lovingscience/chembl-v37-raw-activities huggingface dataset:
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)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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: SZEHPSRFTNNNPT-NACVMQKFSA-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 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 4400.23
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c(F)c1
InChIKey: JAIJIRYGQKWPIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 34760 nM (pChEMBL 4.460000038146973)
Descriptors: MW 480.95, ALogP 5.58, HBA 5, HBD 0, PSA 45.4, QED 0.36
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1-c1ccccn1
InChIKey: ICQROMFUDCCYFH-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 = 565 nM (pChEMBL 6.25)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): C[C@@](Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-VWLOTQADSA-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 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCc3ccncc3)c2)c1)Nc1cccc2ccccc12
InChIKey: HCHHUHRMNIFMLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 434.5, ALogP 5.68, HBA 5, HBD 3, PSA 83.87, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NCCSSCCNC(=O)c3ccc(CN(CC(=O)NCc4ccccc4)C(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIKey: WVIZOZGJCZMDSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1007.3
Compound (SMILES): CNC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: AFURUYNONHIZCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 2.82, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]4=C(/C=C/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5c4ccc4ccccc54)cc3)cc2)c1
InChIKey: OQZONRANHSJFGM-SMWREMLRSA-O
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Competitive binding affinity to human Integrin alpha5beta1 incubated for 1 hrs in presence of fibronectin by ELISA based spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1215.57
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-CQSZACIVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): Cc1csc(NC(=O)c2nc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: TZMBXBIYTNDDCK-SECBINFHSA-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 with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 362.44, ALogP 2.88, HBA 8, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DFBHQDYPAZGERP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=c1nc2n(c3nccc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: XFXQBESWUGMRRU-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.52, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(cc5ccccc35)CCCC4)cc2c1
InChIKey: STXASRHDDYKCPI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 440.63, ALogP 7.62, HBA 3, HBD 2, PSA 37.2, QED 0.24
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: FMKWSOBNIXEDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: AMBKREJFNJKWJN-LPYMAVHISA-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 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 401.45, ALogP 4.62, HBA 5, HBD 2, PSA 92.45, QED 0.17
Compound (SMILES): COc1cccc2c(N3CCC4(CC(NS(N)(=O)=O)C4)C3)c(C#N)cnc12
InChIKey: NIVCQONGFMWLBT-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 = 6.78 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.46, ALogP 1.27, HBA 6, HBD 2, PSA 121.34, QED 0.81
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: CAHNJGWWOFKKNE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.42, ALogP 4.53, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: KQZJAHRSHUKVFD-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2C NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5=CC(C)(C)N(O)C5(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NNXDUJWZSRGRPA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 639.81, ALogP 4.44, HBA 12, HBD 3, PSA 127.81, QED 0.23
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIKey: SZZMGLSADKOJKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in phosphorylation of RNA polymerase II at Ser2 residue incubated for 4 hrs by immunoblotting analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.53, ALogP 2.7, HBA 6, HBD 3, PSA 127.07, QED 0.56
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3)cn2c1
InChIKey: HGZUOOGTXIMOKU-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 520.37, ALogP 7.12, HBA 6, HBD 1, PSA 89.86, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)C(N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: JMOPVUWZIKIAGH-ZFPMURIJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3/beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 1817 nM (pChEMBL 5.739999771118164)
Descriptors: MW 1686.98
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VFTSCNCLOMJSAN-SDZAZHTGSA-N
Target: Apoptosis-associated speck-like protein containing a CARD (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULZ3
Assay: Binding affinity to Alexa647-labeled ASC (unknown origin) assessed as equilibrium dissociation constant incubated for 30 mins by MST analysis
Measurement: Kd ~ 149 nM (pChEMBL 6.827000141143799)
Descriptors: MW 1211.48
Compound (SMILES): COc1ccc2ccccc2c1/C=C/[N+](=O)[O-]
InChIKey: WZPDPCQRXRVFIK-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of RXRalpha (unknown origin) by measuring effective concentration
Measurement: EC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 229.24, ALogP 3.1, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): O=C(NCc1ccc(F)cn1)c1cc(Oc2cccnc2)c2sccc2n1
InChIKey: BXURFPFFOHYTCS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of M1 muscarinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.4, ALogP 3.95, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): Cn1ccc(NC(=O)c2ccnc(C#N)n2)n1
InChIKey: OLPWVBCYBFYZMZ-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 228.22, ALogP 0.33, HBA 6, HBD 1, PSA 96.49, QED 0.8
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCC2CCCC2)n1
InChIKey: HWBMTZPKNYXRTI-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.86
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C
InChIKey: WGYVUJUPXLVUMT-MTTWPCKRSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of AKR1B1 (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 424.58, ALogP 2.57, HBA 5, HBD 5, PSA 118.22, QED 0.46
Compound (SMILES): [2H]c1nccc(-n2c(-c3cc(Oc4nc(F)ccc4F)ccc3F)nc3c2CN(C(=O)C=C)C3)n1
InChIKey: MMOYRTXNKSHSMZ-UQBWLURTSA-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 464.41, ALogP 3.96, HBA 7, HBD 0, PSA 86.03, QED 0.33
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(c5cccc6c5C(C)(C)c5nc(=O)c7c(Cl)cccc7n5-6)CC4)CC3)no2)C(C)C)cc1
InChIKey: VXLNSYNTGQHOOZ-FDPDJWOESA-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 957.64, ALogP 8.77, HBA 12, HBD 2, PSA 149.93, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc3cc(OCCCCCCC(=O)NO)ccc3n2)cc1
InChIKey: BBLDJCYQNLIDLW-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 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 394.47, ALogP 4.75, HBA 5, HBD 2, PSA 80.68, QED 0.29
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2nc3c(Cl)cccc3o2)c1
InChIKey: GDMUTBOGZHACKK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 422.88, ALogP 3.63, HBA 7, HBD 0, PSA 80.29, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)c1ccccc1
InChIKey: RPEKZNFEGZQHQR-HNNXBMFYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 651.26, ALogP 4.28, HBA 5, HBD 3, PSA 95.86, QED 0.32
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: QDXNYGSWAQBAPH-RUDCESOPSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL in human THP-1 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 987.16, ALogP 8.29, HBA 12, HBD 3, PSA 189.07, QED 0.07
Compound (SMILES): Clc1ccc(Nc2ncnc3cc(-c4ccc(N5CCOCC5)nc4)ccc23)cc1
InChIKey: YONLUSNVNDRPLT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.9, ALogP 4.93, HBA 6, HBD 1, PSA 63.17, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2csc(Nc3ccc(-c4nnn[nH]4)c(C(F)(F)F)c3)n2)cc1
InChIKey: XRTGJSGDXKCTEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.38, ALogP 5.77, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): CN1CCC(c2cnc(Nc3nccs3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: UJVQGQWQALEDJT-SHTZXODSSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 388.54, ALogP 3.2, HBA 8, HBD 3, PSA 86.2, QED 0.72
Compound (SMILES): Cc1ccccc1Nc1ncnc2cc(-c3ccc(N4CCOCC4)nc3)ccc12
InChIKey: LDGQLJMBSLBUJZ-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 397.48, ALogP 4.58, HBA 6, HBD 1, PSA 63.17, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5c(c4)OCCO5)cc3)sc3c2CCOC3)cc1
InChIKey: NMASZTDQQZIBBZ-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 = 958.5 nM (pChEMBL 6.019999980926514)
Descriptors: MW 541.63, ALogP 5.48, HBA 6, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCC(=O)NO)c4)c3)cc2)on1
InChIKey: KVUGRPYRUAMKKO-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 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 561.64, ALogP 6.12, HBA 9, HBD 4, PSA 156.43, QED 0.09
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc(N3C(=O)CC(=O)Nc4c3ccc3ccccc43)cc2)c(Cl)c1
InChIKey: GIHBWYCRYPLRJM-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 516.97, ALogP 5.17, HBA 5, HBD 2, PSA 119.37, QED 0.36
Compound (SMILES): O=C1COc2ccc(C(=O)N3CCC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)cc2N1
InChIKey: DQYXNQGOOJSPBE-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 = 0.6457 nM (pChEMBL 9.1899995803833)
Descriptors: MW 462.5, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): Cc1ccccc1C(=O)/C=C/c1cc(O)c(O)c(Br)c1Br
InChIKey: RWICYWTZYJQJSX-VOTSOKGWSA-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 = 9397 nM (pChEMBL 5.03000020980835)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(F)c(OC(C)C)c1
InChIKey: JDWVWZPOMGWHAU-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 oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 447.51, ALogP 3.93, HBA 6, HBD 0, PSA 64.43, QED 0.59
Compound (SMILES): O=C(Oc1cccccc1=O)c1ccc([N+](=O)[O-])cc1
InChIKey: FYMMOYJRZNRRAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43900 nM (pChEMBL 4.360000133514404)
Descriptors: MW 271.23, ALogP 2.17, HBA 5, HBD 0, PSA 86.51, QED 0.48
Compound (SMILES): CCOc1ccc(/C=C2/C(=O)N(c3ccc(Cl)cc3)N=C2C)cc1
InChIKey: UIKKXSCDOUHLKV-LDADJPATSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 340.81, ALogP 4.54, HBA 3, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): C[C@H]1CN(c2nc3ccc(F)cc3s2)CCCN1C(=O)c1ccccc1-n1nccn1
InChIKey: JWSMQQVFMRDECW-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 436.52, ALogP 3.76, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2cncnc2N)cc1
InChIKey: YSACAGZKZBROEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P51686
Assay: Binding affinity to CCR9 (unknown origin) expressed in HEK293T cells harbouring Nlu tagged CCR9 assessed as inhibition constant
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.93, ALogP 4.48, HBA 5, HBD 2, PSA 97.97, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncc2F)c(OC)c1
InChIKey: GVLDBKZFJBPZBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 703.75, ALogP 5.97, HBA 9, HBD 2, PSA 125.57, QED 0.18
Compound (SMILES): N#Cc1cccc(Nc2ncc(C3CCNCC3)c(N[C@H]3CC[C@H](O)CC3)n2)c1
InChIKey: PGGSHDNDWJUNHE-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.51, ALogP 3.27, HBA 7, HBD 4, PSA 105.89, QED 0.62
Compound (SMILES): CC#CCn1cc(N(CC(C)C)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1
InChIKey: FGTORPPXJZPWPP-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.57, ALogP 2.95, HBA 7, HBD 2, PSA 113.14, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1
InChIKey: YCROFLYCQNLCLD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 379.44, ALogP 3.37, HBA 5, HBD 2, PSA 91.92, QED 0.39
Compound (SMILES): N#C[Se]CCCCc1ccn2c(=O)cc(CNCc3ccc(-c4ccccc4)cc3)nc2c1O
InChIKey: OKENXQUNHADDHI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Covalent inhibition of Botulinum neurotoxins A light chain assessed as inhibition constant using SNAPtideflP6 at 37 degC measured after 8 hrs by SNAPtide assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 517.49
Compound (SMILES): CC[C@@H](O)C(C[C@H](C)NC)(c1ccccc1)c1ccccc1
InChIKey: KYHAUJGXNUJCTC-QFBILLFUSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1/GluN2B receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 297.44, ALogP 3.74, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(Cl)c3)ncc2C2CCN(CC3CCC(F)(F)CC3)CC2)CC1
InChIKey: YIICAVNGTCGDIA-HCGLCNNCSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 534.1, ALogP 6.59, HBA 6, HBD 3, PSA 73.31, QED 0.37
Compound (SMILES): CC1(C)CC(=O)c2cnc(Nc3cccc(Cl)c3)nc2C1
InChIKey: VBMKLAYJENOZNV-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.78, ALogP 4.03, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): COc1cc(Nc2ncc3c(n2)CCCC3=O)cc(OC)c1OC
InChIKey: HAQRBKKQJDSFIT-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 329.36, ALogP 2.77, HBA 7, HBD 1, PSA 82.57, QED 0.9
Compound (SMILES): CS(=O)(=O)Nc1cc(Br)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: CRZCPLLHCKLNCT-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.36, ALogP 4.2, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: AMANEURBVWXYRE-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 386.56, ALogP 3.95, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Cn1ccc(-c2cnc(N)c(C(=O)N[C@H]3CCC[C@@H]3OCc3ccc(-c4ccc(C(C)(C)N5CCN(CCO)CC5)cc4)cc3)c2)cc1=O
InChIKey: NKEIEWGQERELOS-PXLJZGITSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of N-terminal His-tagged recombinant human Axl (473 to end residues) expressed in baculovirus-infected Sf9 cells using biotin-labeled TK and ATP as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 664.85, ALogP 4.41, HBA 9, HBD 3, PSA 125.95, QED 0.22
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(OCCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: MALAUNPIQXEERD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492.54, ALogP 2.34, HBA 11, HBD 3, PSA 157.45, QED 0.32
Compound (SMILES): Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)n3nccc23)c(O)c1
InChIKey: PMVIKBFSYODWBU-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.42, ALogP 2.31, HBA 7, HBD 2, PSA 78.58, QED 0.76
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cccc(C(F)(F)F)c3)ncc2C2CCN(Cc3ccc(F)cc3)CC2)CC1
InChIKey: CHHXCAYSBZWPBV-ALOJWSFFSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.61, ALogP 6.47, HBA 6, HBD 3, PSA 73.31, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: PVVOHMUKMHUBPH-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 575.67, ALogP 6.51, HBA 9, HBD 4, PSA 156.43, QED 0.08
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccccc3)cc12
InChIKey: BUXYPRRXXJARLJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 (1 to 1215 end residues) expressed in Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 276.3, ALogP 2.69, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): Cn1cnc(CCN(CCc2ccc3nc[nH]c3c2)CC2CCC2)c1
InChIKey: QALWSYBPYYXNFE-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.47, ALogP 3.18, HBA 4, HBD 1, PSA 49.74, QED 0.69
Compound (SMILES): CC(C)CNC1c2ccccc2C=Cc2ccccc21.Cl
InChIKey: HPEDQKJCUZRXMG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at human GluN1/GluN2B receptor expressed in HEK293 cells assessed as inhibition of L-glutamate induced response at -60 mV membrane potential by patch clamp electrophysiology analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 263.38, ALogP 4.51, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIKey: SSYHIKZQNQIBHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 392.44, ALogP 3.24, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(CC)c2)n1
InChIKey: USEHVTMFFOSIPN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.48, ALogP 3.22, HBA 5, HBD 2, PSA 91.92, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: DYXGPTIHGMJZIE-QHCPKHFHSA-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 = 330.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 621.62, ALogP 5.38, HBA 9, HBD 1, PSA 115.77, QED 0.21
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3ccn(C)c3n2)n1
InChIKey: LITISNAVSCWKHI-LLVKDONJSA-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 with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 358.42, ALogP 2.76, HBA 7, HBD 1, PSA 78.27, QED 0.78
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCNC1CCN2CC1
InChIKey: GELMWGJAPVEBAP-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 385.47, ALogP 3.52, HBA 6, HBD 1, PSA 55.21, QED 0.5
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc4ccccc4c3)[nH]2)cc1
InChIKey: AJPMPQDOOHLTNN-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.51, ALogP 3.8, HBA 4, HBD 4, PSA 98.91, QED 0.25
Compound (SMILES): c1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)cc1
InChIKey: XKHKWXZJTYCOJC-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 76.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 414.54, ALogP 5.07, HBA 5, HBD 2, PSA 75.18, QED 0.35
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(F)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: REMDRJNMMHJCTM-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 oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 468.32, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): COc1ccccc1Cc1ccc(CO[C@H]2C=C[C@@]34CCN(C)Cc5ccc(OC)c(c53)O[C@H]4C2)nc1
InChIKey: YQWGVRQOBGYNKV-HOMRVSDPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 498.62, ALogP 5.07, HBA 6, HBD 0, PSA 53.05, QED 0.42
Compound (SMILES): O=C(Cn1nc(C(=O)Nc2cccnc2)c2ccccc21)Nc1ccc(Cl)cc1
InChIKey: UFBJGQYTURJBIM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780 ADR cells assessed as increase in calcein-AM fluorescence intensity using calcein-AM as tracer preincubated for 30 mins followed by calcein-AM addition and measured within 30 mins at 30s intervals by fluorescence based analysis
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 405.85, ALogP 3.98, HBA 5, HBD 2, PSA 88.91, QED 0.53
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccnc4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: AQOSWPKKKRPOKL-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.52, ALogP 4.39, HBA 6, HBD 2, PSA 88.07, QED 0.38
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: JZFHNGFCCHWDBY-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cn3cnc(Cl)c3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: VVVTWEQEJVIGDC-YTJKGUGLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.07, ALogP 5.77, HBA 4, HBD 1, PSA 67.23, QED 0.41
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)N3CC(C)(C(=O)O)C3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZAKGRNKSKLKAMD-DEOSSOPVSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 52.14 nM (pChEMBL 7.28000020980835)
Descriptors: MW 679.75, ALogP 3.52, HBA 12, HBD 1, PSA 158.57, QED 0.28
Compound (SMILES): COCCNC(=O)CN1CCN(CCn2c(CCc3ccc(OCCCN(C)C)cc3)nc3cc(-c4c(C)noc4C)ccc32)CC1
InChIKey: ZLYGYWHWWJLPIA-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 645.85, ALogP 3.8, HBA 10, HBD 1, PSA 101.13, QED 0.17
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: AYSWYYVHZIMRJX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 973.14, ALogP 3.53, HBA 15, HBD 3, PSA 213.78, QED 0.06
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)s2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: VYOIDIQQRGDUJQ-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of recombinant N-terminal GST-tagged human PDE11A4 (1 to 943 residues) expressed in Sf9 cells using cGMP and cAMP as substrates by Ba(OH)2 precipitation method
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 401.5, ALogP 4.44, HBA 8, HBD 0, PSA 74.31, QED 0.45
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3\C=C/C(=[N+](\CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)NCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc5ccccc5)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc5c[nH]cn5)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNS(=O)(=O)c5cccc(CN(CC)c6ccc(/C(=C7/C=C/C(=[N+](\CC)Cc8cccc(S(=O)(=O)[O-])c8)C=C7C)c7ccc(Nc8ccc(OCC)cc8)cc7)c(C)c6)c5)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)c4)cc3C)cc2)cc1
InChIKey: VQNXQNUYPFGVMF-JTTRFMPFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at GLP-1R (unknown origin) expressed in HEK293 cells co-expressing CRE-Luc assessed as increase in intracellular cAMP accumulation in presence of 2% HSA by luciferase based assay
Measurement: EC50 = 0.01201 nM (pChEMBL 10.920000076293945)
Descriptors: MW 6015.09
Compound (SMILES): O=C(O)c1sc2cc(F)ccc2c1-c1ccccc1
InChIKey: ZMFAZYNYRFQNIS-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 272.3, ALogP 4.41, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4ccccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: PBGNQIMKKZKQNT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 430.42, ALogP 3.7, HBA 6, HBD 0, PSA 76.8, QED 0.46
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CCC(C)(F)C3)c(=O)c2c1-c1cccc(Br)c1
InChIKey: WTDANRVGPXCEER-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 oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 464.36, ALogP 4.16, HBA 5, HBD 0, PSA 55.2, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)C(=O)NO)c2c1
InChIKey: FWMHPFUHIHGTCK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.42, ALogP 2, HBA 4, HBD 4, PSA 103.45, QED 0.33
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-YJAWPHGISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTPN1 (unknown origin) assessed as equilibrium dissociation constant (Kd) by Bio-Layer Interferometric analysis
Measurement: Kd = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1685.05
Compound (SMILES): Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1
InChIKey: ROBBBICPCFFJRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 108.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.96, ALogP 4.02, HBA 9, HBD 3, PSA 122.8, QED 0.34
Compound (SMILES): C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C#N)CC5)c34)c(F)c2)OC1
InChIKey: LFNVMPBXUKJXQQ-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human Jurkat E6.1 cells expressing FLAG-tagged human SLP76 assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody and anti-IgG crosslinking antibody by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 453.45, ALogP 3.99, HBA 7, HBD 3, PSA 115.55, QED 0.54
Compound (SMILES): CC(C)Oc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1-c1cn(C2CCN(C)CC2)nc1OC(F)F
InChIKey: VAKBGQIMILIXPA-UHFFFAOYSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 629.69, ALogP 4.34, HBA 13, HBD 1, PSA 142.18, QED 0.25
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey: XNMVNQQXJGGRPU-FQEVSTJZSA-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 = 10.39 nM (pChEMBL 7.980000019073486)
Descriptors: MW 599.6, ALogP 3.66, HBA 12, HBD 1, PSA 171.8, QED 0.14
Compound (SMILES): CN1CCC[C@H](N(C)C(=O)N[C@@H]2COCC2(F)F)c2ccncc21
InChIKey: LEJPJTQLORHPGJ-GXTWGEPZSA-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 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.37, ALogP 2.03, HBA 4, HBD 1, PSA 57.7, QED 0.89