lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc([C@@H]2CC(c3ccc(O)cc3O)=NN2C(=S)Nc2ccccc2)cc1
InChIKey: LTMZJAGNMRMHDK-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.48, ALogP 4.35, HBA 5, HBD 4, PSA 88.32, QED 0.48
Compound (SMILES): c1cnc(Oc2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)nc1
InChIKey: OJDYEPUJHANUKL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 398.45, ALogP 5.08, HBA 8, HBD 1, PSA 85.71, QED 0.44
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(c1)CCN2Cc1cccc(F)c1
InChIKey: IHENPELYHGNHBT-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.44, ALogP 3.48, HBA 7, HBD 2, PSA 88.66, QED 0.49
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: DFPVBLYULSUJRC-YSURURNPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 383.84, ALogP 4.02, HBA 7, HBD 2, PSA 94.65, QED 0.47
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1
InChIKey: DGVCIMUJVPVQEX-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.42, ALogP 3.92, HBA 7, HBD 2, PSA 90.35, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]c(Cc3cccc(F)c3)nc2c1
InChIKey: DFXACJCBWLFSNJ-KIBLKLHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 391.41, ALogP 3.39, HBA 7, HBD 3, PSA 114.1, QED 0.34
Compound (SMILES): Cn1cnc(CNc2cccc(-c3cnc4ccccn34)n2)c1
InChIKey: ZUDVUCXLGXCDEX-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 304.36, ALogP 2.74, HBA 6, HBD 1, PSA 60.04, QED 0.63
Compound (SMILES): CN(C)CCCNc1cccc(-c2cnc3ccccn23)n1
InChIKey: RJGRDAIHEGAGQD-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 295.39, ALogP 2.76, HBA 5, HBD 1, PSA 45.46, QED 0.71
Compound (SMILES): N#Cc1ccccc1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: HMVQBUVEDQSMOT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 311.35, ALogP 4.01, HBA 5, HBD 1, PSA 66.01, QED 0.62
Compound (SMILES): Cn1nccc1Nc1cccc(-c2cnc3ccccn23)n1
InChIKey: AZYPWXYJEHNGKR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 290.33, ALogP 2.87, HBA 6, HBD 1, PSA 60.04, QED 0.63
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(-n3cncn3)cc2)n(-c2ccccc2Cl)n1
InChIKey: NGYBGZPAAWEMFT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.94, ALogP 5.85, HBA 7, HBD 2, PSA 98.89, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)ncn2-c1cccc(NC2CCNCC2)n1
InChIKey: OHKMNZPHWRUMIO-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 307.4, ALogP 2.89, HBA 5, HBD 2, PSA 54.77, QED 0.78
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(-c3cnco3)cc2)n(-c2ccccc2Cl)n1
InChIKey: DFPLZPJNNCQUGS-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.93, ALogP 6.93, HBA 6, HBD 2, PSA 94.21, QED 0.27
Compound (SMILES): Cc1ccc2ncn(-c3cccc(NC4CCNCC4)n3)c2c1
InChIKey: ZZEHJIVPALSJDC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 307.4, ALogP 2.89, HBA 5, HBD 2, PSA 54.77, QED 0.78
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: RWLLTYVPGSHWBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 301.82, ALogP 4.13, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: XPVLBRLPRNDVHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 281.4, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): FC(F)(F)c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: BPNAZBBPOPSBMO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): FC(F)(F)c1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: BHGXJGPTKFVTMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 349.4, ALogP 4.88, HBA 3, HBD 0, PSA 30.71, QED 0.77
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CC2)cc1
InChIKey: OFULOUJEJXONJP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 267.38, ALogP 3.47, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)C2=O)cc1
InChIKey: GZRJCYVPKHGRLM-MTJSOVHGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 476.51, ALogP 4.94, HBA 6, HBD 2, PSA 116.92, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCOCC1
InChIKey: GYNUNSOVAWLPHA-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 469.97, ALogP 3.35, HBA 6, HBD 0, PSA 67.92, QED 0.57
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)/C(=C/C2=c3ccccc3=CCC2)SC1=S
InChIKey: RMONMMJBHPMXAO-ZHZULCJRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.54, ALogP 2.85, HBA 4, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: RDFVOCUYZVRXEC-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 568.64, ALogP 5.04, HBA 4, HBD 3, PSA 88.67, QED 0.28
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: ORHKJNWCYHCDSW-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 541.61, ALogP 5.09, HBA 4, HBD 2, PSA 68.8, QED 0.32
Compound (SMILES): COc1cccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c12
InChIKey: CENWOFBFGDUFIL-AATRIKPKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.61, ALogP 5.09, HBA 4, HBD 2, PSA 68.8, QED 0.32
Compound (SMILES): CCCCCCC(=O)N(CC(=O)O)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIKey: ADUKDCKEBZPEDT-FPSALIRRSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 468.62, ALogP 4.83, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H]1CSC(c2ccccc2)N1C(=O)c1cn(CCc2ccc(F)cc2)nn1
InChIKey: DOCSJDBYXHTTJF-AIBWNMTMSA-N
Target: Probable flavin-dependent thymidylate synthase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: O41156
Assay: Inhibition of PBCV1 Thymidylate synthase X
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.53, ALogP 3.48, HBA 7, HBD 0, PSA 77.32, QED 0.51
Compound (SMILES): CC(C)Cc1cn(-c2cccc(C(=O)[O-])c2)c2cc(Cl)ccc12.[Na+]
InChIKey: DQBZKYNXCPDOOQ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.81, ALogP 5.18, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CC(C)Cc1cn(-c2ccccc2C(=O)[O-])c2cc(Cl)ccc12.[Na+]
InChIKey: ZUHGVOGQRBPLKL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 327.81, ALogP 5.18, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): CC(C)Cc1cn(CC(=O)[O-])c2cc(Cl)ccc12.[Na+]
InChIKey: RRCHSBOPVJKAFL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 265.74, ALogP 3.58, HBA 2, HBD 1, PSA 42.23, QED 0.92
Compound (SMILES): CCCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: SJLJQTWZNKMEEY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 320.8, ALogP 4.39, HBA 4, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CC(C)(C)CCc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: YEVHYDRNFKHDSY-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.88, ALogP 5.42, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): CCCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: XNTRVSIKFYCZFO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 413.47, ALogP 3.56, HBA 4, HBD 0, PSA 53.51, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: PGMPDMZVWJUNQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.41, ALogP 2.92, HBA 4, HBD 0, PSA 53.51, QED 0.82
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: FIDZTZACZGCKKZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.44, ALogP 3.17, HBA 4, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): COC[C@@H]1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIKey: AQSBEEWBLQXYER-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.29, ALogP 3.32, HBA 4, HBD 1, PSA 54.56, QED 0.81
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)c(OC)c2)cc1
InChIKey: ZFOQLSACIVWGHD-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 449.53, ALogP 4.66, HBA 6, HBD 3, PSA 86.55, QED 0.49
Compound (SMILES): COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2C)ccc1O
InChIKey: FDPMSDOQKYGNAQ-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.53, ALogP 4.96, HBA 5, HBD 3, PSA 77.32, QED 0.5
Compound (SMILES): COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2OC)ccc1O
InChIKey: WKTYBKVZCRIWLI-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.53, ALogP 4.66, HBA 6, HBD 3, PSA 86.55, QED 0.49
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccc(F)cc2)c1
InChIKey: SRECGCFCXBFPTP-NSKAYECMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 391.41, ALogP 3.32, HBA 8, HBD 2, PSA 103.24, QED 0.39
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(OC)c2)c1
InChIKey: DAMRZPASBIZHRF-KBKYJPHKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.45, ALogP 3.19, HBA 9, HBD 2, PSA 112.47, QED 0.36
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2cc(F)cc(F)c2)c(Cl)c1
InChIKey: PQSHNUPLASBIBU-MWRNPHMMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 419.82, ALogP 4.29, HBA 7, HBD 2, PSA 94.65, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: XUZGWCINCWLFMV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 364.45, ALogP 2.26, HBA 6, HBD 2, PSA 74.56, QED 0.74
Compound (SMILES): c1ccc(Nc2cccc(-c3cnc4ccccn34)n2)cc1
InChIKey: GFTJKXFUAJDGEZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1156 nM (pChEMBL 5.940000057220459)
Descriptors: MW 286.34, ALogP 4.14, HBA 4, HBD 1, PSA 42.22, QED 0.62
Compound (SMILES): NC(=O)c1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1
InChIKey: OEXRKFFJWABIRQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 336.4, ALogP 1.66, HBA 6, HBD 3, PSA 97.34, QED 0.67
Compound (SMILES): O=C(c1ccc2ncc(-c3cccc(NC4CCNCC4)n3)n2c1)N1CCOCC1
InChIKey: UNHYHZGKNUOCMH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 406.49, ALogP 2.03, HBA 7, HBD 2, PSA 83.79, QED 0.69
Compound (SMILES): Clc1cc2ncn(-c3cccc(NC4CCNCC4)n3)c2cc1Cl
InChIKey: CMGFJRFIZZFQRT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 362.26, ALogP 3.89, HBA 5, HBD 2, PSA 54.77, QED 0.74
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCN(C)CC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: LYYDOKNMJCIZNV-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.05, ALogP 7.08, HBA 5, HBD 2, PSA 71.42, QED 0.29
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: DIPILFAQLQBGGN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCS(=O)(=O)CC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: BOHWGPHRMBIEFW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 551.07, ALogP 6.56, HBA 6, HBD 2, PSA 102.32, QED 0.28
Compound (SMILES): Cc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: UUUYGEMUTWIEJT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Cc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: XSXASYVDBXMZSI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 295.43, ALogP 4.17, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): Clc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: FDLFGCPTRMXATH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.85, ALogP 4.52, HBA 3, HBD 0, PSA 30.71, QED 0.82
Compound (SMILES): O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCCC(c2ccccc2)C1CN1CCCC1
InChIKey: STALPJWOKWGXGL-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.97, ALogP 4.12, HBA 5, HBD 0, PSA 58.69, QED 0.58
Compound (SMILES): COC(=O)c1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c2c1
InChIKey: HKBTUUFXSPWCEI-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 569.62, ALogP 4.86, HBA 5, HBD 2, PSA 85.87, QED 0.24
Compound (SMILES): CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: VXDQDIVHBFUZKI-PGACXJNKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.42, ALogP 3.15, HBA 5, HBD 1, PSA 70.75, QED 0.66
Compound (SMILES): O=C(/C=C/c1cc(F)c(F)c(F)c1)N1CCC(C(CO)N2CCC(c3c[nH]c4ccc(F)cc34)CC2)CC1
InChIKey: WBODQQAWQLKCCK-DAFODLJHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.58, ALogP 5.22, HBA 3, HBD 2, PSA 59.57, QED 0.26
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCN)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KLKGDSNZDPZCMZ-SGDVHKFBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.11
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)NCCNC(C)=O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: WKBUSKLONVNTOQ-PXZSTNMRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 623.11, ALogP 0.89, HBA 10, HBD 6, PSA 183.39, QED 0.1
Compound (SMILES): CC(C)Cc1cn(-c2nc(CC(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: ZIWAQYMGOPJTBK-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.86, ALogP 4.57, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CC(C)Cc1cn(Cc2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: XADIACVNQCRLIJ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 348.86, ALogP 4.7, HBA 4, HBD 1, PSA 55.12, QED 0.73
Compound (SMILES): CC(C)Cc1cn(-c2cccc(C(=O)[O-])n2)c2cc(Cl)ccc12.[Na+]
InChIKey: WBXVYJHMKKGYEA-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.8, ALogP 4.58, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC(C)(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: GHCSPZXAWFRQEZ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 348.86, ALogP 5.03, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC(C)c1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: LSOBXHRWUBFTSJ-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.8, ALogP 4.56, HBA 4, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): FC(F)(F)c1cccnc1N1CCN(Cc2ccccc2)CC1
InChIKey: HTFGIZODUBNSSD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 321.35, ALogP 3.42, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: PJPDEWCQEUIXFC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 385.41, ALogP 2.75, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@H](CO)N3CC(F)(F)F
InChIKey: SVKIYJFOWYPEHJ-ZETCQYMHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 382.26, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BFDHDGZKUIBUCK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.34, ALogP 3.45, HBA 3, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): COc1cc([C@@H]2CC(c3ccccc3O)=NN2C(=S)Nc2ccccc2)ccc1O
InChIKey: WOEUYNMHIPCGSU-IBGZPJMESA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): O=c1cc(C(F)(F)F)c2cc3c(cc2[nH]1)OC[C@@H](CO)N3CC(F)(F)F
InChIKey: SVKIYJFOWYPEHJ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at human androgen receptor in CV1 cells by transcriptional activation assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 382.26, ALogP 2.67, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1
InChIKey: XXIDJQPCNSHLTE-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)cc2)cc1
InChIKey: ABHWTNNCLMPSQE-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.51, ALogP 4.95, HBA 4, HBD 3, PSA 68.09, QED 0.54
Compound (SMILES): O=c1ccn(-c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)cc1
InChIKey: SRPUKECVTBEKNN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 397.46, ALogP 4.65, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(Cl)c2)c1
InChIKey: HVLLPZIYFHPUMI-NSKAYECMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.87, ALogP 3.83, HBA 8, HBD 2, PSA 103.24, QED 0.37
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(C#N)c2)c1
InChIKey: JPNWTWIZJFXVAS-LUOAPIJWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.43, ALogP 3.05, HBA 9, HBD 2, PSA 127.03, QED 0.38
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]ncc2c1
InChIKey: NTGHOCDQFNLSLU-NGYBGAFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 283.3, ALogP 1.66, HBA 7, HBD 3, PSA 114.1, QED 0.5
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2ccccc2)c1
InChIKey: TUVKKBPRVDBWKZ-OPEKNORGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 373.42, ALogP 3.18, HBA 8, HBD 2, PSA 103.24, QED 0.4
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2cnc3ccc(-c4cc[nH]n4)cn23)c1
InChIKey: COCOHAYFJSWFBN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 359.44, ALogP 2.95, HBA 6, HBD 3, PSA 82.93, QED 0.52
Compound (SMILES): c1cc(NC2CCNCC2)nc(-c2cnc3ccc(-c4ccc[nH]4)cn23)c1
InChIKey: ACFAFRHVCXYHOG-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.45, ALogP 3.56, HBA 5, HBD 3, PSA 70.04, QED 0.52
Compound (SMILES): Clc1ccc2c(c1)ncn2-c1cccc(NC2CCNCC2)n1
InChIKey: HIURIZHAYPDGEC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.82, ALogP 3.24, HBA 5, HBD 2, PSA 54.77, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc3ncc(-c4cccc(NC5CCNCC5)n4)n3c2)cn1
InChIKey: DJJBCXGTFRZPIR-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 373.46, ALogP 2.96, HBA 7, HBD 2, PSA 72.07, QED 0.58
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCOCC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: NPZAHEAATZKNPT-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503, ALogP 7.16, HBA 5, HBD 2, PSA 77.41, QED 0.29
Compound (SMILES): Clc1ccc2ncn(-c3cccc(NC4CCNCC4)n3)c2c1
InChIKey: LZDPRDOJKCILIW-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 327.82, ALogP 3.24, HBA 5, HBD 2, PSA 54.77, QED 0.78
Compound (SMILES): Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1
InChIKey: GTBJZZJXCRWFER-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: VUDAYPLDMBOUGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1
InChIKey: QCBITCMHMMZFGC-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.46, ALogP 4.56, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): c1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1
InChIKey: CXEWZZRORHISQU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 281.4, ALogP 3.86, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1
InChIKey: JHVLIEDMRZFYKF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11-beta-HSD1 by SPA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 299.39, ALogP 4, HBA 3, HBD 0, PSA 30.71, QED 0.84
Compound (SMILES): Cc1cc2ncc(=O)n(CC(=O)N3CCCC(c4ccccc4)C3CN3CCOCC3)c2cc1C
InChIKey: HOXGYLKYFIXRJK-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]hU-2 from human recombinant Urotensin 2 receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.61, ALogP 3.12, HBA 6, HBD 0, PSA 67.67, QED 0.57
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S
InChIKey: TUQJXQLTYBPFIW-QXYPORFMSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 61420 nM (pChEMBL 4.210000038146973)
Descriptors: MW 309.37, ALogP 2.51, HBA 5, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O
InChIKey: GVTRUVGBZQJVTF-YJYMSZOUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activation of human mu opioid receptor expressed in HEK293a cells co-expressing YFP-labelled alphai1 and CFP-labelled beta1gamma2 Gi subunits assessed as Gi protein activation by fluorescence resonance energy transfer
Measurement: EC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 327.38, ALogP 1.94, HBA 5, HBD 1, PSA 59, QED 0.9
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: HUSXFCUWEMVFSQ-MOSHPQCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
InChIKey: RATSDBSYQJWTGX-MOSHPQCFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of lymphoid specific tyrosine phosphatase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 461.5, ALogP 4.16, HBA 6, HBD 2, PSA 108.71, QED 0.53
Compound (SMILES): COc1ccc2c(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5cc(F)c(F)c(F)c5)CC4)CC3)c[nH]c2c1
InChIKey: GHSCWZUANKDCMT-GORDUTHDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.61, ALogP 5.09, HBA 4, HBD 2, PSA 68.8, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)c(C)c1
InChIKey: TYNCKJHZTHKMLM-BKUYFWCQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 475.53, ALogP 4.47, HBA 6, HBD 2, PSA 108.71, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1ccc2[nH]cc(C3CCN(C(CO)C4CCN(C(=O)/C=C/c5ccc(Cl)c(Cl)c5)CC4)CC3)c2c1
InChIKey: NSPIJDJLOBXXMH-XVNBXDOJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding affinity at human CCR2 receptor
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 619.62, ALogP 5.34, HBA 5, HBD 3, PSA 105.74, QED 0.3
Compound (SMILES): CC1(C)CC(NC(=S)Nc2ccc(S(=O)(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)CC(C)(C)N1[O]
InChIKey: WWWOWFYASSQPNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by CO2 hydration stopped-flow assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 568.77, ALogP 2.51, HBA 6, HBD 4, PSA 153.53, QED 0.35
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NOC)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IDFINWOKYJJUJZ-RGUAOFKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.78, ALogP -0.52, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(C#CCCCC(=O)O)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: HQMYBQYXNBGGQE-LXILBCFHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 538.99, ALogP 1.73, HBA 9, HBD 5, PSA 162.49, QED 0.16
Compound (SMILES): CC(C)Cc1cn(-c2ccc(C(=O)[O-])s2)c2cc(Cl)ccc12.[Na+]
InChIKey: RXKVZVUTTDRRQM-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.84, ALogP 5.24, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: YREVRKNBIMSBSA-JIGPFOKVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 581.08, ALogP 0.72, HBA 10, HBD 6, PSA 180.31, QED 0.15
Compound (SMILES): O=C([O-])c1csc(-n2cc(Cc3ccccc3)c3ccc(Cl)cc32)n1.[Na+]
InChIKey: SFPSWSPZEMGBOD-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against human EP1 receptor expressed in CHOK1 cells assessed as inhibition of PGE2-induced intracellular calcium mobilization by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 368.85, ALogP 5.03, HBA 4, HBD 1, PSA 55.12, QED 0.55
Compound (SMILES): CC(C)Cc1cn(-c2ccc(C(=O)[O-])o2)c2cc(Cl)ccc12.[Na+]
InChIKey: IXUKGDLNDPHZIB-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.77, ALogP 4.77, HBA 3, HBD 1, PSA 55.37, QED 0.75
Compound (SMILES): O=C([O-])c1cccc(Nc2ccccc2OCc2ccccc2)n1.[Na+]
InChIKey: AMPAXZFJRALOHL-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 320.35, ALogP 4.1, HBA 4, HBD 2, PSA 71.45, QED 0.72
Compound (SMILES): CC(C)Cc1cn(-c2nc(C(=O)[O-])cs2)c2cc(Cl)ccc12.[Na+]
InChIKey: MHWLTFVCTHSYTI-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 334.83, ALogP 4.64, HBA 4, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): CC#CCn1c(NC[C@H](C)N)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: HYBQECPBYZXFJO-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.49, ALogP 1.68, HBA 9, HBD 2, PSA 116.54, QED 0.46
Compound (SMILES): CC(C)COc1ccc(Cl)cc1Cc1cccc(C(=O)[O-])n1.[Na+]
InChIKey: CAZPOCQNDDDFJU-UHFFFAOYSA-M
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHOK1 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.79, ALogP 4.06, HBA 3, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CC#CCn1c(N2CCCNCC2)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: DZPZVLKXEXASCW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.53, ALogP 1.72, HBA 9, HBD 1, PSA 93.76, QED 0.48
Compound (SMILES): CC#CCn1c(NCCN)nc2cnn(Cc3nc(C)c4ccccc4n3)c(=O)c21
InChIKey: XQXLKLOWYXOIOJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.46, ALogP 1.29, HBA 9, HBD 2, PSA 116.54, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SNZCYYQNLVCJFM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.33, ALogP 3.06, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: NSUZCIGHIVTQTG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 372.53, ALogP 3.8, HBA 3, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CC#CCn1c(C(=O)N(C)Cc2cccc3ccccc23)cnc1N1CCCC(N)C1
InChIKey: PCTLTKYZJGDNFD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.54, ALogP 3.26, HBA 5, HBD 1, PSA 67.39, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: RNOYTDIICXQMFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 assessed as conversion of [3H]cortisone to [3H]cortisol by SPA assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.38, ALogP 2.61, HBA 4, HBD 0, PSA 53.51, QED 0.83
Compound (SMILES): CC#CCn1c(C(=O)NCc2nc(C)cc3ccccc23)cnc1N1CCCC(N)C1
InChIKey: NWJTZYFACPAZNQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells after 1 hr
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 416.53, ALogP 2.62, HBA 6, HBD 2, PSA 89.07, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)N2N=C(c3ccccc3O)C[C@H]2c2ccc(O)cc2)cc1
InChIKey: LQFZFLSNDAAILJ-NRFANRHFSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): COc1ccccc1NC(=S)N1N=C(c2ccccc2O)C[C@H]1c1ccc(O)cc1
InChIKey: BDUZLGUAHMCFSZ-FQEVSTJZSA-N
Target: AMP-binding enzyme family protein (SINGLE PROTEIN), Yersinia pestis
UniProt: Q56950
Assay: Inhibition of Yersinia pestis YbtE assessed as incorporation of [3H]salicyl group to HMWP2 protein
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 419.51, ALogP 4.65, HBA 5, HBD 3, PSA 77.32, QED 0.53
Compound (SMILES): CO/N=C/c1c(N)ncnc1NCc1ccc(F)c(Cl)c1
InChIKey: ZWFYXFAJZVJGKQ-CGOBSMCZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.73, ALogP 2.44, HBA 6, HBD 2, PSA 85.42, QED 0.65
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1ccc(F)c(Cl)c1
InChIKey: LIQFDQDQUXXTBU-BLLMUTORSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.7, ALogP 2.58, HBA 6, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): CO/N=C/c1c(N)ncnc1Nc1cccc(Br)c1
InChIKey: OCXORRCMDXTOHV-UBKPWBPPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 322.17, ALogP 2.55, HBA 6, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4cccc(NC5CCNCC5)n4)n3c2)cn1
InChIKey: SGWQLKZDRSCUTH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 400.49, ALogP 3.63, HBA 7, HBD 2, PSA 76.37, QED 0.53
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H]2CN(c3nccc(C(F)(F)F)n3)C[C@@H]2C(=O)O)cc1
InChIKey: ABIFPJDABNXEMK-GGAORHGYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma expressed in HEK293 cells assessed as luciferase activity by GAL4 transactivation assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 552.55, ALogP 5.46, HBA 7, HBD 1, PSA 101.58, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C3CCCCC3)cc2)n(-c2ccccc2Cl)n1
InChIKey: JLECKXIIVSFDQR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.03, ALogP 8.32, HBA 4, HBD 2, PSA 68.18, QED 0.28
Compound (SMILES): CCCOC(=O)N1C=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C(C(=O)O)CC1
InChIKey: PEQYJQCGWJYJFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at human PPARalpha by fluorescence polarization
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 504.58, ALogP 5.65, HBA 6, HBD 1, PSA 102.1, QED 0.38
Compound (SMILES): CCc1ccccc1-n1nc(C)cc1Oc1ccccc1NC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: BLOWXIFVYOKSMX-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.64, ALogP 8.23, HBA 4, HBD 2, PSA 68.18, QED 0.27