lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.NCC(NC(=O)c1cccc(-c2cccs2)c1)c1ccc(O)cc1
InChIKey: ABDZVRIUTUURSG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.43, ALogP 3.55, HBA 4, HBD 3, PSA 75.35, QED 0.67
Compound (SMILES): COCC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: LVTJAGGEPATBEL-JWWGGVBKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 586.68, ALogP 0.82, HBA 12, HBD 3, PSA 187.68, QED 0.34
Compound (SMILES): O=C(O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: STGUKIHJRGHKIB-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 997.16, ALogP 3.72, HBA 10, HBD 5, PSA 222.01, QED 0.06
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: ZFTWKPRQHPMJAA-WFASDCNBSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 27.08 nM (pChEMBL 7.570000171661377)
Descriptors: MW 485.37, ALogP 2.84, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): C=CCOC(=O)O[C@H]1C[C@H]2O[C@@H]2c2cc(OC)cc(O)c2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H]1OC(=O)OCC=C
InChIKey: ISPYWJFPEKQKJD-UDMSDPNRSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human N-terminal GST-tagged TAK1 (1 to 303 residues)/TAB1 (437 to end residues) expressed in baculovirus infected Sf9 insect cells using myelin basic protein as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 546.53, ALogP 3.72, HBA 12, HBD 1, PSA 156.42, QED 0.23
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: USIKREXUOJKBSI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.9, ALogP 3.7, HBA 4, HBD 2, PSA 74.33, QED 0.67
Compound (SMILES): COC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FYYUSSYBBDSNEP-SCAGRGRZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1011.19
Compound (SMILES): COc1cc(OC)c(-c2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)c(OC)c1
InChIKey: XKGXFFLNAJDQLG-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 404.42, ALogP 4.86, HBA 6, HBD 1, PSA 78.13, QED 0.51
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CCN(Cc1cc2c(C)cn(CCC#N)c(=O)c2s1)c1ccc(F)cc1
InChIKey: ULTWRMWEWHTTTF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.47, ALogP 4.45, HBA 5, HBD 0, PSA 49.03, QED 0.64
Compound (SMILES): N#Cc1cc(COc2cc(C(=O)N3CCc4c(-c5ccccc5)cccc43)ccc2CNCCO)ccn1
InChIKey: NLEVMAQQXREHEX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 104.5 nM (pChEMBL 6.980000019073486)
Descriptors: MW 504.59, ALogP 4.48, HBA 6, HBD 2, PSA 98.48, QED 0.33
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc2oc(=O)n(C)c2c1
InChIKey: ASQCLYSQNKEOCC-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 426.46, ALogP 2.36, HBA 9, HBD 3, PSA 145.14, QED 0.44
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: ZDRPDEFDVKGPFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.45, ALogP 4.06, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): CN1CC=C(c2c(O)cc(O)c3c2CC(c2ccccc2Cl)OC3=O)CC1
InChIKey: SYSXPHJCGMCGOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 385.85, ALogP 3.92, HBA 5, HBD 2, PSA 70, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H](n2cc(-c3cncc(C(=O)N4CCOCC4)c3)nn2)CN1
InChIKey: HVFUJLVTNVRIEV-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 60.06 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.94, ALogP 3.03, HBA 8, HBD 2, PSA 114.27, QED 0.5
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2ccccc2C(F)(F)F)c1)c1ccccc1
InChIKey: IALNYSKFZQCGSB-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.4, ALogP 4.8, HBA 2, HBD 2, PSA 55.12, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: CVKBYFCJQSPBOI-UHFFFAOYSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P35222
Assay: Inhibition of beta-Catenin (301 to 670 residues)/TCF4 protein-protein interaction in human HCT-116 cells incubated for 20 hrs by TOPFLASH luciferase reporter assay
Measurement: IC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 305.36, ALogP 2.58, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): C[C@H](CC[C@@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-TUNIIZQNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1
InChIKey: HNJJARDABGKWSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/2 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 349.84, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): COc1cc2nc(N(C)CCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: CCGAMTOZPBKKHP-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 1298 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(N(C)C3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LTIMUTHHZPKOSE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): COc1cc2nc(NCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: NNYGHETYMLXJTD-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 492.67, ALogP 4.48, HBA 8, HBD 2, PSA 74.78, QED 0.36
Compound (SMILES): COCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1OCc1cncc(C#N)c1
InChIKey: BLCIBDMCRWOXTE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 = 251.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 518.62, ALogP 5.14, HBA 6, HBD 1, PSA 87.48, QED 0.29
Compound (SMILES): COc1cc2c(NCCNc3cccc4ccccc34)nc(NCCCN(C)C)nc2cc1OCc1ccccc1
InChIKey: HKMGDAFUDDXYEO-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 550.71, ALogP 6.26, HBA 8, HBD 3, PSA 83.57, QED 0.14
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: ZPEQTWCNLPUENN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.5, ALogP 2.81, HBA 7, HBD 0, PSA 102.6, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: IBLLQGMGDOCGRD-UJACMYAQSA-N
Target: TLR2/TLR6 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SEAP reporter gene based Quanti-blue assay
Measurement: EC50 = 5866 nM (pChEMBL 5.230000019073486)
Descriptors: MW 929.4, ALogP 12.5, HBA 11, HBD 2, PSA 155.56, QED 0.03
Compound (SMILES): CN(C)[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: HVYXBVYVVDINDV-QJESEZNXSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TBC4
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 488.57, ALogP 0.39, HBA 11, HBD 3, PSA 161.38, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Oc2cncc(NC(=O)Nc3ccccc3)c2)cc1
InChIKey: AADHUUUFMUHCRR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Inhibition of Alexa fluor 647 labeled kinase tracer binding to human CDK8/cyclin C incubated for 1 hr by FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 377.4, ALogP 4.34, HBA 5, HBD 2, PSA 89.55, QED 0.62
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): Fc1cnc(Nc2ccc(CN3CCNCC3)cn2)nc1-c1ccc2c(c1)OCCO2
InChIKey: GGCGIJHMDOQYGZ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D1 (unknown origin) in presence of ATP by time resolved-FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 422.46, ALogP 2.6, HBA 8, HBD 2, PSA 84.43, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CSCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: YULVSJDNIXOIIR-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1270.65
Compound (SMILES): NCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: UZYOYWPXHATSOJ-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 976.28, ALogP 7.06, HBA 7, HBD 5, PSA 183.04, QED 0.05
Compound (SMILES): [N-]=[N+]=NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: LOUJUFOIAGUBJZ-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1060.31
Compound (SMILES): O=C(O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: STGUKIHJRGHKIB-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 997.16, ALogP 3.72, HBA 10, HBD 5, PSA 222.01, QED 0.06
Compound (SMILES): Nc1nc2ccc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Br)cc5)C4)nn3)nc2s1
InChIKey: ZFTWKPRQHPMJAA-WFASDCNBSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 178.39 nM (pChEMBL 6.75)
Descriptors: MW 485.37, ALogP 2.84, HBA 9, HBD 3, PSA 123.64, QED 0.41
Compound (SMILES): COC(=O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: FYYUSSYBBDSNEP-SCAGRGRZSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUN7
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1011.19
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@@H]1C[C@H](n2cc(-c3cncc(C(=O)N4CCOCC4)c3)nn2)CN1
InChIKey: HVFUJLVTNVRIEV-PXNSSMCTSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 800.95 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.94, ALogP 3.03, HBA 8, HBD 2, PSA 114.27, QED 0.5
Compound (SMILES): C[C@H](CC[C@@](C)(O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FEGRCLVMYKTTDC-TUNIIZQNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 428.7, ALogP 6.89, HBA 2, HBD 2, PSA 40.46, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1
InChIKey: HNJJARDABGKWSO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48549
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.84, ALogP 4.67, HBA 3, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): COc1cc2nc(NCCCN(C)C)nc(N(C)C3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LTIMUTHHZPKOSE-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1/CoREST using histone H3 peptide as substrate by fluorescence polarization assay
Measurement: Ki = 569 nM (pChEMBL 6.25)
Descriptors: MW 492.67, ALogP 4.11, HBA 8, HBD 1, PSA 65.99, QED 0.4
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CSc1ccc(C(Nc2ccccn2)c2c(C)[nH]c3ccccc23)cc1
InChIKey: BULDSMXGVHSVEQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11/Bcl-2-related protein A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43521
Assay: Inhibition of Bfl-1/Bim (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 359.5, ALogP 5.79, HBA 3, HBD 2, PSA 40.71, QED 0.44
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4ccccc4)s3)cc2)CC1
InChIKey: JJPWKYIZLQQUOF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed in Baculovirus expression system by Adapta assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 393.52, ALogP 3.45, HBA 7, HBD 2, PSA 74.49, QED 0.65
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6/cyclin-D3 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): COCC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIKey: LVLFSSZNAIKYCD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin)
Measurement: IC50 = 4085 nM (pChEMBL 5.389999866485596)
Descriptors: MW 701.6, ALogP 5.61, HBA 11, HBD 2, PSA 110.31, QED 0.26
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)C1CC1)C2
InChIKey: ZDRPDEFDVKGPFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.45, ALogP 4.06, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(CCS(C)(=O)=O)C2=O
InChIKey: ZPEQTWCNLPUENN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 459.5, ALogP 2.81, HBA 7, HBD 0, PSA 102.6, QED 0.54
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=N[C@@H](C)c1nnc(C)n1-2
InChIKey: ZYQKNGNVEVNORP-ZDUSSCGKSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 312.38, ALogP 3.47, HBA 4, HBD 0, PSA 43.07, QED 0.65
Compound (SMILES): Oc1ccc2c(c1O)CC[C@@H](NC1CCCC1)[C@@H]2O
InChIKey: CALZDBOFBGCWQC-TZMCWYRMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor (unknown origin)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 263.34, ALogP 1.98, HBA 4, HBD 4, PSA 72.72, QED 0.62
Compound (SMILES): CCc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MWCROTDHJPPFED-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.44, ALogP 1.62, HBA 4, HBD 3, PSA 101.29, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCOc4ccc(OC(C)C)cc43)c(F)c2)cc1
InChIKey: KFAFHRGNISHPFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 540.66, ALogP 5.03, HBA 6, HBD 1, PSA 84.94, QED 0.39
Compound (SMILES): COC[C@H](O)CNC(=O)c1c(F)ccc2c1CCN2c1cc(Cc2cc(F)c(F)c(F)c2)ccn1
InChIKey: GEXLFJSLMKLPTO-MRXNPFEDSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 489.47, ALogP 3.66, HBA 5, HBD 2, PSA 74.69, QED 0.37
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)c(C)cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: UHZYEHKEUQVMPN-SZPZYZBQSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 533.68, ALogP 3.61, HBA 9, HBD 2, PSA 104.62, QED 0.47
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)s1)C(=O)OCOC(=O)C(C)(C)C
InChIKey: OUHYRQKOYDLKET-OLUOZRNISA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Cereblon in human Flp293T cells transfected with BRD4(BD2)-GFP fusion protein and mCherry reporter assessed as inhibition of dBET6-induced BRD4(BD2) degradation after 5 hrs fluorescence based analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 800.68, ALogP 4.17, HBA 14, HBD 4, PSA 214.56, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: WWIKKHLYJPAZKR-WXRJPJPKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 2165.46
Compound (SMILES): CC(C)[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: COBCORXCBKJXBP-OZKQTGAYSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 587.9, ALogP 5.68, HBA 3, HBD 3, PSA 72.69, QED 0.33
Compound (SMILES): CC(C)(F)c1nc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)ccc1F
InChIKey: WLHJCPCHXONISG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.57, ALogP 4.78, HBA 8, HBD 2, PSA 89.66, QED 0.41
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cccc(-c2nnn[nH]2)c1
InChIKey: HHEZNWPAOPIEKI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.75, ALogP 3.41, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C(C)(C)C)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: XJEIAZSXTUKYAA-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 560.78, ALogP 4.98, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(oc1=O)c(-c1cccc(F)c1)cc1cc(C(=O)O)c(=O)oc12
InChIKey: ZRPABDXNNFWTFU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.28, ALogP 3.1, HBA 6, HBD 2, PSA 135.02, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2O)c(C)o1
InChIKey: DERCDAOBUZPTJL-FRKPEAEDSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Antagonist activity at human GPR174 by CRA
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 337.17, ALogP 3.13, HBA 4, HBD 2, PSA 74.83, QED 0.67
Compound (SMILES): c1ccc2c(c1)CCN(c1ccnc(Nc3ccc(Oc4ncnc5sccc45)cc3)n1)C2
InChIKey: BKPVBVMCQAFLEY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group C member 2/TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 (CHIMERIC PROTEIN), Homo sapiens
UniProt: P49116
Assay: Inhibition of Tak1/Tab1 (unknown origin) assessed as inhibition of Tak1 kinase activity preincubated for 30 mins followed by addition of MBP protein and ATP and measured after 2 hrs by ADP-Glo kinase assay
Measurement: IC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 452.54, ALogP 5.58, HBA 8, HBD 1, PSA 76.06, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)C2CC2)cc1
InChIKey: SBJDPBHMDYPDKU-IUCBYXEWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 552.65, ALogP 3.06, HBA 7, HBD 4, PSA 136.4, QED 0.2
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1ccc(Cl)cc1
InChIKey: JQFAJFYCASFJCC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.78, ALogP 4.09, HBA 1, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC[C@@H](NC(=O)c1ccc(Cl)c(F)c1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)c(F)cc43)C[C@@H]21
InChIKey: UMTBODCLVXXNCB-AFVPOHNSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 447.89, ALogP 5.51, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): Nc1ccccc1-c1nnn[nH]1
InChIKey: GUCGQKSPWMDAEX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli Rosetta (DE3) cells assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 20 mins by HPLC analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 161.17, ALogP 0.45, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): Cc1cc(Cc2ccnc(N3CCc4c(C(N)=O)cccc43)c2)cnc1F
InChIKey: TUIVVONUKLDFID-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 362.41, ALogP 3.31, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1ccc(F)cc1F
InChIKey: GGMHTRXPFIZCLR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 382.41, ALogP 4.19, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COc1cc(NC(=O)[C@H]2NCCC[C@H]2C(C)C)ccc1-c1cnco1
InChIKey: OIIKHSCLQXVMOG-KSSFIOAISA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 343.43, ALogP 3.31, HBA 5, HBD 2, PSA 76.39, QED 0.87
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC(F)(F)C[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: ZJOBVEAVTVPFKZ-ACTFIFLWSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 237.7 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.54, ALogP 1.19, HBA 6, HBD 2, PSA 117.34, QED 0.54
Compound (SMILES): COc1cccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: RNFGQWSXJBQOQV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 702.75, ALogP 6.61, HBA 7, HBD 3, PSA 142.47, QED 0.15
Compound (SMILES): Cc1ccc(C2=C(c3nnn[nH]3)C(=O)N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3F)(C(F)(F)F)C2)cc1
InChIKey: FTTUFYOAXZGQBD-DEOSSOPVSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 571.5, ALogP 6.04, HBA 5, HBD 2, PSA 92.79, QED 0.24
Compound (SMILES): N#CC1CCc2c(c(-c3c[nH]nc3C(F)(F)F)nc3c(F)cc4[nH]ncc4c23)C1
InChIKey: RBUHYDCTYUXFLT-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.34, ALogP 4.29, HBA 4, HBD 2, PSA 94.04, QED 0.47
Compound (SMILES): O=C(O)C1(C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(-c4cc(F)cc(OC(F)F)c4)ccc3O2)CCOCC1
InChIKey: NGAAUAGLUAYHLE-QFIPXVFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human His-tagged RORgamma-LBD expressed in Sf9 cells assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment in presence of ursolic acid measured after 60 mins by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 645.57, ALogP 6.34, HBA 6, HBD 1, PSA 102.37, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: RZCVDEPRVMMLJK-MRZIVYIFSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to biotinylated human IL-17A by SPR analysis
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1863.15
Compound (SMILES): Cc1n[nH]c2cc(F)c3nc(-c4c[nH]nc4C(F)(F)F)c4c(c3c12)CCCC4
InChIKey: PHLVHKVYPBUWOL-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.36, ALogP 4.85, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(Cl)s3)CC2)cc1
InChIKey: HPMWHZIEQIOVQB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 413.91, ALogP 1.65, HBA 5, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1Nc1ccc(Oc2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: PPOQFOPKZUZOAA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 576.63, ALogP 6.98, HBA 8, HBD 3, PSA 100.64, QED 0.17
Compound (SMILES): COCCNC(=O)c1cc(CNc2ccc(Cl)c(O)c2)cc(-c2ccc3c(Nc4ccc(Cl)c(O)c4)ccnc3c2)c1
InChIKey: XRVMPAKIGNCWIA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIP2 (unknown origin) by biochemical assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 603.51, ALogP 7.35, HBA 7, HBD 5, PSA 115.74, QED 0.11
Compound (SMILES): Cc1c(-c2c[nH]c3nc(C(F)(F)F)ccc23)c[nH]c1C(=O)NC1CC1
InChIKey: DWYFNVWWMBDALO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 3.78, HBA 2, HBD 3, PSA 73.57, QED 0.67
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@@H]3C[C@@H]32)n1
InChIKey: LFUQDGXYCFAOST-FPOVZHCZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 400.46, ALogP 4.35, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): Cc1ccccc1C1=C(C#N)C(=O)NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)C1
InChIKey: QZGCAMWWZBLSOO-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 482.42, ALogP 5.97, HBA 3, HBD 1, PSA 62.12, QED 0.41
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CC)CC4)cc3)cn2c1NC(=O)NCc1ccc(Cl)cc1
InChIKey: CKMRCVKYQHSFMQ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 545.13, ALogP 5.98, HBA 5, HBD 2, PSA 64.91, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4ccn[nH]4)cc3)C3CC3)C2)c1)C(=O)O
InChIKey: ISJJBLFEUQXEFF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 502.62, ALogP 4.73, HBA 5, HBD 2, PSA 98.76, QED 0.44
Compound (SMILES): NCCCn1nnc(-c2ccc(Oc3ccc(Cl)cc3)cc2)n1
InChIKey: ZJBABFDZOGBDCB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant full length N-terminal His6-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21 DE3 cells at enzyme concentration 9 nM using Arg-AMC as substrate preincubated for 15 mins followed by substrate addition and measured every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 329.79, ALogP 3.13, HBA 6, HBD 1, PSA 78.85, QED 0.75
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2cncc(C#N)c2)c(CNC(CO)(CO)CO)cc1Cl
InChIKey: STIUHGULABJMHD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 668.09, ALogP 4.87, HBA 10, HBD 4, PSA 146.32, QED 0.16
Compound (SMILES): CNC(=O)c1cc(Cc2ccccc2)nc(C(=O)NC)c1
InChIKey: CTMWOSTUJTUWKX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.33, ALogP 1.39, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(OCC(N)=O)cc(C)c2O1)CCC=C(CO)CO
InChIKey: DRJHWRWLXQCXRT-JTXKQLOBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.67, ALogP 5.09, HBA 5, HBD 3, PSA 102.01, QED 0.32
Compound (SMILES): COc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12
InChIKey: GDBGIVOWKCHCMJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 281.31, ALogP 3.07, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): O=C(NC1(c2ccc3c(n2)CCN3C(=O)OC2CC2)CCC1)c1ccc(Cl)cc1
InChIKey: ARMXVNONAUSRRZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.89, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.82