lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: QHMMZOKWGDLZLQ-DSITVLBTSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.59, ALogP 4.5, HBA 5, HBD 2, PSA 74.69, QED 0.5
Compound (SMILES): COc1cc(-c2cn(Cc3ccc(N4CCC[C@@H](NCC5CCC5)C4)nn3)nn2)c2cn[nH]c2c1
InChIKey: DGRDPOMPMQRQQA-GOSISDBHSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q86U44
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.59, ALogP 3.03, HBA 9, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCCC4)cc3OC)n2)c2ccccc21
InChIKey: YEYZMECVCUTQCY-BMSJAHLVSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant LSD1 (123 to 852 residues)(unknown origin)/CoREST (305 to 482 residues)(unknown origin) extracted from Escherichia coli using H3K4me2 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by HRP/Amplex Red based fluorescence assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 468.56, ALogP 5.11, HBA 7, HBD 2, PSA 84.31, QED 0.37
Compound (SMILES): Cc1cc(N2CCOCC2)nc(OC(C)C)c1C(=O)NCc1ccc(F)cc1
InChIKey: RSBPQPXYVIMAQD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43526
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 387.46, ALogP 3.08, HBA 5, HBD 1, PSA 63.69, QED 0.83
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): O=C(O)[C@H](c1ccccc1C1CC1)N1CC[C@@H](Oc2ccc(Cc3ccc4c(n3)NCCC4)cc2)C1
InChIKey: DFEATOKBHYBXBK-NAKRPHOHSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of fluorescein labeled GRGDLGRL from human Integrin alphaVbeta8 preincubated for 15 mins followed by fluorescein labeled GRGDLGRL addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.61, ALogP 5.19, HBA 5, HBD 2, PSA 74.69, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NCCO)CC3)nc2n1C1CCCC1
InChIKey: NGUCWQFIGVJAIF-QAQDUYKDSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 414.55, ALogP 2.55, HBA 7, HBD 3, PSA 95.31, QED 0.64
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-HUCYYKTBSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CC1(C)CC[C@@H](c2ccc(F)cc2[C@@H](C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)NCCC4)C2)OC1
InChIKey: ZWIIQUQRJMVXAG-KGPYPHOUSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 539.69, ALogP 5.7, HBA 6, HBD 2, PSA 83.92, QED 0.38
Compound (SMILES): COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCN(c2nc(CCCCC(=O)NCCCCCCCCCCNc3ccc(C4CCC(=O)NC4=O)cc3)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIKey: XLOAJKNCMBTHGH-VKPZIYMTSA-N
Target: Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q16204
Assay: Inhibition of CCDC6-RET fusion protein in human LC2 cells assessed as inhibition of phospho-RET level measured after 30 mins
Measurement: IC50 = 554.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 962.19, ALogP 7.42, HBA 14, HBD 6, PSA 226.07, QED 0.02
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: ZPXQRKURXLSOCR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 929.04, ALogP 4.53, HBA 17, HBD 2, PSA 210.01, QED 0.05
Compound (SMILES): Cc1cnc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1Nc1nccs1
InChIKey: PONORFHPBSAAPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.56, ALogP 3.9, HBA 8, HBD 2, PSA 100.11, QED 0.61
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc(C4CC4)cs3)n2)cc1
InChIKey: BHKPPRCRPBZEIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 406.47, ALogP 3.08, HBA 8, HBD 3, PSA 122.89, QED 0.57
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: YPYPFDBBGBUQEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 456.53, ALogP 4.18, HBA 8, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): CC(C)c1csc(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)n1
InChIKey: AYBOYECTRQBOIY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by Kinase-Glo assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 390.49, ALogP 3.19, HBA 8, HBD 3, PSA 122.89, QED 0.59
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: ZPXQRKURXLSOCR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 929.04, ALogP 4.53, HBA 17, HBD 2, PSA 210.01, QED 0.05
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)c1ccccc12
InChIKey: NEKFXAHRSUWTPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant alpha2-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 528.61, ALogP 3.26, HBA 9, HBD 2, PSA 129.49, QED 0.27
Compound (SMILES): COc1cc(CNCc2ccccn2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIKey: RIZPCBNXEYMJBZ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of SMARCA2 (unknown origin)
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 403.31, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.56
Compound (SMILES): COc1cc(CNC2CCOCC2)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIKey: LUALGNHOKBPCIN-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 54170 nM (pChEMBL 4.269999980926514)
Descriptors: MW 404.51, ALogP 4.47, HBA 6, HBD 2, PSA 68.3, QED 0.61
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c3cn[nH]c23)[C@@H](c2ccccc2)CN1C(=O)C(C)(C)C
InChIKey: IITQCMAPQGVNPH-RDTXWAMCSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.54, ALogP 2.33, HBA 6, HBD 3, PSA 137.31, QED 0.5
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(C(=O)NC2CC2)cc13
InChIKey: HLIDSILYPXVMAI-LMNJBCLMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.47, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)c6ccc(Cl)cc6)[C@H](OC(=O)c6ccc(Cl)cc6)[C@@](C)(COC(=O)c6ccc(Cl)cc6)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: CIQALIQNQDOXMD-KVYUTAICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 920.37, ALogP 11.7, HBA 8, HBD 2, PSA 136.43, QED 0.13
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1c(F)cc(N)cc1F
InChIKey: HHGNXQIEJPYRPH-CYBMUJFWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.39, ALogP 4.89, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Clc1cnc(-n2cnc3ccccc32)nc1O[C@H]1CCNC1
InChIKey: RTLRGXRMFWELCG-JTQLQIEISA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of full length GST-tagged human recombinant MNK2 expressed in insect cells using GRSRSRSRSR as substrate incubated for 30 min by ADP-Glo kinase assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 315.76, ALogP 2.21, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): CC(C)c1onc(-c2ccccc2C(F)(F)F)c1COc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: YJYCHXRTTQNLRY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 481.47, ALogP 7.43, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)ccc1C(=O)O
InChIKey: MAWHIBACOMAROV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1ccccc1C1CNCCO1
InChIKey: RPCKHOCCYPQVAF-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 193.25, ALogP 1.36, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cc1nc(C(F)(F)C(F)(F)F)ccc1S(=O)(=O)N1CC2(CN(C3CCOCC3)C2)C1
InChIKey: RTWNUXQDVXWMQX-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Displacement of [3H]ifenprodil from FLAG-tagged EBP (unknown origin) overexpressing human Expi293F cells measured after 20 mins by Microbeta microplate counter
Measurement: IC50 < 15 nM (pChEMBL 7.823999881744385)
Descriptors: MW 455.45, ALogP 2.53, HBA 5, HBD 0, PSA 62.74, QED 0.65
Compound (SMILES): CCCCc1cc(-c2ccccc2)nn1Cc1ccc(C(=O)NO)cc1
InChIKey: PHNRBFPKQBTCAT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 349.43, ALogP 4.06, HBA 4, HBD 2, PSA 67.15, QED 0.5
Compound (SMILES): COc1cncc(-c2cn(Cc3ccc(N4CCCCC(NCC5CCC5)C4)nn3)nn2)c1
InChIKey: IOJMEVFCPSPGIJ-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Displacement of [3H]-SAM from METTL3/METTL14 (unknown origin) using 5'biotinylated-UACACUCGAUCUGGACUAAAGGUGCUC-3' RNA as substrate preincubated for 10 mins followed by substrate/[3H]-SAM addition measured after 90 mins by SPA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.58, ALogP 2.94, HBA 9, HBD 1, PSA 93.88, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1sccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WKEKKLGWLTZEHZ-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 472.33, ALogP 5.02, HBA 6, HBD 2, PSA 118.41, QED 0.39
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OC(=O)CCCCC(=O)NCCCC(O)(P(=O)(O)O)P(=O)(O)O)cc2OC)ncc1Cl
InChIKey: GWCGEFSVWMAGCD-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: Inhibition of Pyk2 kinase (unknown origin) by bioluminescent ADP-Glo kinase assay
Measurement: IC50 = 118.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 759.05, ALogP 3.35, HBA 12, HBD 9, PSA 278.86, QED 0.04
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4cccnc4)cc23)cs1
InChIKey: XMQZXHJJZUZRJY-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 271.25 nM (pChEMBL 6.570000171661377)
Descriptors: MW 292.37, ALogP 4.06, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CCSC2c2ccc(Cl)cc2)cc1
InChIKey: QBDZOGJFTFNIHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant by stopped-flow carbon dioxide hydrase assay
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 382.89, ALogP 3.16, HBA 4, HBD 1, PSA 80.47, QED 0.88
Compound (SMILES): Nc1c(-c2ccc(C(F)(F)F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: IULNPDSWIQLFIG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 379.73, ALogP 3.72, HBA 4, HBD 3, PSA 100.45, QED 0.47
Compound (SMILES): Nc1ncnc2c1cnn2[C@@H]1CCCN(C(=O)CCl)C1
InChIKey: ZMZCIAGKFZWBMI-MRVPVSSYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell incubated for 2 hrs by LC/MS analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.75, ALogP 0.81, HBA 6, HBD 1, PSA 89.93, QED 0.83
Compound (SMILES): COc1ccc(C)c(-c2cc(C(=O)Nc3cccc(NS(C)(=O)=O)c3)sc2C)c1
InChIKey: ANVWKUXLUYVBDP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 430.55, ALogP 4.66, HBA 5, HBD 2, PSA 84.5, QED 0.6
Compound (SMILES): CNCC1OCC(C)(C)c2ccsc21
InChIKey: WKTGVSVYZJJOAK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 extracted from CHO-K1 cell membrane coexpressing AGTRL1/Gi by cAMP assay
Measurement: EC50 = 24079 nM (pChEMBL 4.619999885559082)
Descriptors: MW 211.33, ALogP 2.32, HBA 3, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1CCO
InChIKey: HZZLWXQWYQYLIE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 408.36, ALogP 0.01, HBA 7, HBD 3, PSA 115.11, QED 0.64
Compound (SMILES): C#Cc1ccc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C=O
InChIKey: WXOMXQURTBHHIX-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (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 = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 454.53, ALogP 3.53, HBA 6, HBD 1, PSA 84.42, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc3c(c2)CN(CC#N)CC3)n1
InChIKey: MLDOSBRNUOFNQK-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 436.52, ALogP 5.05, HBA 7, HBD 1, PSA 97.86, QED 0.43
Compound (SMILES): CCCc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: HKKGKKLIKVGYHL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 5.3, HBA 5, HBD 3, PSA 106.07, QED 0.4
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3noc4cc(F)ccc34)CC2)cc1)N(Cc1c(F)cc(F)cc1F)C1CCNCC1
InChIKey: UVISDPZBLHBXJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 670.71, ALogP 4.41, HBA 8, HBD 3, PSA 106.34, QED 0.2
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC[C@@]2(C)CC[C@]3(C)CC[C@]4(C)C(=CC(=O)[C@@H]5[C@@]6(C)CC[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3C2)CC1
InChIKey: IHLDEJCPPIPVIR-MRORDEHXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse cortex sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by UPLC-MS/MS analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 814.12, ALogP 5.1, HBA 9, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): CCCCNS(=O)(=O)c1cccc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2cc(C(C)(C)O)co2)CCC3)c1
InChIKey: KGMUOYXPBAHLKY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 575.71, ALogP 4.25, HBA 7, HBD 4, PSA 154.81, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Oc3ncnc4sc5c(c34)CCCC5)cc2)cc1Cl
InChIKey: IGRNPJPNJSTSTG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human recombinant VEGFR-2 (805 to 1356 residues) extracted from Sf9 cells by kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 464.98, ALogP 6.97, HBA 5, HBD 2, PSA 76.14, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CSc3c(F)c(F)c(c(F)c3F)SC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: JPWKNLKRTBUOIM-WITCSESKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 1768.94
Compound (SMILES): Cc1c(Cn2c(=O)c(C(=O)O)cn(-c3cnc4c(c3)n(C)c(=O)n4C)c2=O)cccc1C(F)(F)F
InChIKey: TZBHLFYNNTXXKQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 489.41, ALogP 1.66, HBA 9, HBD 1, PSA 121.12, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)CN)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: VEPRMODANLBTIW-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 475.64, ALogP 5.84, HBA 5, HBD 3, PSA 84.22, QED 0.31
Compound (SMILES): CCOC(=O)/C(F)=C/c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HQZBOSBBLXVDAV-LUPSEXQWSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S extracted from Escherichia coli using Z-Val-Val-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 10 mins by FRET-based enzymatic cleavage assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 490.53, ALogP 5.04, HBA 5, HBD 2, PSA 93.73, QED 0.31
Compound (SMILES): COCCOCOc1c2c(c(C(=O)C(C)C)c3c1[C@@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]2C(C)C
InChIKey: WPKKVWJVWINQPT-ZRZAMGCNSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 720.9, ALogP 7.71, HBA 10, HBD 0, PSA 131.5, QED 0.1
Compound (SMILES): CCCCCCCCSc1nc2ccc(/N=C\c3ccccc3O)cc2s1
InChIKey: HBBKXEBKTZSHIP-KQWNVCNZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 398.6, ALogP 7.21, HBA 5, HBD 1, PSA 45.48, QED 0.22
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CC5)[nH]n4)cn3n2)cc1C
InChIKey: CBUWJGKMBWXTQA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 441.5, ALogP 3.61, HBA 6, HBD 3, PSA 117.07, QED 0.38
Compound (SMILES): O=c1c(NCCCc2ccccc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: LXVLUSRWNKIOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.81, ALogP 3.72, HBA 4, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CSC1CC(=O)N(CCOCCOCCOCc2cn(CCO[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)nn2)C1=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)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](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WIUIOBYOVNBXJV-XBHQNXLSSA-N
Target: CD209 antigen (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NNX6
Assay: Binding affinity to DC-SIGN CRD (unknown origin) extracted from Escherichia coli BL21(DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 5394.82
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(=O)Nc1ccccc1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: WBOWXQLPLJITSQ-SANMLTNESA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 594.05, ALogP 5.06, HBA 6, HBD 4, PSA 150.9, QED 0.16
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(C)(=O)=O)cn2)nnn1C)c1cccnc1Cl
InChIKey: SWMVRNLLRKRHPE-SNVBAGLBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.9, ALogP 2.61, HBA 9, HBD 2, PSA 140.99, QED 0.54
Compound (SMILES): Cn1cc(C#Cc2ccc3[nH]cc(NC(=O)Nc4ccc5c(c4)OC(F)(F)O5)c3c2)cn1
InChIKey: GRFQIFSVGSJTND-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of human STING in human THP-1 Dual cells assessed as secreted luciferase reporter of interferon stimulated gene (ISG) measured after 24 hrs incubation by QUANTI-Luc detection assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.39, ALogP 4.27, HBA 5, HBD 3, PSA 93.2, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: DAGUCLUFVBYYHG-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 478.36, ALogP 5, HBA 4, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): CCNC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC
InChIKey: PFNPHRVAXSDBKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.38, ALogP 3.06, HBA 3, HBD 3, PSA 70.23, QED 0.81
Compound (SMILES): N[C@H](CNC(=O)c1cc(Br)c(-c2ccccc2F)s1)C(=O)O
InChIKey: KPQHKRWXUOTZSZ-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 387.23, ALogP 2.46, HBA 4, HBD 3, PSA 92.42, QED 0.74
Compound (SMILES): CO[C@H]1CC=C2CCN3CCc4ccc(O)cc4[C@]23C1
InChIKey: HJMBLPWMTXSDPK-RDJZCZTQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR extracted from HEK293 cell membrane assessed as inhibition constant incubated for 240 mins by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 271.36, ALogP 2.58, HBA 3, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): COc1cc(-c2ccc3ncc(Nc4ccc5nc(C)ccc5c4)nc3c2)cc(OC)c1OC
InChIKey: DSKQTZLOOFTEDR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 452.51, ALogP 5.92, HBA 7, HBD 1, PSA 78.39, QED 0.34
Compound (SMILES): COC(=O)[C@H]1C[C@@H](Oc2c(O)ccc3cc(-c4ccc(OC(F)F)c(OCC5CC5)c4)oc23)CN1
InChIKey: SXBNIHHUQAPOCJ-IAGOWNOFSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) extracted from Escherichia coli BL21 cells using 3H-cAMP/3H-cGMP as substrate preincubated with compound for 15 mins followed by substrate addition by liquid scintillation counter
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 489.47, ALogP 4.48, HBA 8, HBD 2, PSA 99.39, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4cnn5c4c(c3F)NC(=O)[C@H]5C)CC2)c(Cl)n1
InChIKey: AELLQVYIBGTHIR-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.92, ALogP 2.42, HBA 7, HBD 2, PSA 95.39, QED 0.57
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccc4[nH]ccc4c2)CCO3)cc1
InChIKey: MNMPMQLVHWHIIM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 360.5, ALogP 5.1, HBA 2, HBD 1, PSA 28.26, QED 0.7
Compound (SMILES): O=C1Cc2cc(Nc3nccc(NCc4ccccc4)n3)ccc2N1
InChIKey: ULNQZHYFSOADRR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 331.38, ALogP 3.33, HBA 5, HBD 3, PSA 78.94, QED 0.67
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCCC[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c2ccc(-c4scnc4C)cc2)(c2ccccc2)O3)c1F
InChIKey: SZMWGHCXYRPWPK-SEVWFAHYSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 326.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1097.77
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(=O)Nc3ccccc3C(=O)c3ccccc3)cn2)c1
InChIKey: ITXFBUJLDJOPKX-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 412.41, ALogP 3.45, HBA 6, HBD 2, PSA 114.18, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O
InChIKey: FKTVTCLYKPWFEP-CUEFBPBWSA-N
Target: Glucagon-like peptide 2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O95838
Assay: Agonist activity at recombinant human GLP-2R overexpressed in HEK293 cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4332.08
Compound (SMILES): COc1cccc2c(N3CC4CC3CC4CNS(N)(=O)=O)c(C#N)cnc12
InChIKey: LUPVGNUMKUDAFK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.47, ALogP 1.12, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): CC(C)N1c2cc(Nc3cccc(Nc4nn(C)c5ccccc45)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: MYAPDSLYHPOXNX-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 54.68 nM (pChEMBL 7.260000228881836)
Descriptors: MW 455.57, ALogP 5.04, HBA 7, HBD 2, PSA 78.32, QED 0.44
Compound (SMILES): COc1ccc(Cl)cc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2
InChIKey: CQEGUNAVDBBZOH-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal NDM-1 (unknown origin) extracted from Escherichia coli BL21
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 353.81, ALogP 4.81, HBA 2, HBD 2, PSA 62.32, QED 0.71
Compound (SMILES): CCn1c(=O)c2c(c(C(=O)Nc3cccc(S(N)(=O)=O)c3)cn2-c2cnn(C(C)C)c2)c2ccccc21
InChIKey: XITPSXMGKLUPTG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 95.2 nM (pChEMBL 7.019999980926514)
Descriptors: MW 518.6, ALogP 3.64, HBA 8, HBD 2, PSA 134.01, QED 0.35
Compound (SMILES): COc1cc(CNC(=O)C2CC3(C2)CN([C@H](C)c2cccc4ccccc24)C3)ccn1
InChIKey: RZDSJGBICFMVFS-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 wild type PLpro (1563 to 1878 residues) extracted from Escherichia coli Rosetta 2 (DE3) cells by Fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.54, ALogP 4.33, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(O)CCCCCN1CCC(Oc2ccccc2Cc2ccccc2)CC1
InChIKey: HXVDWNRFHMSSIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as inhibition constant incubated for 4 hrs by competitive binding assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.52, ALogP 4.77, HBA 3, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(Cl)cc3)no2)cc1O
InChIKey: MINCMNCBNMYOON-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 373.75, ALogP 2.58, HBA 6, HBD 3, PSA 125.55, QED 0.63
Compound (SMILES): O=C(CCCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3)NO
InChIKey: UJTOVSMSWVBSRF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 407.43, ALogP 3.43, HBA 6, HBD 3, PSA 105.58, QED 0.26
Compound (SMILES): COc1nc(Nc2ccc(N3CCOCC3)cc2)c(C(N)=O)nc1-c1cncc2c1ncn2C
InChIKey: XECNFIQZGOVHDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 460.5, ALogP 2.11, HBA 10, HBD 2, PSA 133.31, QED 0.44
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCCC12CCC(CC1)CC2
InChIKey: ARHPBZIGGJITQT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 942.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.52, ALogP 4.6, HBA 5, HBD 1, PSA 64.74, QED 0.63
Compound (SMILES): O=C(NN1Cc2ccccc2C1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: NBRQIQVHSIHQGK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 394.43, ALogP 4.41, HBA 5, HBD 1, PSA 62.78, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c(C)c3C)c2cc1OC
InChIKey: ONFHUQFGBLGQIY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of human NOD1 expressed in HEK-Blue hNOD1 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 299.33, ALogP 2.73, HBA 6, HBD 2, PSA 84.95, QED 0.77
Compound (SMILES): COc1ccc(N(C(=S)NCCCn2cncc2C)C2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: CJHFSOPGLNSFGP-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human glutaminyl cyclase (QC) using H-Gln-AMC as substrate incubated for 20 mins prior to rhPGPEP1 addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 507.7, ALogP 4.64, HBA 6, HBD 1, PSA 54.79, QED 0.32
Compound (SMILES): COCCN[C@H]1CC[C@H](Nc2ncc(F)c(-c3ccc4c(c3)C(C)(C)NC4=O)n2)CC1
InChIKey: NXPPICHDIHOSIW-WKILWMFISA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 427.52, ALogP 3.22, HBA 6, HBD 3, PSA 88.17, QED 0.59
Compound (SMILES): CC(C)(C)NC(=O)NNC(=O)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIKey: LMICIBBNIQTQEF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.46, ALogP 3.02, HBA 6, HBD 4, PSA 120.93, QED 0.5
Compound (SMILES): CCNC(=O)[C@H]1CCN(C(=O)c2cncc3sccc23)CCN1Cc1ccc(Br)cc1CC
InChIKey: XJUPLZSRHVEZGN-JOCHJYFZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L (unknown origin) by FRET assay
Measurement: IC50 > 125 nM (pChEMBL 6.9029998779296875)
Descriptors: MW 529.5, ALogP 4.47, HBA 5, HBD 1, PSA 65.54, QED 0.51
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCc3ccc(Cl)c(Cl)c3)nc2)cc1)N1CCC[C@H]1CO
InChIKey: FFKPIVKJVLHJTO-NRFANRHFSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SphK2 (unknown origin) using sphingosine as substrate incubated for 30 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 471.38, ALogP 5.16, HBA 4, HBD 1, PSA 62.66, QED 0.52
Compound (SMILES): C#CCNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2ccn(CC)n2)c1
InChIKey: GFEFNJBTFFGQFJ-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508.63, ALogP 4.14, HBA 6, HBD 2, PSA 93.84, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3-c3cccc(CO)c3)o2)c(C(=O)O)c1
InChIKey: SGUIZUQVTVVRMZ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Antagonist activity at human GPR17 expressed in Flp-In T-REx system generated CHO cells assessed as inhibition of MDL29,951-induced calcium mobilization preincubated for 30 mins followed by MDL29,951 addition by calcium 5 dye based FLIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 443.46, ALogP 5.07, HBA 5, HBD 3, PSA 109, QED 0.37
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccco1
InChIKey: JTRCZAZMTSAWEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.41, ALogP 2.83, HBA 5, HBD 2, PSA 80.29, QED 0.73
Compound (SMILES): COc1ncc2cc(C)cc(-c3nc4c(C)cc5c(c4s3)OCCO5)c2n1
InChIKey: PZTKKIPEXPAFIF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in mouse washed platelets assessed as inhibition of gamma-PAR4 agonist peptide (AYPGKF-NH2)-induced platelet aggregation preincubated for 5 mins followed by peptide addition and measured after 5 mins by aggregometer
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 379.44, ALogP 4.3, HBA 7, HBD 0, PSA 66.36, QED 0.52