lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCc4ccccc4)ccc32)cc1
InChIKey: MMVCCAKXGHEKQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3993 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.46, ALogP 3.58, HBA 6, HBD 2, PSA 97.63, QED 0.37
Compound (SMILES): FC(F)(F)c1cc(OCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIKey: VXFMVQJANXYZIS-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 428.44, ALogP 6.6, HBA 5, HBD 0, PSA 44.24, QED 0.35
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCC4CCN(C(=O)OCc5ccccc5)CC4)ccc3c2)c1
InChIKey: QNRKWUQSOZMKKI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 554.65, ALogP 6.09, HBA 6, HBD 2, PSA 102.02, QED 0.27
Compound (SMILES): COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N(C(=O)CCl)C(C(=O)NCCc6ccccc6)c6cccs6)cc5Cl)nn4)nc(N)nc32)c1C
InChIKey: OAOHCRQJYNSHJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by SPR assay
Measurement: Kd = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1002
Compound (SMILES): Cc1c(Oc2ncc(Cl)cc2OCC(F)F)cc(F)c2nc(C(=O)NC3(C)CCS(=O)(=O)CC3)cn12
InChIKey: WRMPNOCUGVLGAY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in expressed in baculovirus infected Sf9 insect cells by immunoblotting analysis
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 546.96, ALogP 3.96, HBA 8, HBD 1, PSA 111.89, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc3cc(-c4cc(OC)cc(OC)c4)cnc3c2)CC1
InChIKey: OADPVSLZTWBGEH-SFHVURJKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 12.16 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.6, ALogP 5.08, HBA 5, HBD 2, PSA 92.79, QED 0.48
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2nccs2)cc1C(F)(F)F
InChIKey: BQVUGDJSXAXLEA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 429.47, ALogP 4.96, HBA 6, HBD 0, PSA 56.49, QED 0.43
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(Br)c2)=C(C)C1=O
InChIKey: LQTXCWFNGKSECD-NUSPHQLESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 in human MDA-MB-231 cells assessed as decrease in BAF155 methylation level incubated for 24 hrs by Western blot analysis
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 727.68, ALogP 3.77, HBA 12, HBD 3, PSA 173.76, QED 0.19
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4cc(F)ccc4F)c3CF)ccc2CNCCO)c1
InChIKey: VROLAXLHBSBHHG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 533.55, ALogP 5.61, HBA 6, HBD 2, PSA 87.4, QED 0.23
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccccc1
InChIKey: QPUJGGQTYJYUSI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 268.34, ALogP 3.45, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc(OC(C)C)cc1Nc1cncc(-c2ccc(C(=O)O)cc2)n1
InChIKey: YITHRAGTKVMJPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells using NanoGlo as substrate by NanoBRET In-cell target engagement assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.42, ALogP 4.38, HBA 6, HBD 2, PSA 93.57, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1cc(F)c(N2CCC[C@@H](NC(=O)Nc3ccc(C(F)(F)F)cc3)C2=O)c(F)c1
InChIKey: SAMSZVZPEBVPES-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 582.55, ALogP 5.34, HBA 4, HBD 3, PSA 107.61, QED 0.34
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@H](O)CC3=C1CCc1cc(Nc3cccnc3C)ccc12
InChIKey: QOZZTZCVCNVFEL-COFKYPDJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.58, ALogP 5.61, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): FC(F)(F)c1cc(NCc2nnc(-c3ccc(Oc4ccccc4)cc3)[nH]2)ccn1
InChIKey: UYVIDVHCTZENPV-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.39, ALogP 5.29, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)NCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(N)=O
InChIKey: WCBJZKLSURWGHB-HQVHAMCOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 936, ALogP -7.75, HBA 19, HBD 16, PSA 460.26, QED 0.02
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: TZDOSFATLAYDHP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@@H](O)CC3=C1CCc1cc(Nc3cnccc3C)ccc12
InChIKey: BPAZODVMHJKUDX-NJTBCWBZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.58, ALogP 5.61, HBA 4, HBD 2, PSA 54.38, QED 0.62
Compound (SMILES): Cc1nc2cc(Br)c(Br)cc2c(=O)n1-c1ccc(Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WIFZCGXKYZPZSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 656.38, ALogP 4.97, HBA 10, HBD 1, PSA 101.3, QED 0.32
Compound (SMILES): CSc1nc2ccccc2n1Cc1ccc(C)cc1
InChIKey: VKWJXVPDCLRBKG-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 268.38, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4)c2=O)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIKey: KUAHFWOFSXHWOD-OLZAFWBVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: cAMP Assay: hGLP1R-HEK293 was seeded in 96 well plates at 2.0×104 cells per well and cultured over night. The medium for culturing the cells was changed to 50 μL of Medium A (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) the next day, and the cells were incubated at 37° C. for 30 min. Then, 50 μL of Medium B (DMEM, 20 mM HEPES, 0.05% BSA, 0.5 mM 3-isobutyl-1-methylxanthine) containing GLP-1 or the compound was added, and the cells were incubated at 37° C. for an additional 30 min. Then, 100 μL of Assay lysis buffer (Applied Bioscience) was added, and the cells were incubated at 37° C. for 30 min. The cAMP concentration was quantified using cAMP HiRange kit (Cisbio Bioassays).<Calculation of EC50>By setting the cAMP concentration when the human GLP-1 (7-37) was put into action at a concentration of 1 nM to 100%, the cAMP concentration of each well was converted to a reaction rate (%). By using a 4 parameter logistic regression analysis by XLfit (ver 5.4.0.8), dose-response curves of the each Example Compound were created, and the half maximal (50%) effective concentrations (EC50) were calculated.
Measurement: EC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 864.98, ALogP 7.3, HBA 13, HBD 1, PSA 155.93, QED 0.18
Compound (SMILES): O=S(=O)(O)O[C@H]1[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OP(O)(O)=S)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: YUCMNPRSHWSHOM-QWBQGLJISA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Binding affinity to His6 tagged Clostridioides difficile Toxin B truncated cysteine protease domain (543 to 799 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC method
Measurement: Kd = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 676.52, ALogP -4.47, HBA 17, HBD 7, PSA 367.69, QED 0.08
Compound (SMILES): COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1OC
InChIKey: JBGYWVUUTMLDOM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-XXIQNXCHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant human HDAC1 assessed as inhibition constant using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence microplate reader
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: NQNLRLPDJDASRE-HKBQPEDESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 569.61, ALogP 6.44, HBA 6, HBD 1, PSA 95.68, QED 0.22
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cccc(N)c5)c4=O)CC[C@@H]32)C1
InChIKey: JWAOKGDMIYMDMA-BYRLDAIPSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.66, ALogP 4.21, HBA 7, HBD 2, PSA 103.14, QED 0.62
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCc2[nH]nc(-c3ccc(F)c(N)c3)c2C1
InChIKey: HXNNVLAOBNTYLV-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.9, ALogP 3.21, HBA 5, HBD 2, PSA 101.31, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2cn3c(CC(=O)N/N=C/c4ccccc4)csc3n2)cc1
InChIKey: QZXJHIFAIHZYBG-FSJBWODESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A549 cells incubated for 24 hrs by ELISA
Measurement: IC50 = 49010 nM (pChEMBL 4.309999942779541)
Descriptors: MW 385.45, ALogP 3.63, HBA 6, HBD 1, PSA 82.55, QED 0.42
Compound (SMILES): COc1ccc(-c2ncc(CNc3ccnc(C(F)(F)F)c3)s2)cc1C
InChIKey: BFZGQAOSSQOELM-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 379.41, ALogP 5.15, HBA 5, HBD 1, PSA 47.04, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)Nc2cc(-c3cccc(Cl)c3F)[nH]n2)cc1
InChIKey: ODHOBOUCODBVAU-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 553.95, ALogP 5.17, HBA 5, HBD 4, PSA 125.21, QED 0.24
Compound (SMILES): O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)NCc1ccc(C(F)(F)F)cc1
InChIKey: LJLGNPSPXNZOCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST tagged PPARgamma LBD (unknown origin) preincubated in shaker for 30 sec followed by incubation for additional 4 hrs at room temperature by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 469.42, ALogP 4.88, HBA 5, HBD 2, PSA 88.77, QED 0.42
Compound (SMILES): Cc1cc(C)n(-c2nc(Nc3ccc(Br)cc3)nc(N3CCOCC3)n2)n1
InChIKey: LBWHXYWCJVIIQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.31, ALogP 3.02, HBA 8, HBD 1, PSA 80.99, QED 0.68
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OCC56CCCN5CC(=C)C6)nc4c3F)c12.OCC(F)(F)F
InChIKey: NXYSKMUNWJBHPG-NAIKRYSESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 0.371 nM (pChEMBL 9.430000305175781)
Descriptors: MW 671.64
Compound (SMILES): COc1cc(C#N)ccc1COc1cccc(-c2cc(F)c(Cc3nc4c(OC)cc(C(=O)O)cc4n3C[C@@H]3CCO3)cc2F)n1
InChIKey: FNJHFQIVGRSBGD-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as increase in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.167 nM (pChEMBL 9.779999732971191)
Descriptors: MW 626.62, ALogP 5.92, HBA 9, HBD 1, PSA 128.72, QED 0.19
Compound (SMILES): Brc1ccccc1CCc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: DWFXUYFFNWMJNO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 425.36, ALogP 5, HBA 5, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): O=C(Cc1cccnc1)Nc1cccc(-c2cnc3cc(NC(=O)NCC4CCOCC4)ccc3c2)c1
InChIKey: VCOIURWGABAZRL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 495.58, ALogP 5.03, HBA 5, HBD 3, PSA 105.24, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: YZJSQSPRCMMIIL-FTGYNQKTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of anti-CXCR4 binding preincubated with compound for 45 mins followed by anti-CXCR4 PE antibody addition and measured after 30 mins by fluorescence based competitive binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 961.05, ALogP -4.09, HBA 12, HBD 16, PSA 422.58, QED 0.03
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccc4ccccc4n3)n2Cc2cccs2)cc1C(F)(F)F
InChIKey: UFAQUBWIRKJNJC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.54, ALogP 6.72, HBA 5, HBD 0, PSA 43.6, QED 0.27
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: WCJVBXXJKAHJAY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 448.56, ALogP 4.15, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5cncc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: FFYVMCYDGLONRF-WKJSGNJJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): CCOC(=O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)OCC)cn2Cc1ccc(F)cc1
InChIKey: SJJZSWUPBGSMRA-CPGLPWGESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase catalytic activity incubated for 1 hrs in absence of LEDGF/p75 by HTRF assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 537.5, ALogP 3.56, HBA 10, HBD 2, PSA 149.2, QED 0.17
Compound (SMILES): CC(C)[C@@H]1CC[C@]2(COCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)OC(CC#N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QMWCVYKDRXMKGA-QOHCMCRTSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of Tdp1 (unknown origin) using 5'-[FAM]AACGTCAGGGTCTTCC[BHQ1]-3' as substrate measured every 55 sec by fluorescence based analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 545.85, ALogP 9.21, HBA 3, HBD 0, PSA 42.25, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2=O)cc1
InChIKey: TXYIJCHEZYOBLZ-HSZRJFAPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 562.57, ALogP 4.94, HBA 5, HBD 3, PSA 116.84, QED 0.38
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3CCc3ccccc32)C[C@H]2CCCN12
InChIKey: LHSLCHAJQQVHDK-LJQANCHMSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal Polymerase acidic protein endonuclease activity in HEK293T cells transfected with IAV RNA polymerase complex and firefly/renilla luciferase reporter by fluorescence based Dual-Glo luciferase assay
Measurement: IC50 = 2868 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.5, ALogP 3, HBA 5, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): C=Cc1ncc(COC2(C)CCC2)c(-c2ccc3c(ccc4sc5c(c43)NC[C@@H](C)NC5=O)n2)n1
InChIKey: KIQYISYRKZTJRF-OAHLLOKOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin) using ST3-Sox peptide as substrate measured for 120 mins in presence of ATP by Synergy H4 plate reader analysis
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 485.61, ALogP 5.55, HBA 7, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): Cc1c(-c2ccc3c(c2O)CCC3)nnc2c1OCCN2[C@@H]1CCCC[C@H]1O.O=C(O)C(F)(F)F
InChIKey: BJDXFAPZEWKGBV-JAXOOIEVSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 dependent pyroptosis in human THP-1 cells preincubated with compound for 3 hrs followed by nigericin addition and measured after 1 hrs by resazurin dye based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 381.48, ALogP 3.15, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H]1Cn2cc(nn2)C[C@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LLLHUJYEHWIMGI-ROMNYNBASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 125I-CXCL12 from CXCR4 in human CCRF-CEM cells measured after 1 hr by competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 985.08, ALogP -3.76, HBA 14, HBD 15, PSA 424.19, QED 0.03
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
InChIKey: TUIRYRPRPHCOOR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 extracted from HEK293 cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 474.6, ALogP 4.27, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: VKUBXLNVYQUCFV-NRSKXHDUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: YEJIFRWHVRARKN-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 701.74, ALogP 8.79, HBA 9, HBD 2, PSA 134.61, QED 0.06
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CN2CCC(C(=O)O)C2)c1
InChIKey: WKCSOPJIOQZSHA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 609.65, ALogP 5.93, HBA 8, HBD 1, PSA 114.14, QED 0.22
Compound (SMILES): COc1ccc(/C(CSc2nc3ccccc3c(=O)n2-c2ccccc2)=N\N)cc1
InChIKey: BNFQSNOQIMFAIQ-QLYXXIJNSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 416.51, ALogP 3.85, HBA 7, HBD 1, PSA 82.5, QED 0.17
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4cnc(N)nc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: SMTGCTTVNRMZKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 517.64, ALogP 0.55, HBA 12, HBD 1, PSA 143.56, QED 0.49
Compound (SMILES): CCCCCCCCCCCCCCOCCCCCOP(=O)(O)CO[C@H](C)Cn1cnc2c(N)ncnc21
InChIKey: UISMLXMRDQUWAG-RUZDIDTESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 569.73, ALogP 6.86, HBA 9, HBD 2, PSA 134.61, QED 0.1
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(OC3CCNCC3)cc2)s1
InChIKey: MSDIIDNLPGLLLA-UHFFFAOYSA-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 FLIPR TETRA
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 378.5, ALogP 4.8, HBA 4, HBD 2, PSA 50.36, QED 0.67
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)NCCF)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)[C@@H](C)O)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IWKOUDFRVBYUDW-JZIQWEJWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of Histidine-tagged human recombinant PRMT1
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 1224.28
Compound (SMILES): Cc1ccc(C(=O)n2cnc3ccccc32)cc1
InChIKey: YLZMOQYZJDTTSR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 236.27, ALogP 3.03, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIKey: DLCLIYSJPSHWCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys (acetyl)-AMC as flurogenic substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 114.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 457.6, ALogP 5.39, HBA 4, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COc1ccc(CCc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: GTDUKNVSLRZTDN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 376.49, ALogP 4.24, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: LUCDVEBPIKHZKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 639.78, ALogP 6.08, HBA 10, HBD 1, PSA 134.51, QED 0.2
Compound (SMILES): Cc1c(OCCCN2CC[C@H](C(=O)O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XYZPYOTUOMZULI-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 529.64, ALogP 4.73, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: DBWLJMSQVBCNCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST tagged full length human recombinant HDAC6 (1 to 1215 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.65, ALogP 3.78, HBA 7, HBD 2, PSA 92.67, QED 0.31
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc2c(c1)OCCO2
InChIKey: YXPBUNXBIWYYIY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.38, ALogP 3.22, HBA 6, HBD 0, PSA 53.35, QED 0.68
Compound (SMILES): CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(-c2ccnc(C)c2C)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.Cl.Cl
InChIKey: JCHUZLPPFLKGNX-PLFFULENSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level by TR-FRET analysis
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 856.85, ALogP 10.45, HBA 7, HBD 2, PSA 110.22, QED 0.12
Compound (SMILES): CSc1nc2cc(C#N)ccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: BXYHUTCLXNNXEV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.37, ALogP 3.77, HBA 5, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): Cc1ccc(C/C(=C\COP(=O)(O)OP(=O)(O)O)CO)cc1
InChIKey: UZMNPEQMXYMHTH-WUXMJOGZSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to butyrophilin 3A1 (unknown origin) intracellular domain assessed as dissociation constant by ITC analysis
Measurement: Kd = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.22, ALogP 1.68, HBA 5, HBD 4, PSA 133.52, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZBVIMGVEJPNXAE-HMDCEGGCSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Binding affinity to recombinant human 15N-labeled SHIP2 Sam domain (1194 to 1258 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by NMR spectroscopy
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1946.39
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nnn(-c5cccc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: CBCGKHUGXVDOST-WKJSGNJJSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.69
Compound (SMILES): COc1ccc2c(N(C)[C@]3(C)CCO[C@H]3C)ncnc2c1OC
InChIKey: IPOISSAYJDJXIK-APPDUMDISA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of human recombinant GST-tagged PDE1A
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.39, ALogP 2.65, HBA 6, HBD 0, PSA 56.71, QED 0.86
Compound (SMILES): O=C1CN(c2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(Cl)c3)n2)C(=O)S1
InChIKey: KPVDYBPAYOYBEP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using Poly (Glu, Tyr) as substrate incubated for 40 mins in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 447.31, ALogP 4.87, HBA 8, HBD 2, PSA 100.11, QED 0.57
Compound (SMILES): COc1cccc(Sc2ncc(C(=O)O)cc2N)c1
InChIKey: MESYKGQIEHKKDJ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreas alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by DNS reagent based colorimetric assay
Measurement: IC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 276.32, ALogP 2.52, HBA 5, HBD 2, PSA 85.44, QED 0.89
Compound (SMILES): COCC[C@@]12CC[C@@]3(C)C[C@@H](O)CC3=C1CCc1cc(Nc3ncc(C)nc3C)ccc12
InChIKey: VYONIDBSOFHOHC-NJTBCWBZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of dexamethasone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 433.6, ALogP 5.31, HBA 5, HBD 2, PSA 67.27, QED 0.63
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)[C@H]5C[C@@H]5F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: FSTLGSBCNBJBQV-UHFHVUBUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound KRAS G12V mutant (unknown origin)
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 577.58, ALogP 5.31, HBA 7, HBD 1, PSA 74.61, QED 0.25
Compound (SMILES): COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChIKey: RJQMLJUVJBSXTL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 467.45, ALogP 6.13, HBA 4, HBD 2, PSA 72.48, QED 0.36
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: MZVXBMQKLXUJEV-BONSOQDYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 844.97, ALogP 4.53, HBA 10, HBD 6, PSA 218.04, QED 0.07
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-LGXAAPQCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor transfected in CHO cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of agonist-induced response incubated for 22 to 24 hrs by luciferase detection reagent based assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XBMIYFUQBVOWGD-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated for 1 hrs in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.45, ALogP 4.74, HBA 4, HBD 0, PSA 34.89, QED 0.64
Compound (SMILES): C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)OCCOCCCCCCCCCCCCCC#CC(F)(F)F
InChIKey: OBMLCIKOYGPPCQ-HSZRJFAPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 605.64, ALogP 6.24, HBA 9, HBD 2, PSA 134.61, QED 0.09
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(CC5CC5)c4=O)CC[C@@H]32)C1
InChIKey: FMJPDVAENJAGJI-KBPGHLADSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 455.64, ALogP 4.04, HBA 6, HBD 1, PSA 77.12, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c(OC)c1
InChIKey: UCUNZUGERSMKIQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of sEH in C57BL/6J mouse brain homogenate using 14, 15-EET as substrate preincubated for 10 mins followed by substrate addition by UPLC-MS/MS analysis
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)c1c-2nc2ccccn12
InChIKey: FEXDZSUXONWCHY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 34040 nM (pChEMBL 4.46999979019165)
Descriptors: MW 289.38, ALogP 4.59, HBA 3, HBD 1, PSA 29.33, QED 0.66
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4)cc2)C(C)(C)C)cc1
InChIKey: KPLAOBBKVKBAHH-ZPOSZEQMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 1092.33
Compound (SMILES): CSc1ccc(CCC(N)=O)cc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: CJKCVFUECBHOLM-GASCZTMLSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His tagged human KHK-C incubated for 60 mins in presence of ATP by ADP-GloTM kinase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.56, ALogP 3.51, HBA 7, HBD 3, PSA 107.07, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(N2CCC(NCc3csc4ccccc34)C2)nc1
InChIKey: YUJBNAAFLJKNAO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09601
Assay: Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 377.44, ALogP 4.68, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): FC(F)(F)c1cc(NCc2ccc(-c3ccc(Oc4ccccc4)cc3)o2)ccn1
InChIKey: AAUAPAROLIZRML-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 410.4, ALogP 6.76, HBA 4, HBD 1, PSA 47.29, QED 0.38
Compound (SMILES): CCOC(=O)c1cnc(NC2CCN(Cc3ccc(C)cc3)CC2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: AKABCTQPEWGPMZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV-1 reverse transcriptase incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 575.71, ALogP 6.99, HBA 8, HBD 1, PSA 100.37, QED 0.21
Compound (SMILES): COc1cccc(C(=O)N[C@@H]2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)c1
InChIKey: ZPSXIDRESVOFJM-JOCHJYFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin -induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 496.56, ALogP 3.83, HBA 5, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): C=CC(=O)N(Cc1ccc(C(F)(F)F)c(C#N)c1)c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1
InChIKey: PTRAVKRZRZUTQE-YLJYHZDGSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged recombinant Bfl-1 (1 to 151 residues)(unknown origin) extracted from Escherichia coli BL21-Gold (DE3) using HyLite Fluor 647-labeled Bim peptide as substrate incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.44, ALogP 4.55, HBA 4, HBD 1, PSA 79.35, QED 0.68
Compound (SMILES): FC(F)(F)c1cc(NCc2csc(-c3ccc(Oc4ccccc4)cc3)n2)ccn1
InChIKey: RAEAGYDQAYPINN-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherichia coli Dh5alpha co-expressing lacZ incubated with test compound in presence of pseudomonas quinolone signal (PQS) by ONPG/heterologous reporter gene assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.45, ALogP 6.63, HBA 5, HBD 1, PSA 47.04, QED 0.38
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccn2)cc1C(F)(F)F
InChIKey: MEWSKCCSTMCMKT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 423.44, ALogP 4.9, HBA 5, HBD 0, PSA 56.49, QED 0.44
Compound (SMILES): NNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: ZJDCLYFDPYCDFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His/FLAG tagged full length human recombinant HDAC1 (1 to 482 residues) extracted from Sf9 cells using Z-Lys(Ac)-AMC as substrate measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.57, ALogP 2.74, HBA 7, HBD 2, PSA 106.66, QED 0.23
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: BGSGCSXEOPDDRV-NDEPHWFRSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.57, ALogP 6, HBA 6, HBD 3, PSA 111.81, QED 0.18
Compound (SMILES): Cc1ccc(CCc2nnc(-c3ccccn3)n2Cc2ccccc2)cc1C(F)(F)F
InChIKey: NLOFOABFUQDQFY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa opioid receptor extracted from CHO cell membrane assessed as induction of [35S]GTPgammaS binding incubated for 1 hr by TopCount NXT Microplate Scintillation and Luminescence Counter analysis
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.45, ALogP 5.5, HBA 4, HBD 0, PSA 43.6, QED 0.41