lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PHNIZRRXPZSKNO-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.45, ALogP 4.25, HBA 4, HBD 3, PSA 96.53, QED 0.37
Compound (SMILES): CC(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OTIOSOBDNHBCJE-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.37, ALogP 4.38, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XHZFXJABBNCOGA-CENDIDJXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.4, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): COC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: FYCKECLVDMSDHA-CYGHRXIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.33, ALogP 2.9, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: JPGDXISNZNIJDY-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 544.47, ALogP 3.22, HBA 4, HBD 3, PSA 118.36, QED 0.46
Compound (SMILES): CCn1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1C
InChIKey: MOEVSZLXVRJHOO-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 497.44, ALogP 4.1, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): Cc1nc(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)[nH]c1C
InChIKey: GKKZDTJVSJYQAP-KOUHRCEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 483.41, ALogP 3.91, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(N)=O
InChIKey: KUWRROVJPNSMMO-YRSMIWHRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 432.32, ALogP 2.21, HBA 3, HBD 3, PSA 101.29, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: QQQWCLQZKFPKNP-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 460.42, ALogP 3.67, HBA 3, HBD 2, PSA 61.44, QED 0.58
Compound (SMILES): CCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XRPLHBJBJFACLR-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 431.37, ALogP 4.52, HBA 2, HBD 2, PSA 58.2, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SVBGPFIMGCWHQU-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 546.51, ALogP 5.03, HBA 4, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): CC(C)CCN1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: XAZNNAQOSQWEIB-OLKYXYMISA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 514.51, ALogP 4.84, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C(NCCc1ccccn1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: NPNRCBTVRRGBQH-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 466.38, ALogP 3.97, HBA 3, HBD 2, PSA 71.09, QED 0.63
Compound (SMILES): CC(C)(CNC(=O)OC(C)(C)C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UUZDYRZUSVZZLV-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 546.51, ALogP 4.88, HBA 4, HBD 3, PSA 96.53, QED 0.42
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XMUYZMGUNOQDSJ-KKSHJYNMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.4, ALogP 5.04, HBA 4, HBD 2, PSA 76.02, QED 0.48
Compound (SMILES): O=C(NC1CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: ACRIATSTVBULTF-YLFCFFPRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.3, ALogP 3.49, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): CCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: JWGFOLSRGSVAOC-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.35, ALogP 4.13, HBA 2, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): CCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KHAQGDNHBDXCFA-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.4, ALogP 4.91, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CCn1nc(C)cc1CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: USZVEXKAIBRPLA-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 497.44, ALogP 4.1, HBA 4, HBD 2, PSA 76.02, QED 0.57
Compound (SMILES): O=C(NCC(c1ccccc1)N1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: MNUMGQYFYORVLC-UXYYBULGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 550.5, ALogP 4.41, HBA 4, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): CCN(CC)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PFNXUJAJXXNCSW-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.44, ALogP 4.06, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SYJMPFBNQNKYHP-RFQIGKHKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 544.49, ALogP 4.73, HBA 4, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): O=C(NCCN1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: IFINPODDGVOTPE-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 474.4, ALogP 2.66, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): NC(=O)C1CCCCC1NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SUFJAPSZNMGYPC-WHLDVIERSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.41, ALogP 3.38, HBA 3, HBD 3, PSA 101.29, QED 0.56
Compound (SMILES): CC(NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(=O)N1CCCCC1
InChIKey: CQCBNVSCSQOJHF-ZHJZXUGASA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 500.44, ALogP 3.73, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WHEKMIGHAYLVBB-BKKFENPESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 534.5, ALogP 5, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCCCCCN(C)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KZCIQPWUDAUAEE-DOIPELPJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 459.43, ALogP 5.25, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CC(C)(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: WGHONYOAKAOZRZ-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 445.4, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.64
Compound (SMILES): CN1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: MGKFBXGTJBPRSJ-MTQWCTHYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 458.4, ALogP 3.43, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: GXMLKKHQGPKWOT-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 488.43, ALogP 3.05, HBA 4, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): Cc1[nH]ncc1CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: QOBVQKSISVDCEA-PLACYPQZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 483.41, ALogP 4, HBA 3, HBD 3, PSA 86.88, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: KTLPLRIWQVKVKD-KOUHRCEDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 503.44, ALogP 4.45, HBA 4, HBD 2, PSA 84.5, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)CNc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1
InChIKey: QTBZADNVTHLEDV-PZXVYJQKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 580.52, ALogP 5.29, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): CCCN(CC1CC1)C(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: XFIXFCBHFKYKJL-DOIPELPJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.41, ALogP 4.86, HBA 2, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: SBBUIUPRLBAKJF-KAOXLYBCSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 558.52, ALogP 4.98, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): O=C(NC1CCCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: BPZTVGSXIDFTRG-IYWMVGAKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 443.39, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIKey: UOIIJBIFXZYOJN-DXBBTUNJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.49, ALogP 4.73, HBA 4, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SAQYDNJUPAKZDR-MLBCHFTJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 508.42, ALogP 3.43, HBA 3, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): CNC(=O)[C@H](NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1)C(C)(C)C
InChIKey: YNCNAFZKPANFTE-VHPHOLNESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 488.43, ALogP 3.49, HBA 3, HBD 3, PSA 87.3, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)cc1
InChIKey: GUXBHBZVWPPQHF-ZFFYZDHPSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 580.52, ALogP 5.56, HBA 4, HBD 3, PSA 96.53, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC(NC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIKey: INCSEAIAYIQLRK-MTQWCTHYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 516.44, ALogP 3.95, HBA 4, HBD 2, PSA 87.74, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CCNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)C1
InChIKey: WAHBMZWURNRRBS-PQMZZMCRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 572.54, ALogP 5.37, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): COC[C@H](Cc1ccccc1)NC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SSTIAMPAEKIHOV-QJUOVVKFSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 509.44, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2)c1CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: OMPGWJFYNJBTJZ-UEQSERJNSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 532.44, ALogP 5.5, HBA 4, HBD 2, PSA 84.23, QED 0.41
Compound (SMILES): NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: SPKNGNXXNHURBS-YALNPMBYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 434.33, ALogP 2.43, HBA 3, HBD 3, PSA 101.29, QED 0.64
Compound (SMILES): COCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: PFJQDTUSLSNREM-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 435.36, ALogP 3.59, HBA 3, HBD 2, PSA 67.43, QED 0.64
Compound (SMILES): O=C(NCC1CCCO1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: OLECLCHXMJTHKD-BMSWRWNDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.37, ALogP 3.74, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): O=C(NCCN1CCNC1=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: BFGWEZDDHDCMQF-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 475.39, ALogP 2.58, HBA 3, HBD 3, PSA 90.54, QED 0.59
Compound (SMILES): O=C(NC1CC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C21CC1
InChIKey: XUBCOECWTHVDEM-YLFCFFPRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.32, ALogP 3.72, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): NCCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: PYKQFMTWCSFAKN-FCGDIQPGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 446.39, ALogP 3.46, HBA 3, HBD 3, PSA 84.22, QED 0.42
Compound (SMILES): O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: DZDGTXGARURRNV-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 486.45, ALogP 4.21, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): O=C(NC1CCNCC1)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: SHZDYLACWPFHQX-WJFTUGDTSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 444.37, ALogP 3.08, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CC(C)CNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: VQMYKTVEJBDICB-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 417.35, ALogP 3.99, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: MXAUXQJFMGNYJF-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 432.36, ALogP 3.07, HBA 3, HBD 3, PSA 84.22, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIKey: UKMDUPHLMRXEFD-XMTFNYHQSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 432.36, ALogP 2.89, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): NCc1cccc(CNC(=O)[C@H]2[C@H](C(=O)Nc3ccc(Br)cc3)[C@@H]3C=C[C@H]2C32CC2)c1
InChIKey: ZCRMYCHGEIMAON-CIAFKFPVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human recombinant ALX receptor expressed in HEK293 cells co-expressing G-protein Galpha16 assessed as effect on calcium response by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 480.41, ALogP 3.99, HBA 3, HBD 3, PSA 84.22, QED 0.55
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1Cl
InChIKey: BTFODKRCTRNFKX-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.72, ALogP 2.73, HBA 5, HBD 1, PSA 56.27, QED 0.92
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCC
InChIKey: QZUBRJHMIXSERC-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.34, ALogP 2.51, HBA 6, HBD 2, PSA 68.3, QED 0.84
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1Br
InChIKey: QKDXFJSYRGTXCW-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 312.17, ALogP 2.84, HBA 5, HBD 1, PSA 56.27, QED 0.94
Compound (SMILES): CNc1nc2cc(OC)c(OC)cc2nc1Cl
InChIKey: DAQRWHZMZJVEQO-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 253.69, ALogP 2.34, HBA 5, HBD 1, PSA 56.27, QED 0.91
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NC
InChIKey: ZMPPAEBFSDALTD-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.31, ALogP 2.12, HBA 6, HBD 2, PSA 68.3, QED 0.86
Compound (SMILES): COc1cc2nc(Br)c(NCCN3CCN(C)CC3)nc2cc1OC
InChIKey: KVUSJWQKXOWIHC-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 16430 nM (pChEMBL 4.78000020980835)
Descriptors: MW 410.32, ALogP 2.07, HBA 7, HBD 1, PSA 62.75, QED 0.78
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCc1cccnc1
InChIKey: CMRKVNNHSDMTIK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.4, ALogP 3.09, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCc1ccncc1
InChIKey: JFJVUZGPWJKUGE-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.4, ALogP 3.09, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCc1ccccn1
InChIKey: ZERUATFYGAQQBM-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 339.4, ALogP 3.09, HBA 7, HBD 2, PSA 81.19, QED 0.68
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCCCN1CCCC1
InChIKey: ADMHZHMXKQZBID-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 359.47, ALogP 2.98, HBA 7, HBD 2, PSA 71.54, QED 0.67
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCCCN1CCCC1=O
InChIKey: SUVJUICGEAFXEP-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 373.46, ALogP 2.5, HBA 7, HBD 2, PSA 88.61, QED 0.65
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCCc1ccncc1
InChIKey: UKKBXXOUTJWMLX-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 353.43, ALogP 3.13, HBA 7, HBD 2, PSA 81.19, QED 0.64
Compound (SMILES): CCNc1nc2cc(OC)c(OC)cc2nc1NCCc1ccccn1
InChIKey: LXHGMWGZQRZOTI-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.43, ALogP 3.13, HBA 7, HBD 2, PSA 81.19, QED 0.64
Compound (SMILES): COc1cc2nc(NCc3cccnc3)c(-c3ccncc3)nc2cc1OC
InChIKey: DQXZHXWTJBKVHQ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 373.42, ALogP 3.72, HBA 7, HBD 1, PSA 82.05, QED 0.55
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1Cl
InChIKey: JVJITJMJPWNPHC-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 272.13, ALogP 3.38, HBA 4, HBD 1, PSA 47.04, QED 0.93
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1NCc1cccnc1
InChIKey: HJXPXWDYTARUDZ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 343.82, ALogP 3.73, HBA 6, HBD 2, PSA 71.96, QED 0.71
Compound (SMILES): CCNc1nc2cc(O)c(Cl)cc2nc1NCC
InChIKey: ITYPHGZIVOHPIP-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 266.73, ALogP 2.85, HBA 5, HBD 3, PSA 70.07, QED 0.79
Compound (SMILES): C#CCOc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIKey: AWSVSTRUGYILJJ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.78, ALogP 3.16, HBA 5, HBD 2, PSA 59.07, QED 0.8
Compound (SMILES): CCNc1nc2cc(Cl)c([N+](=O)[O-])cc2nc1NCC
InChIKey: RDBXEXPGOKNZLK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 295.73, ALogP 3.06, HBA 6, HBD 2, PSA 92.98, QED 0.65
Compound (SMILES): CCN(CC)c1nc2cc(Cl)c(N)cc2nc1N
InChIKey: BPNLPVQTEVQJKT-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 265.75, ALogP 2.29, HBA 5, HBD 2, PSA 81.06, QED 0.83
Compound (SMILES): CCNc1nc2cc(Cl)c(NC(C)=O)cc2nc1NCC
InChIKey: IFCVATRHBUMIOX-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.79, ALogP 3.11, HBA 5, HBD 3, PSA 78.94, QED 0.79
Compound (SMILES): CCNc1nc2cc(Cl)c(C#N)cc2nc1NCC
InChIKey: BBIXVRMJCBOHCO-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 275.74, ALogP 3.02, HBA 5, HBD 2, PSA 73.63, QED 0.9
Compound (SMILES): CCNc1nc2cc(Cl)c(C#N)cc2nc1NCc1cccnc1
InChIKey: XATJLMLNXUCHSW-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.8, ALogP 3.59, HBA 6, HBD 2, PSA 86.52, QED 0.74
Compound (SMILES): CCNc1nc2cc(Cl)c(C#N)cc2nc1NCCN1CCN(C)CC1
InChIKey: LQAUESUVBWMXIY-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 373.89, ALogP 2.25, HBA 7, HBD 2, PSA 80.11, QED 0.8
Compound (SMILES): CCNc1nc2cc(Cl)c(OC(F)(F)F)cc2nc1NCC
InChIKey: DHQSHDHBJBVWHK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 334.73, ALogP 4.05, HBA 5, HBD 2, PSA 59.07, QED 0.86
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1NCCN1CCN(C)CC1
InChIKey: CSJQTHDEHLCRBS-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.91, ALogP 2.38, HBA 7, HBD 2, PSA 65.55, QED 0.77
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1NCCCN1CCN(C)CC1
InChIKey: AMWGPRUNCSRBBP-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 392.94, ALogP 2.77, HBA 7, HBD 2, PSA 65.55, QED 0.67
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1NCCCN1CCCC1
InChIKey: HOJCENDEYQMRRC-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.89, ALogP 3.62, HBA 6, HBD 2, PSA 62.31, QED 0.7
Compound (SMILES): CCNc1nc2cc(OC)c(Cl)cc2nc1NC(C)CCCN(CC)CC
InChIKey: IHZDAOVTULYOLJ-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.96, ALogP 4.65, HBA 6, HBD 2, PSA 62.31, QED 0.58
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCO)cc2nc1NCC
InChIKey: BLVWWNQDTVYFOF-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 318.81, ALogP 2.88, HBA 5, HBD 3, PSA 70.07, QED 0.74
Compound (SMILES): C#Cc1cc2nc(NCC)c(NCC)nc2cc1Cl
InChIKey: DSFFTCPBSOCHLK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 274.75, ALogP 3.13, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCC(C)O)cc2nc1NCC
InChIKey: NUKFJQUPCJJTIE-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 332.84, ALogP 3.27, HBA 5, HBD 3, PSA 70.07, QED 0.73
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCCO)cc2nc1NCC
InChIKey: HGDHZOOHGFUMSM-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 332.84, ALogP 3.27, HBA 5, HBD 3, PSA 70.07, QED 0.56
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CC3CC3)cc2nc1NCC
InChIKey: IIGHRHAOUOYXEV-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 314.82, ALogP 3.91, HBA 4, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCN3C(=O)c4ccccc4C3=O)cc2nc1NCC
InChIKey: CGWOZMMSVNHWGU-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 447.93, ALogP 4.18, HBA 6, HBD 2, PSA 87.22, QED 0.44
Compound (SMILES): CCNc1nc2cc(Cl)c(C#CCCN)cc2nc1NCC
InChIKey: JRAUKDUVGBFWSK-UHFFFAOYSA-N
Target: Phosphoglycerate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00558
Assay: Inhibition of PGK1 (unknown origin) pre-incubated with enzyme before 3-phosphoglycerate substrate addition and incubated for 30 mins in presence of NADH and ATP by glyceraldehyde P-dehydrogenase coupling based NADH fluorescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 317.82, ALogP 2.85, HBA 5, HBD 3, PSA 75.86, QED 0.74