lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@](O)(c1cnc(C(F)(F)F)c(Cl)c1)c1c2cnn(C3CC3)c(=O)c2nn1C
InChIKey: WZIQWAAQDHQYHG-QGZVFWFLSA-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 427.81, ALogP 3.18, HBA 7, HBD 1, PSA 85.83, QED 0.69
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: JXGUINYPHFVCIU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 bromodomain 1 (49 to 170 residues) incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 131.48 nM (pChEMBL 6.880000114440918)
Descriptors: MW 649.75, ALogP 5.1, HBA 10, HBD 2, PSA 144.33, QED 0.23
Compound (SMILES): CCN(CC)CCOc1cc2c(Nc3cc(OC)c(Cl)cc3Cl)ncnc2cc1OC
InChIKey: VBQOSCUKFXLXTK-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 465.38, ALogP 5.42, HBA 7, HBD 1, PSA 68.74, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: BGWAWWSMAUFECF-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of DHX9 in human PBMC assessed as target engagement by measuring circBRIP1 incubated for 24 hrs by Taqman qPCR analysis
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.9, ALogP 4.09, HBA 5, HBD 2, PSA 88.16, QED 0.67
Compound (SMILES): CCc1cc(Nc2cccc(OC)c2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: HMCLHQPRRUMIAD-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.58, ALogP 5.11, HBA 7, HBD 2, PSA 82.62, QED 0.51
Compound (SMILES): CC(F)CN(CCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: CQWHERMCSQBLSZ-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 463.49, ALogP 3.02, HBA 6, HBD 0, PSA 117.9, QED 0.23
Compound (SMILES): COc1cccc2c(N3CCC4(CC3)CC(NS(N)(=O)=O)C4)c(C#N)cnc12
InChIKey: QNOZJDPRQBBPIU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.49, ALogP 1.66, HBA 6, HBD 2, PSA 121.34, QED 0.8
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3ccc(F)c(-c4ccccc4F)c3)n(-c3ccncc3)c2C1
InChIKey: ADUDQDFGPPCSSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.44, ALogP 4.91, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Nc3cccc(F)c3)cc2)c2c(N)noc2n1
InChIKey: NVAUPFIOIPSMRA-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 = 680.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 377.38, ALogP 4.56, HBA 5, HBD 3, PSA 106.07, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4ccccc4CN4Cc5ccccc5C4=O)c3)ccn2)c1
InChIKey: UUGZSDNEBRMKAO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Time-dependent irreversible inhibition of GST-tagged EGFR L858R mutant cytoplasmic domain (669 to 1210 residues) (unknown origin) assessed as apparent inactivation constant (Ki) incubated for 240 mins in presence of ATP by fluorescence based analysis
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 721.84, ALogP 8.15, HBA 8, HBD 4, PSA 141.34, QED 0.07
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1
InChIKey: LSUIVCYGEPLQJQ-RBGFHWGBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human A2AAR extracted from human HeLa cell membrane assessed as inhibition constant incubated for 30 mins by beta scintillation counter analysis
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 409.51, ALogP 2.59, HBA 8, HBD 3, PSA 110.08, QED 0.45
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)c3ccccc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: OHZYCMHZZUSXFC-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 536.41, ALogP 5.41, HBA 4, HBD 2, PSA 95.58, QED 0.34
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NCc2ccccc2)CCNC1
InChIKey: LCXZYDBWNQAEIX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged recombinant full length human HDAC6 (1 to 1215 residues) extracted from baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.58, ALogP 0.71, HBA 8, HBD 4, PSA 139.79, QED 0.31
Compound (SMILES): COc1cc(N(C)CCN(C)C)c2cc1Nc1ncc(F)c(n1)Nc1ccc(cc1P(C)(C)=O)OCCCCC(=O)N2
InChIKey: GFSSNWKIMMHRSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant N-terminal GST-tagged human EGFR T790M/L858R mutant (696 to end residues) extracted from baculovirus infect Sf21 insect cells incubated for 1 hrs by spectrophotometric analysis
Measurement: IC50 = 128.6 nM (pChEMBL 6.889999866485596)
Descriptors: MW 599.65, ALogP 4.86, HBA 10, HBD 3, PSA 120.95, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5ccc(Cl)c(Cl)c5)ncc34)cc2)CC1
InChIKey: IIUIVYVNTLVNQJ-RQNOJGIXSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.55, ALogP 6.37, HBA 7, HBD 2, PSA 69.45, QED 0.28
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)n(C(=S)Nc2c(F)cccc2F)n1
InChIKey: UPNMPXFYMWBVBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human P38alpha incubated for 30 mins in presence of ATP by ADP-GLO reagent based multimode microplate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.45, ALogP 1.77, HBA 8, HBD 4, PSA 140.95, QED 0.46
Compound (SMILES): O=S1(c2ccc(Br)cc2)=N[Se]c2cc(Br)ccc21
InChIKey: RTIZZOFQDRPAJD-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 452.03
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1Cl
InChIKey: HCGYCNIPLCJESJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 538.06, ALogP 5.22, HBA 8, HBD 0, PSA 72.2, QED 0.29
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3ccc(N4CCOCC4)cc3)cc2n1
InChIKey: JQIRUZQOQQQAKQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 439.54, ALogP 5.49, HBA 7, HBD 1, PSA 63.17, QED 0.4
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)OCO5)cc3)sc3c2CCOC3)cc1
InChIKey: MIWBMLKVBRENGX-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 = 914.65 nM (pChEMBL 6.039999961853027)
Descriptors: MW 527.6, ALogP 5.44, HBA 6, HBD 2, PSA 94.09, QED 0.33
Compound (SMILES): CN(c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2)c1)S(C)(=O)=O
InChIKey: UDGNHBROPBDRBF-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 459.55, ALogP 3.14, HBA 5, HBD 2, PSA 112.65, QED 0.56
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC(F)F)n3)cs2)c1
InChIKey: AJBVLGQRLSDFQC-UHFFFAOYSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 471.47, ALogP 1.78, HBA 9, HBD 2, PSA 132.28, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: POERGDGPHIWSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human CA XII assessed as inhibition constant
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 321.36, ALogP 1.99, HBA 4, HBD 3, PSA 110.52, QED 0.8
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: RGYUTSKAIHEQSD-QXUSSCGESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 785.06, ALogP 2.26, HBA 8, HBD 7, PSA 181.39, QED 0.08
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C4COC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NEFAICXZTDZOJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 473.46, ALogP 3.33, HBA 7, HBD 1, PSA 95.5, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc(OC)c1OC
InChIKey: SIOPLBTXYBHEDL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using acetylated-peptide substrate by fluorometric assay
Measurement: IC50 = 242.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 454.52, ALogP 4.76, HBA 7, HBD 2, PSA 99.14, QED 0.23
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: CHTCPNPBIUDKAB-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 120.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 598.62, ALogP 4.27, HBA 11, HBD 1, PSA 158.91, QED 0.13
Compound (SMILES): CCC(C(=O)Nc1ccccc1C)n1cccc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: NMRKTOGTCSDEDK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 3CL protease extracted from Escherichia coli BL21 (DE3) Rosetta cells assessed as dissociation constant
Measurement: Kd = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 434.54, ALogP 5.71, HBA 5, HBD 1, PSA 59.81, QED 0.38
Compound (SMILES): COc1cc(-c2cc(-c3cccc(C#N)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: SLOJDPMAFCYKBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 452.44, ALogP 4.44, HBA 5, HBD 1, PSA 92.24, QED 0.63
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C#N)cc(C#N)c5)ncc34)cc2)CC1
InChIKey: PZIGSEUPSFVHEK-QVYRIUEQSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 546.68, ALogP 4.81, HBA 9, HBD 2, PSA 117.03, QED 0.35
Compound (SMILES): O=c1[nH]c2cc(CCN(CCc3ccccc3)CC3CCC3)ccc2o1
InChIKey: UXJLVFXRHMBDFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 49.24, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1
InChIKey: DWZXYPARIPYQKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET by biochemical kinase binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 502.62, ALogP 5.12, HBA 6, HBD 2, PSA 88.86, QED 0.34
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCCC3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: QPGKZQJWYRRBQF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis stage VI oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 432.34, ALogP 3.82, HBA 5, HBD 0, PSA 55.2, QED 0.63
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc2[nH]ncc2c1
InChIKey: ZAJZOVWWGYBANM-SBUREZEXSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 363.51, ALogP 4.19, HBA 3, HBD 2, PSA 52.15, QED 0.69
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(F)c2)n1
InChIKey: ZYLZBHDYJSCMEP-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 327.36, ALogP 2.58, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2Cl)c(=O)[nH]1
InChIKey: BJAUZBHLYBAGGA-VIFPVBQESA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of N-terminal his6-tagged human MTHFD2 (36 to 350 residues) expressed in Escherichia coli BL21 (DE3) preincubated with NAD+ for 10 mins followed by compound addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 467.83, ALogP 0.28, HBA 8, HBD 8, PSA 242.62, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3c(F)cccc3F)cs2)c1
InChIKey: BWPHSOKRFQZNET-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 408.45, ALogP 4.32, HBA 4, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): C[C@@H](c1ccncc1F)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: UPIKHXKUFJZQJZ-GZMMTYOYSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 303.28, ALogP 1.96, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1cccs1
InChIKey: AAJUGVUHEUDQFW-LRSOKBAUSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.61, ALogP 6.07, HBA 4, HBD 4, PSA 103.09, QED 0.23
Compound (SMILES): CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(OC4CC4)n3)cs2)c1
InChIKey: HADAYYBCRULGHS-UHFFFAOYSA-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.53, ALogP 1.72, HBA 9, HBD 2, PSA 132.28, QED 0.52
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1nnc(C)o1
InChIKey: BIXQNBSJUQXNEO-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild-type human EGFR (669 to 1210 residues) expressed in Sf21 cells using BML-P243 as substrate incubated for 90 mins in presence of ATP by AlphaLISA assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 495.57, ALogP 3.39, HBA 12, HBD 2, PSA 153.61, QED 0.35
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(c4c[nH]c5ccccc45)CC3)cc2N1
InChIKey: OGFKVEAPWCKDKO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 375.43, ALogP 3.52, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): O=c1c(OCc2ccc(F)nc2)coc2ccccc12
InChIKey: JOJKTGLDLVOFEB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B incubated for 30 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.25, ALogP 2.91, HBA 4, HBD 0, PSA 52.33, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: OKBVGXVXWAACKD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 972.2, ALogP 5.98, HBA 14, HBD 2, PSA 184.68, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)c1ccc(Cl)s1
InChIKey: JLCNNUYXZWOJIW-ZZXKWVIFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 16150 nM (pChEMBL 4.789999961853027)
Descriptors: MW 327.63, ALogP 5.06, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=S)N2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)c1
InChIKey: GWELAZXIMBCEQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 545.62, ALogP 2.34, HBA 7, HBD 3, PSA 137.97, QED 0.41
Compound (SMILES): COc1cccc2c(N[C@H]3CC[C@@H](NS(N)(=O)=O)CC3)ncnc12
InChIKey: GYCXJZXYEGYLBQ-PHIMTYICSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 in human MDA-MB-231 cells using p-NPh-5TMP as substrate at pH 9.5 measured after 60 mins
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 351.43, ALogP 1.15, HBA 6, HBD 3, PSA 119.23, QED 0.74
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: QFYQTAXQJULRHY-DAQNBYSMSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 473.58, ALogP 1.89, HBA 9, HBD 4, PSA 125.35, QED 0.35
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)c1ccoc1
InChIKey: HHICSWRYIIPUMK-GEWRUKCFSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of human GRK6 expressed in Sf9 cells using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.54, ALogP 5.6, HBA 4, HBD 4, PSA 116.23, QED 0.25
Compound (SMILES): CN(c1ccccc1C(=O)Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: GYFJJGMNZSAIFC-UHFFFAOYSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Inhibition of C-terminal FLAG-tagged human ASBT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]TC transport preincubated for 5 mins followed by [3H]TC addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.33, ALogP 4.98, HBA 5, HBD 1, PSA 109.62, QED 0.4
Compound (SMILES): COc1ccc2nc(Nc3ccc(N4CCNCC4)cc3)cc(C(F)(F)F)c2c1
InChIKey: YPRJUJICYVOQCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: Inhibition of N-terminal GST-tagged full-length human SGK2 (1 to 367 residues) extracted from Sf21 cells preincubated for 10 mins followed by substrate/ATP addition measured after 50 mins by fluorescence based analysis
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 402.42, ALogP 4.42, HBA 5, HBD 2, PSA 49.42, QED 0.68
Compound (SMILES): O=C(NCC1CC1)c1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: XHIVGVSDALQRSS-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 533.46, ALogP 7.91, HBA 4, HBD 1, PSA 64.36, QED 0.24
Compound (SMILES): COc1cc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: NIMFBOPRPSABMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 431.42, ALogP 3.3, HBA 6, HBD 1, PSA 86.27, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1OC
InChIKey: ROMVMRGCUBWNOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: FZTODPPHGNNGPG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human estrogen receptor alpha incubated for 1 hr by Fluormone ES2 Green based TR-FRET assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 425.3, ALogP 5.97, HBA 4, HBD 2, PSA 57.53, QED 0.4
Compound (SMILES): C#CCNC(=O)c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: XWLZENFWROQCFQ-UHFFFAOYSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 extracted from PLB-985 cell membrane incubated for 1 hr in presence of NADPH by MCLA based UV-vis spectrophotometer analysis
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 441.48, ALogP 2.93, HBA 9, HBD 1, PSA 111.62, QED 0.32
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): CN1CCOc2ccc3ncn(c3c2)-c2ccc3cccc(c3n2)N2CCC1CC2
InChIKey: FGVASGSSXFGROS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.5, ALogP 3.87, HBA 6, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): CC[C@@](C)(N)c1ccnc(Nc2cc3cc(-c4cnnn4C)nc(N)c3cn2)c1
InChIKey: DDYHLDIRRCTDLO-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 389.47, ALogP 2.73, HBA 9, HBD 3, PSA 133.45, QED 0.47
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@H]1CC(=O)N(C[C@H]2CCCNC2)C1
InChIKey: RBZIYGFPUJDENM-LPHOPBHVSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 479.97, ALogP 3.84, HBA 6, HBD 2, PSA 100.36, QED 0.56
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Nc1ncnc(Nc2ccc(C#N)cc2)n1
InChIKey: NAJHCIGIUHEHOH-ONEGZZNKSA-N
Target: Reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9WKE8
Assay: Inhibition of HIV-1 Reverse transcriptase K103N/Y181C double mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 367.42, ALogP 4.38, HBA 7, HBD 2, PSA 110.31, QED 0.64
Compound (SMILES): O=c1c(NCCc2ccccc2F)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: RHWQBVCFJPILOQ-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 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](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(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)O)C(=O)O)C(=O)O
InChIKey: LCTPQXNPTONRMX-RJDROYLVSA-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 4319.11
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LXVGNNPOKSWREL-UHFFFAOYSA-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 recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 405.93, ALogP 4.68, HBA 4, HBD 1, PSA 46.92, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1O
InChIKey: UXWSXGQOGZDUKX-YDZHTSKRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.48, ALogP 4.42, HBA 5, HBD 3, PSA 78.77, QED 0.2
Compound (SMILES): O=C(c1cnc(N2CCCC(CO)C2)s1)N1CCC2(CCOCC2)C1
InChIKey: GCYDWOAIOQKKAX-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 181.5 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.5, ALogP 1.99, HBA 6, HBD 1, PSA 65.9, QED 0.89
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NO)cc3C2=O)cc1
InChIKey: SEVUKGHVNCTVJB-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1cc(C(=O)O)c(C)o1)CO2
InChIKey: MMBIMPICMSSTDW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.36, ALogP 2.78, HBA 5, HBD 2, PSA 98, QED 0.82
Compound (SMILES): O=C(Nc1cccc(-c2nc(-c3ccccc3Br)cs2)c1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: PVPNTAJEKDQUGE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 616.99, ALogP 6.93, HBA 5, HBD 1, PSA 79.37, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N\c2c(C)nn(CCO)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: AESZHYKARDHANE-XAWHEUTOSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human HeLa cells at 20 uM incubated for 2 hrs in presence 365 nm of light illumination by DAPI staining based assay
Measurement: IC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 541.05, ALogP 4.44, HBA 8, HBD 3, PSA 130.2, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: NSBHYRAGBOCPEF-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 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.42, ALogP 4.73, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cc2)cc1
InChIKey: GJHMPHJGIJXMOS-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 500.51, ALogP 3.1, HBA 6, HBD 4, PSA 151.06, QED 0.41
Compound (SMILES): S=C1Cc2cc(Br)c(Br)cc2N1
InChIKey: SPJYLBHTJIUJFV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain in cells by Western blotting analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 307.01, ALogP 3.51, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccc3nc(C)[nH]c3c2)c1
InChIKey: MHYUIFKZBXVKNH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 401.47, ALogP 3.02, HBA 6, HBD 1, PSA 82.94, QED 0.57
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1C1CCOCC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QEZFFSFUZGJEKZ-SQHAQQRYSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.64, ALogP 4.71, HBA 6, HBD 2, PSA 83.92, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1Br
InChIKey: OMKNKFWXAQWHAV-DUXPYHPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 3741 nM (pChEMBL 5.429999828338623)
Descriptors: MW 506.97, ALogP 5.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CC1(C)c2cc(C3CCNCC3)ccc2-n2c1nc(=O)c1c(Cl)cccc12
InChIKey: NJWBWYATROZGEA-UHFFFAOYSA-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 379.89, ALogP 4.15, HBA 4, HBD 1, PSA 46.92, QED 0.69
Compound (SMILES): CCc1cc(C(=O)Nc2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: ZZPZFTYKTXTRQK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.41, ALogP 2.87, HBA 5, HBD 3, PSA 96.25, QED 0.46
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5ccc(F)cc5)cc5ncccc45)cn2)C3)cn1
InChIKey: CFHABLKFJNJWPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804L mutant (unknown origin) by FRET-based ZLyte kinase assay
Measurement: IC50 = 517.4 nM (pChEMBL 6.289999961853027)
Descriptors: MW 518.6, ALogP 5.36, HBA 7, HBD 0, PSA 67.27, QED 0.3
Compound (SMILES): COc1nc(-c2cc(-c3cnn(C4CCOCC4)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2
InChIKey: BHROZSQGXIATPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0K1
Assay: Inhibition of recombinant full length human SIK2 assessed as luminescence signal using AMARAtide/ATP as substrate measured after 120 mins by microplate reader
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 502.5, ALogP 3.51, HBA 8, HBD 1, PSA 108.39, QED 0.57
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2C(C)C)cc1
InChIKey: FDFFSLHGOWSSAJ-WSFBOZKASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 747.05, ALogP 2.95, HBA 7, HBD 6, PSA 152.71, QED 0.11
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(C(=O)c3cccc(C(F)(F)F)c3)nc2c1
InChIKey: OQMDVATUOBOFAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.31, ALogP 3.19, HBA 5, HBD 1, PSA 81.28, QED 0.71
Compound (SMILES): O=C(c1cnc(N2CC3CC3C2)s1)N1CCC2(CCOCC2)C1
InChIKey: CBYAMGSFYPLGIE-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 333.46, ALogP 2.24, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCOC(c2ccncc2)C1
InChIKey: NOCQEYKLMCWZER-KBOKOGPMSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to STAT5A (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 664.67, ALogP 4.26, HBA 7, HBD 3, PSA 149.37, QED 0.32
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(N)c(-c3ccc(F)c4[nH]ncc34)c2n1
InChIKey: ORXYKKVHDBWZBV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to NanoLuc-fused PKMYT1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 323.33, ALogP 2.8, HBA 4, HBD 3, PSA 100.45, QED 0.5
Compound (SMILES): CSc1ccccc1[C@H]1CCCN1C(=O)CN1C(=O)CN(Cc2cc(F)c(N)c(F)c2)C1=O
InChIKey: WUJAVSDJEVLTQD-GOSISDBHSA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.53, ALogP 3.4, HBA 5, HBD 1, PSA 86.95, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cnc(Cl)nc1N(Cc1ccc(-c2cccc3ccoc23)s1)C1CCS(=O)(=O)C1
InChIKey: VNLFQSGMTIJISQ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe04-nitroanilide as peptide substrate preincubated for 14 hrs followed by substrate addition and measured immediately by chymotrypsin-coupled PPIase assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 504.98, ALogP 4.71, HBA 9, HBD 0, PSA 119.44, QED 0.21
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: NNFUTNUMVYGNEJ-OWOJBTEDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 = 14960 nM (pChEMBL 4.829999923706055)
Descriptors: MW 492.95, ALogP 4.99, HBA 4, HBD 3, PSA 77.76, QED 0.32
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: YWLODHBZGDDQGE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) by fluorescence based assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 597.09, ALogP 4.06, HBA 7, HBD 5, PSA 140.03, QED 0.11
Compound (SMILES): c1nc(Nc2ccc3scnc3c2)c2ccc(-c3cn[nH]c3)cc2n1
InChIKey: VBZYENJXZKBFAD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of N-terminal GST-tagged recombinant human RIPK3 (1 to 316 residues) extracted from Sf9 cells preincubated for 10 mins followed by ATP addition and measured after 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 344.4, ALogP 4.37, HBA 6, HBD 2, PSA 79.38, QED 0.51
Compound (SMILES): O=C(O)CCCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: SXSQQOUZHHOJNR-IRJFHVNHSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 555.53, ALogP 5.22, HBA 5, HBD 4, PSA 125.99, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\Sc3cc(C(=O)NO)ccc3C2=O)cc1
InChIKey: DQQBOQPTLZTKGT-NVNXTCNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under 420 nm illumination by fluorogenic assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): Cc1n[nH]c(C2CC2)c1-c1ccnc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: AKQISRWRISBZLD-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.54, ALogP 4.38, HBA 6, HBD 2, PSA 90.04, QED 0.62
Compound (SMILES): C[C@](Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-RUZDIDTESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: CLQKCUYJXGDWHV-ZWGRPSGYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 786.13, ALogP 3.5, HBA 6, HBD 8, PSA 193.6, QED 0.05
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](NC(=S)Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: HQZOQMMIERFHPE-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 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 715.58, ALogP 3.94, HBA 12, HBD 2, PSA 164.27, QED 0.19
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(C3CCc4nccn43)nc(N)c2cn1
InChIKey: PGCMMHIBMGQQPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of MASTL in human MDA-MB-231 cells assessed as reduction in ENSA phosphorylation incubated for 1 hr by sandwich ELISA
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.43, ALogP 2.73, HBA 8, HBD 2, PSA 99.47, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OOJQSEDEYIWOMT-ICWWGQDMSA-O
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1485.82