDAPKAQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1148.38
Compound (SMILES): Cn1ncc2cc(-c3cnc(Nc4cnc(C#N)cn4)cc3NC[C@H]3CNCCO3)ccc21
InChIKey: LIYUTUKKRBDUGR-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 441.5, ALogP 2.44, HBA 10, HBD 3, PSA 125.6, QED 0.41
Compound (SMILES): COCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2cccc(C#N)c21
InChIKey: NCXVDQIEBKDQEK-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.43, ALogP 3.76, HBA 7, HBD 2, PSA 87.79, QED 0.64
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccc(F)cc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: SEVBEOMRNZHSKQ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.33, ALogP 2.83, HBA 5, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(c3ccccc3)c3ccccc34)cc2)cc1
InChIKey: YPPVVNXEJUDPRL-YTTGMZPUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of [3H]-TAK-875 from human recombinant full-length GPR40 expressed in human HEK293 cell membrane incubated for 2 hrs by solid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 570.73, ALogP 7.53, HBA 4, HBD 1, PSA 53.01, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)c1
InChIKey: HIKHKAPMLNZMCE-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 437.46, ALogP 3.33, HBA 6, HBD 3, PSA 117.07, QED 0.35
Compound (SMILES): CCOP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: UULJMLAHWBWQBO-PCKTVCENSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 467.43, ALogP 4.38, HBA 6, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C4CC4)s3)cnc21
InChIKey: TXWLNTCKUQQLSG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.46, ALogP 2.57, HBA 6, HBD 0, PSA 60.13, QED 0.71
Compound (SMILES): O=c1c2ccc(Cl)cc2oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: QONNOXSQVWRKPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 413.95, ALogP 6.02, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): Cn1c(C(=O)c2cn(S(=O)(=O)CCN3CCOCC3)c3c(F)cccc23)nc2ccc(F)cc21
InChIKey: SUKAZYQBSGRSIV-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Modulation of PCSK9 in human HepG2 cells assessed as reduction in PCSK9 expression incubated for 24 hrs prior to compound washout followed by compound addition and measured after 24 hrs by ELISA
Measurement: EC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 488.52, ALogP 2.55, HBA 8, HBD 0, PSA 86.43, QED 0.39
Compound (SMILES): O=C(O)C(OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OKZOUKWYXPCNTM-CNEMSGBDSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 493.86, ALogP 0.27, HBA 11, HBD 5, PSA 189.15, QED 0.2
Compound (SMILES): CCCCN(C(=O)c1ccc(F)cc1)C(C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1)C(C)(C)C
InChIKey: NDMNQNILKCGIRU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 10.46 nM (pChEMBL 7.980000019073486)
Descriptors: MW 605.68, ALogP 7.62, HBA 6, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1
InChIKey: URSGXIXRNKAMHF-ZZXKWVIFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human recombinant PPARgamma by Cheng-Prusoff equation based competitive binding TR-FRET assay
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.31, ALogP 2.12, HBA 7, HBD 1, PSA 95.2, QED 0.64
Compound (SMILES): Fc1cc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIKey: NCMNRWSGPFZNOJ-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 397.35, ALogP 4.09, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccc(Cl)cc1Cl)[C@@]21CSc2ccccc2C1=O
InChIKey: LYEGNOWTUWSIDZ-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 19480 nM (pChEMBL 4.710000038146973)
Descriptors: MW 552.5, ALogP 6.26, HBA 6, HBD 0, PSA 54.45, QED 0.33
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3cccc(C(F)(F)F)c3)cnc21
InChIKey: ARBHFERAFIBOCA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Standard cell-based calcium flux assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2, 0.5 mM MgCl2 (standard assay) or 1.5 mM MgCl2 (HTS assay), 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC40 (standard assay) is used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 390.37, ALogP 2.65, HBA 5, HBD 0, PSA 60.13, QED 0.69
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCCC1CCNCC1
InChIKey: KMQKUYZPKPAMNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.44, ALogP 2.08, HBA 9, HBD 3, PSA 124.85, QED 0.62
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1C#N
InChIKey: QSAPXBCUKYHAFP-PKTZIBPZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 19190 nM (pChEMBL 4.71999979019165)
Descriptors: MW 543.63, ALogP 5.79, HBA 5, HBD 2, PSA 101.88, QED 0.35
Compound (SMILES): OCC1CCN(C2Cc3ccccc3C2)CC1
InChIKey: LVHPIAQBTUVFSJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.34, ALogP 1.86, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CC1(C)C(=O)Nc2nc(-n3nc(CCC(F)(F)F)c4ccccc43)nc(N)c21
InChIKey: VRNJNDYQJZFTEU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.37, ALogP 3.12, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc4ccccc4c3Br)c(Cl)c2)c1OC
InChIKey: IFPLDPAXKJBGDP-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 512.79, ALogP 7.32, HBA 4, HBD 1, PSA 56.79, QED 0.29
Compound (SMILES): C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: NFOLPZGLVDULJK-RARHVDORSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 14501 nM (pChEMBL 4.840000152587891)
Descriptors: MW 717.66, ALogP -4.92, HBA 11, HBD 10, PSA 327.04, QED 0.11
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(-c4csc(CC(C)CCCC(C)(C)O)n4)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: BQECLPIEZQRWSB-PQZPXAOVSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) expressed in Escherichia coli using 5'-FAM/3'-BHQ1 tagged oligonucleotide as substrate by fluorescence assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 527.64, ALogP 5.17, HBA 9, HBD 4, PSA 137.18, QED 0.35
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(N[C@H]3CCOC3)nc2cn1
InChIKey: VMBKUSKRZLQMGT-KRWDZBQOSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.51, ALogP 3.6, HBA 8, HBD 1, PSA 75.64, QED 0.54
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)c1
InChIKey: FKAIECNDSDEBHL-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 636.79, ALogP 4.8, HBA 7, HBD 4, PSA 159.77, QED 0.14
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: VKBSZHQYQDMOBH-YHYXMXQVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 (unknown origin) protein-protein interaction measured after 15 mins by HTRF assay
Measurement: IC50 = 42050 nM (pChEMBL 4.380000114440918)
Descriptors: MW 519.59, ALogP 4.99, HBA 7, HBD 1, PSA 86.69, QED 0.34
Compound (SMILES): O=C(NO)C1CN(S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: XRWFNSGBYKEBCK-VAWYXSNFSA-N
Target: Falcilysin (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q76NL8
Assay: Inhibition of Plasmodium falciparum FLN
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 603.72, ALogP 4.09, HBA 6, HBD 2, PSA 124.09, QED 0.18
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)CCCC1
InChIKey: HSFCQWDHFPKIBW-FSLKYBNLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1160.39
Compound (SMILES): Fc1cc2[nH]nc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2cc1F
InChIKey: KWUIXBNQNOVRJJ-QMMMGPOBSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 398.34, ALogP 3.48, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIKey: PEVIPXNFOUCRDZ-VFVZIWHOSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-product formation using Gal-beta1-4GlcNac and CMP-NeuSAc incubated for 15 mins by reverse-phase HPLC analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 820.98, ALogP 7.16, HBA 11, HBD 2, PSA 216.43, QED 0.04
Compound (SMILES): Cn1ccc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cc1=O
InChIKey: BNWKPONIDAHKBK-WDYNHAJCSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 514.67, ALogP 3.96, HBA 6, HBD 3, PSA 86.6, QED 0.28
Compound (SMILES): COc1cccc(Nc2ccc(Cl)c3c2cc(C(=O)NS(=O)(=O)c2ccc4c(c2)N(C)CCC4)n3C)c1
InChIKey: GYEUDPURWIIRKW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 539.06, ALogP 5.09, HBA 7, HBD 2, PSA 92.67, QED 0.36
Compound (SMILES): C[C@H](CN1CCC(F)CC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: FPSCUKUKYRNPDM-LLVKDONJSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 400.38, ALogP 3.31, HBA 5, HBD 1, PSA 71.26, QED 0.78
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: MXQBNZYCTHSRBT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 253.26, ALogP 2.58, HBA 6, HBD 1, PSA 76.73, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UMGPCQAAMHFJEK-CIFQRKFTSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1243.56
Compound (SMILES): CCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: XWZZHQYVGSLVOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 281.4, ALogP 2.09, HBA 4, HBD 2, PSA 67.15, QED 0.87
Compound (SMILES): CC(=O)N1CCN(c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: QAFUTXRPRBZCEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.47, ALogP 2.55, HBA 5, HBD 0, PSA 62.62, QED 0.7
Compound (SMILES): Cc1cc(-c2ccn3nc(N)cc3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: FQECCUJQUDIVEP-LBPRGKRZSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant N-terminal FLAG-tagged full-length human PI3K p110alpha/human p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.42, ALogP 3.04, HBA 5, HBD 1, PSA 76.52, QED 0.79
Compound (SMILES): COc1cc(C(=O)N2CCc3c(-c4ccc5c(c4)OCCO5)cccc32)ccc1CNCCO
InChIKey: KZRFIKVBGWWRDY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 225.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 460.53, ALogP 3.42, HBA 6, HBD 2, PSA 80.26, QED 0.53
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC2CCNCC2)c(Cl)c1Cl.Cl
InChIKey: AHULTIYRDXIPLD-RFVHGSKJSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 483.35, ALogP 3.22, HBA 5, HBD 5, PSA 132.55, QED 0.41
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)N(C)C(=O)N12
InChIKey: FNPRXDCLBRRCIK-LHHUKBANSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in 95% human serum assessed as inhibition of transfer of [3H] cholesteryl oleate or [3H] triolein between LDL and HDL
Measurement: IC50 = 1419 nM (pChEMBL 5.849999904632568)
Descriptors: MW 736.63, ALogP 10.4, HBA 3, HBD 1, PSA 70.08, QED 0.2
Compound (SMILES): Cc1nc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n[nH]1
InChIKey: SIKSLMHBJBRHAP-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.45, ALogP 3.9, HBA 6, HBD 4, PSA 107.2, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1cccc(OC)c1
InChIKey: BDXSVTYBEFKROT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2(Cc3ccccc3)CCCN2)cc1F
InChIKey: GVGBKXMUVOMTDB-UHFFFAOYSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of human Nav1.6 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.02, ALogP 4.51, HBA 6, HBD 3, PSA 83.12, QED 0.44
Compound (SMILES): CC1(C)COCCN1c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIKey: AMRJJKLWTBKXQG-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 469.86, ALogP 4.06, HBA 7, HBD 2, PSA 96.68, QED 0.6
Compound (SMILES): N#C[C@]1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: PHJKFZHPVVVLIY-QGZVFWFLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.31, ALogP 3.05, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: RXKLGDJTWHDLHC-RQVXVNOZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Agonist activity at human CCK2R expressed in human A431 cells assessed as intracellular calcium mobilization measured after 24 hrs by Fluo-4AM dye based fluorimetry analysis
Measurement: EC50 = 12.34 nM (pChEMBL 7.909999847412109)
Descriptors: MW 1475.62
Compound (SMILES): COc1cncc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)c1
InChIKey: YSCYSYZEYWGLFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.29, ALogP 3.22, HBA 6, HBD 2, PSA 71.96, QED 0.88
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(F)c4nccc(N5CCC[C@H](N)C5)c4c3)c2c1.Cl
InChIKey: OWPVQRHXNGZRDY-RSAXXLAASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 418.48, ALogP 3.2, HBA 5, HBD 3, PSA 99.93, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)(C)C)c2=O)nc1
InChIKey: XCSNEFALAWPWET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at RORgamma in human PBMC assessed as reduction in anti-CD3/IL-23 stimulated IL-17 level measured after 3 days by MSD assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 550.65, ALogP 3.09, HBA 12, HBD 1, PSA 154.74, QED 0.34
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(N3CCOCC3)cc12
InChIKey: XSFFEAHSQLSUPI-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): CCC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)NC(C)C)CC3)nc12
InChIKey: NQDTXBRXKOWXML-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 442.51, ALogP 3.55, HBA 6, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): CSc1ccc(Cc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n[nH]c2C(C)C)cc1
InChIKey: CMIQVSDCEJLDOR-NWDGLCLDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in COS7 cells assessed as reduction in [14C]-AMG uptake
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 424.52, ALogP 1.02, HBA 8, HBD 5, PSA 128.06, QED 0.42
Compound (SMILES): CC1COCc2sc(NC(=S)Nc3ccccc3)c(C(=O)OC(C)(C)C)c21
InChIKey: CRHRLCOJLBNAFG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 404.56, ALogP 5.15, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(N6CCCCC6)nccc5[nH]4)c3n2)c1
InChIKey: BWKCIBDLKBFELS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 535.66, ALogP 4.88, HBA 7, HBD 4, PSA 127.51, QED 0.24
Compound (SMILES): CC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)cn2)CC1
InChIKey: JEOKPZVQCMTZBS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.54, ALogP 3.52, HBA 8, HBD 1, PSA 93.76, QED 0.51
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: UHLBUMVBMHGEEJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): COc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: IJPVIPKVRJZXDK-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 410.35, ALogP 2.28, HBA 7, HBD 1, PSA 86.86, QED 0.67
Compound (SMILES): COc1nc(-c2csc(Nc3c4c(nn3C3CCC3)CCCC4)n2)ccc1-n1cnc(C)c1
InChIKey: OPBCSQTYQHKIFO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 461.6, ALogP 5.25, HBA 9, HBD 1, PSA 82.68, QED 0.42
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIKey: LPOKUOXGOODHMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O95382
Assay: Inhibition of ASK2 (unknown origin)
Measurement: IC50 = 2342 nM (pChEMBL 5.630000114440918)
Descriptors: MW 373.42, ALogP 4.11, HBA 6, HBD 2, PSA 97.62, QED 0.56
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1C(O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@H]5CNC[C@H]5F)c(C)n4)n3)cc12
InChIKey: YRNRQEQESTVETJ-WBVHZDCISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.49, ALogP 1.65, HBA 10, HBD 3, PSA 123.81, QED 0.39
Compound (SMILES): CCOc1cc(NS(=O)(=O)C(C)C)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)c1
InChIKey: GTJCBPZCSZZPQO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 495.65, ALogP 3.96, HBA 7, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): CCCCOC(=O)CC1c2cccc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: GJUXOVFMOHVUJB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 469.48, ALogP 4.63, HBA 5, HBD 0, PSA 80.75, QED 0.46
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nc(N)ns2)nc2c1C[C@@H]1COCCN21
InChIKey: IEQDPVIZBYEBGM-NXEZZACHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 375.46, ALogP 0.56, HBA 10, HBD 1, PSA 102.52, QED 0.81
Compound (SMILES): O=C(c1ccccc1F)N1CCC(NCCSC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: HHFIJFGCWSLCTP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 484.59, ALogP 5.82, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GGMAXEWLXWJGSF-FRUVMYAQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1533.83
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(-c4ccccc4)cc3)cccc21
InChIKey: FHPHQPOGQLRBIF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using sodium D-glucuronate and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 345.35, ALogP 4.01, HBA 4, HBD 1, PSA 72.44, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCN4CCOCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YXAZQEGXMJBSNC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 15349 nM (pChEMBL 4.809999942779541)
Descriptors: MW 653.73, ALogP 3.85, HBA 9, HBD 2, PSA 140.64, QED 0.26
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3n2)c1
InChIKey: IRPHHQGFJBQZAP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.48, ALogP 5.04, HBA 7, HBD 3, PSA 121.2, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1cccnc1
InChIKey: FUKVQYDAJUEJHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.46, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.61
Compound (SMILES): Cn1c(=O)sc2cc(C(=O)CCN3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: JNFAYJGOKLFDOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.53, ALogP 2.99, HBA 6, HBD 0, PSA 45.55, QED 0.6
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1F
InChIKey: NMGPJZFKRNRWDG-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK2 (1 to 465 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 319.34, ALogP 3.58, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccccc2s1
InChIKey: HEEFMGUIOXQXAL-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 441.58, ALogP 4.03, HBA 6, HBD 1, PSA 75.44, QED 0.47
Compound (SMILES): CC(=O)N1CCC2(CC1)c1cc(C(=O)NCc3ccccc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)C2CCO
InChIKey: RTBPFIAIWJLJBW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as inhibition of buserelin-induced response preincubated for 20 mins followed by buserelin addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 600.11, ALogP 4.25, HBA 5, HBD 2, PSA 107.02, QED 0.42
Compound (SMILES): CC[C@]1(O)CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: VYQTWOHAGUWLGB-FYSMJZIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 502.54, ALogP 3.79, HBA 6, HBD 4, PSA 106.17, QED 0.42
Compound (SMILES): COc1ccccc1C(C[N+](=O)[O-])c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RHDQEIKBUOYTCY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 372.42, ALogP 5.25, HBA 3, HBD 1, PSA 68.16, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: RNBCGDGLONSUIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 413.8 nM (pChEMBL 6.380000114440918)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1[S+]([O-])CCN(C)C
InChIKey: MMDVQPKVFJGOII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system using tyrosine 4 peptide as substrate after 60 mins in presence of ATP FRET based Z'-LYTE assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 544.68, ALogP 4.98, HBA 8, HBD 2, PSA 107.37, QED 0.2
Compound (SMILES): O=C1NCc2ccc3c(-c4cccc(Cl)c4)c[nH]c3c21
InChIKey: XZCWNSGWBUAUOO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 282.73, ALogP 3.73, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCC/C=C/C2
InChIKey: QQCOGXXQLQGBJS-HNQUOIGGSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 480.42, ALogP 6.02, HBA 6, HBD 2, PSA 75.62, QED 0.33
Compound (SMILES): OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: HBTFDMIGXUNMLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 217.31, ALogP 1.61, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)cc(Br)c32)cc1
InChIKey: WGVOYLASLCCKAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 2012 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.08
Compound (SMILES): CC1NCCCC1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: RZDDODLDFHUUSO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): COc1cccc(-c2nnc3n(Cc4ccc(C(=O)N5CCC[C@H]5C(=O)O)cc4Cl)c(=O)c4ccccc4n23)c1O
InChIKey: SUGSJIDJUCFQEX-QFIPXVFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 PTP domain (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 573.99, ALogP 3.82, HBA 9, HBD 2, PSA 139.26, QED 0.31
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(C(N)=O)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: IMJIVOZQFAVHQD-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 530.07, ALogP 5.15, HBA 5, HBD 2, PSA 91.03, QED 0.46
Compound (SMILES): COCC(Nc1nnc(-c2ccc(OC)cc2)o1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: LIBCGSOYQOBXJL-OXUKXLDXSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.55, ALogP 5.83, HBA 7, HBD 1, PSA 82.3, QED 0.34
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: HDPUDIPOIFUECM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.63, ALogP 5.53, HBA 4, HBD 1, PSA 44.81, QED 0.47
Compound (SMILES): COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(S(C)(=O)=O)CC3)cc2Cl)cc1C(C)C
InChIKey: CMWKFXBFRJPOBS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RORgammat in human Whole blood assessed as increase in IL17 expression after 48 hrs by AlphaLISA
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 530.47, ALogP 5.31, HBA 6, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2ccccc2S(N)(=O)=O)sc2nc3ccccc3n12
InChIKey: QACGZBCIURXSOD-ZHACJKMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 755.5 nM (pChEMBL 6.119999885559082)
Descriptors: MW 412.5, ALogP 3.31, HBA 7, HBD 2, PSA 106.56, QED 0.39
Compound (SMILES): COC(=O)c1cccc(NC(=O)Nc2ccc(NC(=O)c3cccc(C)c3)cc2)c1
InChIKey: NEGXFRQUZXZNID-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.68, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1COC(C)(C)C2
InChIKey: ITEKWXIXZAPHLA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.58, ALogP 5.36, HBA 5, HBD 2, PSA 59.59, QED 0.52