lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2c(-c3ccc(N4CCC=CS4(=O)=O)cc3)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: ZDTYSBUFBPQPEZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.64, ALogP 5.02, HBA 8, HBD 1, PSA 132.78, QED 0.31
Compound (SMILES): O=C(N[C@H]1C[C@H](c2ccccc2)N(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IEGHYQRYKSAOEE-OREGWCPLSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 520.51, ALogP 3.7, HBA 4, HBD 2, PSA 91.4, QED 0.55
Compound (SMILES): COc1cccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc12
InChIKey: XDZLRJFASULYJG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WYB5
Assay: Inhibition of C-terminal human recombinant KAT6B (431 to end residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 30 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 407.45, ALogP 4.23, HBA 5, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): CC(F)(F)CNCCCN1C(=O)c2ccccc2C1=O
InChIKey: SNQAVXODGFCZRR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 282.29, ALogP 1.92, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(C(=O)NCC(C)C)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: SMQVHYHWQKDEIW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 926.14, ALogP 4.2, HBA 13, HBD 2, PSA 188.82, QED 0.17
Compound (SMILES): Cc1cc(Oc2cn(C)nc2C)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: IZKJGADXZNWQID-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 343.41, ALogP 3.24, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: LPVMMRLEDWSHCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 366.4, ALogP 4.12, HBA 5, HBD 3, PSA 89.27, QED 0.61
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(Oc4ccccc4)cc3)cc2C(N)=O)c1
InChIKey: PIEDRUHHFBFIPR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 428.47, ALogP 5.91, HBA 5, HBD 3, PSA 89.27, QED 0.34
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2cc[nH]n2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: LKOWCRKLHPBZAL-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): C[N+](C)(C)CCc1c[nH]c2cccc(O)c12.[I-]
InChIKey: QNUXJABHEYPNKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 219.31, ALogP 2.12, HBA 1, HBD 2, PSA 36.02, QED 0.76
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2c[nH]c3ccccc23)C1=O)Nc1nccs1
InChIKey: XJIHKUAJYMFGSK-QPEQYQDCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using tyramine/benzylamine as substrate measured after 30 mins by fluorometric assay
Measurement: IC50 = 29060 nM (pChEMBL 4.539999961853027)
Descriptors: MW 384.44, ALogP 3.3, HBA 6, HBD 2, PSA 95.16, QED 0.67
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(c4ccc5c(c4)C(C)(C)c4nc(=O)c6c(Cl)cccc6n4-5)CC3)no2)C(C)C)cc1
InChIKey: SPYDQPKKJXKFTG-ZXMLYSJBSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 904.53, ALogP 7.94, HBA 12, HBD 2, PSA 155.92, QED 0.12
Compound (SMILES): Cc1ccc(C(CCN(C)C)Oc2cccc3c2OCO3)cc1.O=C(O)C(=O)O
InChIKey: ROHFEOYEWQIAHA-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 195.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 313.4, ALogP 3.8, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCc1cc(-c2cnc(OC)nc2)ccc1N(C)c1cc2c(cn1)ncn2C
InChIKey: LBYLDNRPHCLICP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human recombinant JAK2 (808 to 1132 residues) using Ulight-JAK1 (tyr1023) peptide as substrate incubated for 60 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 374.45, ALogP 3.76, HBA 7, HBD 0, PSA 68.96, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
InChIKey: USKWZKAEXKAUAJ-RKFCMXRLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 2778 nM (pChEMBL 5.559999942779541)
Descriptors: MW 1593.78
Compound (SMILES): COc1ccc(CN2[C@@H]3C[C@H]2CN(c2ccc(-c4cc(OCC5CCN(C(=O)CCCCCCN6CCC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: KLKOZYTUUMBVDA-FDLGNULTSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 988.21, ALogP 6.34, HBA 14, HBD 1, PSA 181.84, QED 0.08
Compound (SMILES): COC(C)(C)C#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: MGSXOBOORZXQQL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 470.57, ALogP 3.87, HBA 5, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Cl)cc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: OEBYEZGQYJKERO-XYPQWYOHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 38430 nM (pChEMBL 4.420000076293945)
Descriptors: MW 750.02, ALogP 4.6, HBA 12, HBD 2, PSA 164.27, QED 0.18
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)c1cnc2ncccn12
InChIKey: NRGNAOSINSICIR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Binding affinity to carboxymethylated sensor chip-immobilized PKM2 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1.378 nM (pChEMBL 8.859999656677246)
Descriptors: MW 385.45, ALogP 0.92, HBA 7, HBD 0, PSA 87.88, QED 0.61
Compound (SMILES): C[C@@H]1COCCN1c1cccc(-c2csc(NC(=O)CNC(=O)c3ccn(S(C)(=O)=O)c3)n2)n1
InChIKey: KRAUPFZDHJNTJL-CQSZACIVSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 504.59, ALogP 1.41, HBA 10, HBD 2, PSA 135.52, QED 0.49
Compound (SMILES): Cc1ccccc1CCNc1c(Nc2ccc(Cl)cc2)c(=O)c1=O
InChIKey: RVROSGZNUJOOKC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 340.81, ALogP 3.64, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: URNBJCKBNWXOJG-DECUSKSTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by ITC analysis
Measurement: Kd = 3997 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1622.87
Compound (SMILES): C=C(C)[C@H]1CCC(C(=O)O)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: LQHAPFLIUQWVJR-SJORKVTESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 312.8 nM (pChEMBL 6.5)
Descriptors: MW 344.45, ALogP 4.91, HBA 3, HBD 3, PSA 77.76, QED 0.48
Compound (SMILES): C=CCNC(=O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: ZPJBVASAYRHGKO-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at recombinant human CB1 receptor expressed in HEK293-CNG cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 60 mins by fluorescence based analysis
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 401.59, ALogP 5.98, HBA 3, HBD 1, PSA 55.4, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(/C=C/C(=O)c4ccc(Br)cc4)c4ccccc43)nn2)cc1
InChIKey: OZCMEGCKDHVCKV-VGOFMYFVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human Carbonic anhyrase 2 assessed as inhibition constant pre-incubated for 10 mins by stopped-flow instrument based assay
Measurement: Ki = 468.4 nM (pChEMBL 6.329999923706055)
Descriptors: MW 562.45, ALogP 4.58, HBA 7, HBD 1, PSA 112.87, QED 0.23
Compound (SMILES): CN(C)CCN1CCN(Cc2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
InChIKey: RYKFYEQANBUUEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.59, ALogP 3.23, HBA 6, HBD 1, PSA 51.71, QED 0.63
Compound (SMILES): Nc1nc(OCc2ccc3c(c2)OCO3)c2nc[nH]c2n1
InChIKey: RCSIXGPWIQUBAG-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to GST-tagged pin1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 154.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 285.26, ALogP 1.24, HBA 7, HBD 2, PSA 108.17, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)Nc2nc(C(=O)OCCN3CCOCC3)cs2)cc1
InChIKey: JFYNAAHQFHMAQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA II assessed as inhibition constant
Measurement: Ki = 5.97 nM (pChEMBL 8.220000267028809)
Descriptors: MW 440.5, ALogP 0.53, HBA 9, HBD 2, PSA 140.92, QED 0.59
Compound (SMILES): COc1cc(Nc2ncnc3c(OC)c(OC)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FZERCRIUDBKQPB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by C12-iE-DAP addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.26, ALogP 4.71, HBA 7, HBD 1, PSA 74.73, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: JNFJTPUMXIQYKP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of HSD17B13 (unknown origin) using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.44, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.26
Compound (SMILES): COC1CCN(c2nccc(Nc3cc(-c4n[nH]cc4Br)on3)n2)CC1
InChIKey: VSAYILVJIUTMFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild type EGFR (unknown origin) assessed as inhibition constant incubated for 30 mins in presence of ATP by Real-time fluorescence based analysis
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 420.27, ALogP 2.98, HBA 8, HBD 2, PSA 104.99, QED 0.65
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3ccc(OCc4ccccc4)cc3)cc2)c2c(N)noc2n1
InChIKey: HVZMGALUVUFFIB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 465.51, ALogP 6, HBA 6, HBD 3, PSA 115.3, QED 0.28
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(N4CCN(c5cccc6c5CCO6)CC4)n3-2)OCCO1
InChIKey: CWSGSAWXQMRADO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 479.97, ALogP 3.02, HBA 8, HBD 0, PSA 64.88, QED 0.56
Compound (SMILES): C=CC(=O)NCc1c(CNC(=O)c2cnc3ncc(F)cn23)ccc(Oc2ccc(F)cc2)c1F
InChIKey: ZYCMWBWAEPKZAF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of TEAD1-regulated Cyr61 gene expression in human SK-HEP1 cells
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 481.43, ALogP 3.67, HBA 6, HBD 2, PSA 97.62, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccc(Br)cc3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: ZKOKHINJGQPGPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA-II incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 563.46, ALogP 2.83, HBA 6, HBD 3, PSA 152.66, QED 0.42
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3ccc(-c4ccco4)cc3)cc2C(N)=O)c1
InChIKey: GJSUTYCBIQIOOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.43, ALogP 5.38, HBA 5, HBD 3, PSA 93.18, QED 0.4
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1[C@](N)(c1cnc(C(F)(F)F)c(Cl)c1)C(F)(F)F
InChIKey: FLLHIOZOEZDLHS-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.79, ALogP 3.9, HBA 6, HBD 1, PSA 78.73, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2c(-c3ccc(OCC(=O)NC4CC4)cc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: IBIZFJSRCGPCEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.5, ALogP 4.87, HBA 5, HBD 3, PSA 109, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)c1
InChIKey: LCRKEVNPSQWEFJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): Fc1cccc2[nH]ccc12
InChIKey: ZWKIJOPJWWZLDI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): c1cc(NC2CCCC2)nc(-c2cnc3ccccn23)c1
InChIKey: VREAUBRGCKEXIG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 = 1997 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): Cn1nc2c(=O)n(C3CC3)ccc2c1Cc1ccc(C(F)(F)F)c(C#N)c1
InChIKey: BJKUPRXHLBIXCU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of C-terminal His6-tagged recombinant human DHODH (29 to 395 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.35, ALogP 3.55, HBA 5, HBD 0, PSA 63.61, QED 0.71
Compound (SMILES): CCn1c(NC(C)C)nc(C)c(C)c1=O
InChIKey: WZJJQBLXNVHFBQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of human recombinant PDE7B using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.29, ALogP 1.7, HBA 4, HBD 1, PSA 46.92, QED 0.82
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6cccc(F)c6)c5=O)cc4)c3c2-c2cccc(N)c2)cn1
InChIKey: LDMNGFFFFDRPRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 616.61, ALogP 5.55, HBA 11, HBD 2, PSA 148.02, QED 0.22
Compound (SMILES): C=Cc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1
InChIKey: ZKRXHDKUDZLZKB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 362.41, ALogP 4.76, HBA 4, HBD 3, PSA 80.04, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(=O)NCCCO)cc3)CC2)ncc1CO
InChIKey: ASMIBBDYSRWUMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 620.75, ALogP 5.11, HBA 9, HBD 4, PSA 143.63, QED 0.16
Compound (SMILES): CN1CCCN(Cc2ccc(-c3cnc(N)c(C(=O)Nc4cc(O)cc(O)c4)n3)cc2)CC1
InChIKey: WCJHMVNGXJGZIE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 448.53, ALogP 2.53, HBA 8, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](C2CC(NC(=O)OC(C)(C)C)C2)OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)NC(=O)[C@@H]3CCCN(N3)C1=O)COCOC2
InChIKey: DSBUYZIZJACSSA-XFANTABLSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to cyclophilin D (unknown origin) assessed as inhibition constant incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 720.82, ALogP 2.64, HBA 11, HBD 4, PSA 186.52, QED 0.33
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: PQVANVSDCRSXBG-RIYZIHGNSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Binding affinity to MRE11 in human U2OS cells assessed as destabilization of protein incubated for 60 mins followed by exposure to temperature of 49 degC for 3 mins by CETSA analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.4, ALogP 3.77, HBA 6, HBD 3, PSA 106.24, QED 0.37
Compound (SMILES): C1=C(c2ccco2)CCOC12CCN(Cc1ccccc1)CC2
InChIKey: WRJKTGQHXYUNDI-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.41, ALogP 4.12, HBA 3, HBD 0, PSA 25.61, QED 0.85
Compound (SMILES): N[C@H]1C[C@@H](Oc2nc(-n3cnc4ccccc43)ncc2Cl)C1
InChIKey: NCKVODCYFKZSJY-AOOOYVTPSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.76, ALogP 2.34, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2nc3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3[nH]2)cc1
InChIKey: DLZRUPABJJLXSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 = 2003.09 nM (pChEMBL 5.699999809265137)
Descriptors: MW 517.63, ALogP 5.91, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): Cc1cc2c(nc(N3CC(N(C)C)C3)c3nc(CCC(=O)N(C)C)n([C@H]4[C@H]5CN[C@@H]4C5)c32)c(F)c1-c1cc(O)cc2ccccc12
InChIKey: MDHWBJYQJXLUDI-YQSNUEQRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 621.76, ALogP 4.86, HBA 8, HBD 2, PSA 89.76, QED 0.27
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCCN3CCCC3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: IEOQAZZCYBXYMQ-PLQXJYEYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 729.95, ALogP 8.18, HBA 9, HBD 0, PSA 116.28, QED 0.19
Compound (SMILES): COc1cc(-c2nc(Nc3ccc4nc(C)cc(N)c4c3)c3sccc3n2)cc(OC)c1OC
InChIKey: XVEDBNJFEXTJBL-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Binding affinity to N-terminal GST-tagged recombinant full length human PRMT7 extracted from baculovirus infected Sf9 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 473.56, ALogP 5.57, HBA 9, HBD 2, PSA 104.41, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1nc(N)ccc1/N=N/c1ccccc1
InChIKey: OSBQDQFZPRVCJV-VTXMHGDESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of his tagged SARS-CoV-2 nsp12 in HEK-293T cells cotransfected with pCoV-GLuc incubated for 24 hrs in the presence of coelenterazine-h by Gaussia luciferase reporter assay
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.48, ALogP 4.42, HBA 7, HBD 2, PSA 122.27, QED 0.72
Compound (SMILES): O=C1Cc2cc(Br)ccc2N1
InChIKey: VIMNAEVMZXIKFL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): O=C(O)CN1CC[C@H](C(=O)NCCCc2ccc3c(n2)NCCC3)C1
InChIKey: LYZDZHACNOOVPJ-AWEZNQCLSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 346.43, ALogP 0.9, HBA 5, HBD 3, PSA 94.56, QED 0.64
Compound (SMILES): Clc1ccc2c(c1)CC1(CCCO1)Cc1nnc(N3CCN(c4cccc5c4OCC5)CC3)n1-2
InChIKey: ARSSOZMWALVOTO-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human vasopressin V2 receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 478, ALogP 3.83, HBA 7, HBD 0, PSA 55.65, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)C(C)(C)NC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: FCNJOSSLYOOGCK-IYBDPMFKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 546.68, ALogP 2.58, HBA 10, HBD 2, PSA 135.52, QED 0.46
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](n2cc(CCc3ccc4c(n3)NCCC4)cn2)C1
InChIKey: IITDFLPWQNTSGH-BVAGGSTKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled ACRGDGWC from human Integrin alphaVbeta1 preincubated for 15 mins followed by fluorescein labeled ACRGDGWC addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 471.61, ALogP 4.37, HBA 6, HBD 2, PSA 83.28, QED 0.51
Compound (SMILES): Cc1cccc(NC(=O)c2cc(Oc3cc(C)n(C)n3)cc(C)n2)n1
InChIKey: FKNQCOWEIPUROU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 337.38, ALogP 3.18, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC(C)(C)N)cc21
InChIKey: PNQUFLYTZKCTBF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 455.56, ALogP 3.18, HBA 5, HBD 2, PSA 93.25, QED 0.47
Compound (SMILES): Cc1cc(F)cc(Nc2ncc(Nc3cccc(C#N)c3)cc2C(N)=O)c1
InChIKey: NOTIKRUIEDATRX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant MAP4K4 (1 to 328 residues) (unknown origin) expressed in Escherichia coli BL21(DE2) using MBP as substrate preincubated for 15 mins followed by substrate and ATP addition and measured after 90 mins by ADP-Glo luminescence cell viability assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.38, ALogP 3.99, HBA 5, HBD 3, PSA 103.83, QED 0.64
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCC(CN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AJCFIXKSQZADIV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 940.07, ALogP 5.01, HBA 13, HBD 2, PSA 171.75, QED 0.16
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3cccnc3F)cc2)c2ccc3ccccc3c2N1
InChIKey: QNJJKMYVNNJKIG-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 476.49, ALogP 4.18, HBA 5, HBD 2, PSA 108.47, QED 0.34
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1OCCC1CCNCC1
InChIKey: URTZMFBLCRYKPC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 357.85, ALogP 3.24, HBA 6, HBD 1, PSA 64.86, QED 0.76
Compound (SMILES): CSc1ccccc1[C@@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@H]1C[C@@H](N2)[C@H](O)CO1)Cc1nnn(C)n1
InChIKey: FMDPAGJRKNMBMI-RCTAOEEJSA-N
Target: Peptidyl-prolyl cis-trans isomerase F, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P30405
Assay: Binding affinity to human full length N-terminal CypD (42 to 207 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR method
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 592.73, ALogP 2.62, HBA 10, HBD 3, PSA 137.74, QED 0.34
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC
InChIKey: VXHKEDIHZHKAJW-SFQUDFHCSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 576.61, ALogP 5.66, HBA 7, HBD 1, PSA 111.24, QED 0.15
Compound (SMILES): C[C@@H](C(=O)Nc1cc(Cl)cc(-c2ncc[nH]2)c1)N(C)C(=O)c1cccnc1C(=O)O
InChIKey: NOHBZQQIHRILRX-NSHDSACASA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in human THP-1 cells transfected with dsDNA and lipofectamine assessed as accumulation of cGAMP measured after 120 mins by QExective analysis
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.85, ALogP 2.92, HBA 5, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): C#CCN(C)Cc1cccc(N(CC)C(=O)c2cc(C(C)C)c(O)cc2O)c1
InChIKey: YVOFFSAWSMWKEM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using H3K4me2 as substrate incubated for 30 min by Amplex Red/horseradish peroxidase (AR/HRP) assay
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.49, ALogP 3.95, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCC(NC(=O)Nc5ccc(OC(F)(F)F)cc5)CC4)c3C2=O)C(=O)N1
InChIKey: GAJURGPRWPYMJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using fluorogenic substrate
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 672.66, ALogP 3.77, HBA 8, HBD 4, PSA 166.25, QED 0.21
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccc(Br)cc3)cc(-c3ccc(C(C)C)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: YDXLTWONPQXDID-HXBJCGEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using pNPP as substrate incubated for 10 mins by spectrophotometric assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 757.66, ALogP 5.07, HBA 12, HBD 2, PSA 164.27, QED 0.16
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(N4CCOCC4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: FBILHUZIDHWNQY-XGEZPJMQSA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Binding affinity to mouse Gal-3 assessed as dissociation constant
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 639.66, ALogP -2.09, HBA 17, HBD 6, PSA 213.73, QED 0.16
Compound (SMILES): NCCC(Oc1cccc2c1OCO2)c1ccccc1.O=C(O)C(=O)O
InChIKey: SCJRYAIGIBGHER-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 271.32, ALogP 2.88, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(C(N)=O)CC4)cc3OC)n2)c2ccccc21
InChIKey: IHLBJKIZMDZNMJ-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 525.61, ALogP 4.21, HBA 8, HBD 3, PSA 127.4, QED 0.29
Compound (SMILES): CCOc1cc(-c2ccc(N3CCC(CN4CCN(C(=O)CCN5CCC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7)CC5)CC4)(NC(=O)c4cc(F)ccc4F)CC3)nc2)c2c(C#N)cnn2c1
InChIKey: AWVHOQUZEAELJK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to GST/His-tagged recombinant human RET V804M mutant extracted from baculovirus incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 982.11, ALogP 4.89, HBA 13, HBD 2, PSA 188.82, QED 0.15
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: GCOMMPGHVFCXTO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 4.91, HBA 5, HBD 3, PSA 106.07, QED 0.44
Compound (SMILES): CCC(c1cn(-c2ccccc2C(=O)O)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: HSEWKZPJJSRLCS-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 566.41, ALogP 4.69, HBA 10, HBD 1, PSA 129.95, QED 0.29
Compound (SMILES): C=C(CO)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1
InChIKey: JKPHCDRMSMNXQA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 534.58, ALogP 4.45, HBA 8, HBD 3, PSA 144.73, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc(F)cc4)cc3)sc3c2CCOC3)cc1
InChIKey: HYJNELNEUIMVBO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 13.26 nM (pChEMBL 7.880000114440918)
Descriptors: MW 501.58, ALogP 5.85, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCC(=O)NO)c4)c3)cc2)no1
InChIKey: JWOVLFCCQLMOIW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 519.56, ALogP 4.95, HBA 9, HBD 4, PSA 156.43, QED 0.18
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(F)c(F)c2)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: JKUDOEOLQLFZCF-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease using (Z)-Arg-Leu-Arg-Gly-Gly-4-methyl-coumaryl-7-amide as substrate and varying concentration of enzyme by Lineweaver-burk plot analysis
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 458.51, ALogP 5.85, HBA 2, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): Cn1c(/C=C/C(=O)NO)ccc1/C=C/C(=O)c1cccnc1
InChIKey: VPFTVNFXPPRSLN-CDJQDVQCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 297.31, ALogP 1.83, HBA 5, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(C)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: KRHDSGYGDCCGTG-UXHICEINSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 616.67, ALogP 4.94, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): CN(CC(F)CN)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JQEMQZFYYGZKAY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 291.3, ALogP 0.51, HBA 5, HBD 1, PSA 106.54, QED 0.61
Compound (SMILES): CNC(=O)c1cccc(CN2CCC(Nc3ncc(CO)c(Oc4c(C)cc(-c5ccc(C#N)cc5)cc4C)n3)CC2)c1
InChIKey: MJJUALAWYRVZOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wildtype recombinant HIV-1 Reverse transcriptase incubated for 40 mins by spectrofluorometric analysis
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 576.7, ALogP 5.35, HBA 8, HBD 3, PSA 123.4, QED 0.24
Compound (SMILES): C[C@@H](N(C)Cc1ccc(C#Cc2ccc(F)cc2F)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: PAWURIHEINFAKS-WHLCRQNOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 508.52, ALogP 4.64, HBA 5, HBD 1, PSA 54.18, QED 0.29
Compound (SMILES): CC1(c2ccc3ncc(-c4cccc(N[C@H]5CNC[C@@H]5F)n4)n3c2)CC1
InChIKey: CUCSDZMCHJSJBU-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated for 20 mins followed by 33P-ATP addition measured after 2 hrs by HotSpot kinase assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 351.43, ALogP 3.17, HBA 5, HBD 2, PSA 54.25, QED 0.76
Compound (SMILES): CCC(c1cn(-c2cnn(C)c2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: FHNAXKXDBCUKHE-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 87174 nM (pChEMBL 4.059999942779541)
Descriptors: MW 497.35, ALogP 3.11, HBA 11, HBD 0, PSA 114.13, QED 0.35
Compound (SMILES): CCc1nc(C2CCCCC2)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: MVIVJMQPFONJTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD2 (348 to 464 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 597.73, ALogP 8.57, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): COc1ccc(C(CN(C)C)NC(=O)COc2ccc(-c3cccc4c3OCC4)cc2Cl)cc1
InChIKey: ICNXLHPSHDXQOG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 480.99, ALogP 4.75, HBA 5, HBD 1, PSA 60.03, QED 0.48
Compound (SMILES): COC(=O)c1ccc2c(c1)[Se]N=S2(C)=O
InChIKey: URGJJXCOQDHGPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to recombinant GST-tagged human PPAR-gamma ligand binding domain (E235 to Y505 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant in presence of fluormone pan-PPAR green tracer by TR-FRET assay
Measurement: Ki > 18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 290.2
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(N)=O)C(=O)O)C(=O)O)C(=O)O
InChIKey: JWSHAFWDJFBQGH-YBZVEWMSSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 4084.78
Compound (SMILES): C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)ccc(F)c2OCCOc2ccnc(C(C)C)c2-3)C[C@H]1C
InChIKey: FHWYYHBZKZLEFY-MSOLQXFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 620.63, ALogP 4.77, HBA 9, HBD 0, PSA 102.68, QED 0.3
Compound (SMILES): C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-HXOBKFHXSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human GluN2B receptor extracted from mouse LTK- cell membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 363.5, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CN1C(=O)C(C(=O)Nc2cn(Cc3ccccc3)cn2)CCc2ccc(C#CC3CCOCC3)cc21
InChIKey: PSSHYSPBKNHWOV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1-dependent necroptosis in human U-937 cells
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 482.58, ALogP 3.87, HBA 5, HBD 1, PSA 76.46, QED 0.45