lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NJVFOFMHUJJIMB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 517.65, ALogP 6.27, HBA 6, HBD 1, PSA 76.07, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DOWMHKGEUBGVCN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 531.67, ALogP 6.66, HBA 6, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: NMXUKCANMSBQDR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 545.7, ALogP 7.05, HBA 6, HBD 1, PSA 76.07, QED 0.24
Compound (SMILES): N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: ZPPXQVFYCAJAFB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 464.57, ALogP 6.74, HBA 5, HBD 1, PSA 65.72, QED 0.33
Compound (SMILES): Oc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RIUHJWNFKOJLRS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 455.55, ALogP 6.58, HBA 5, HBD 2, PSA 62.16, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LXRGAVBXYQAUEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 455.55, ALogP 6.58, HBA 5, HBD 2, PSA 62.16, QED 0.33
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: KZGJWJJJDKPFMH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 510.63, ALogP 6.57, HBA 5, HBD 1, PSA 62.24, QED 0.29
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)cc3)ccc2c1
InChIKey: CGNLKIUQLVMBMO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(F)c3)ccc2c1
InChIKey: ZPECPOOQJUIDLY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 457.55, ALogP 7.01, HBA 4, HBD 1, PSA 41.93, QED 0.32
Compound (SMILES): Oc1ccc2c(Oc3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(F)c(F)c3)ccc2c1
InChIKey: RCVOOQFPOXBKPQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 475.54, ALogP 7.15, HBA 4, HBD 1, PSA 41.93, QED 0.31
Compound (SMILES): O=S1(=O)CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: PRSCKUYRGQJIGJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 493.63, ALogP 5.4, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): O=S1(=O)CCC(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: UGWRDFFACAHWMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.64, ALogP 5.49, HBA 6, HBD 1, PSA 76.07, QED 0.47
Compound (SMILES): CS(=O)(=O)C1CC=C(c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)CC1
InChIKey: XTQWBGVHINEJTO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from human recombinant ERalpha
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 521.68, ALogP 6.18, HBA 6, HBD 1, PSA 76.07, QED 0.38
Compound (SMILES): Cc1ccc2ccc(-c3ccccc3)cc2n1
InChIKey: FGRQGIBMKYGMEX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 219.29, ALogP 4.21, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C#N)c3)cc2n1
InChIKey: RPEUOKKTGONULE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Activity at rat mGlu5 receptor expressed in CHO cells assessed as inhibition of quisqualate-stimulated calcium mobilization by FLIPR assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): Cc1ccc2ccc(-c3cnccn3)cc2n1
InChIKey: ZFLFXRKNLFKFDI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Cc1ccc2ccc(-c3ncccn3)cc2n1
InChIKey: PEKCNVVIKFMUKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 221.26, ALogP 3, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): COc1ccnc(-c2ccc3ccc(C)nc3c2)n1
InChIKey: RMLLQYDXXOIJNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 251.29, ALogP 3.01, HBA 4, HBD 0, PSA 47.9, QED 0.7
Compound (SMILES): COc1cc(OC)nc(-c2ccc3ccc(C)nc3c2)n1
InChIKey: BWVPGOLPFZULHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 281.31, ALogP 3.02, HBA 5, HBD 0, PSA 57.13, QED 0.74
Compound (SMILES): Cc1cc(C)nc(-c2ccc3ccc(C)nc3c2)n1
InChIKey: QOOQRVAAEYZPDS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 249.32, ALogP 3.62, HBA 3, HBD 0, PSA 38.67, QED 0.66
Compound (SMILES): Cc1nc2cc(-c3cccc(Cl)c3)ccc2s1
InChIKey: WBDJEDDAVTWHSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 43390 nM (pChEMBL 4.360000133514404)
Descriptors: MW 259.76, ALogP 4.93, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1cccc(-c2ccc3sc(C)nc3c2)c1
InChIKey: ULSQNXQBDLUMLN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 43050 nM (pChEMBL 4.369999885559082)
Descriptors: MW 255.34, ALogP 4.28, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1nc2cc(-c3cccc(C#N)c3)ccc2s1
InChIKey: QCTQEXSACACMOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 250.33, ALogP 4.14, HBA 3, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): Cc1nc2nc(-c3ccccc3)sc2cc1-c1ccccc1
InChIKey: XGSUQKALFMLORZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 33480 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.4, ALogP 5.33, HBA 3, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Cc1nc2nc(-c3ccccc3)sc2cc1-c1cccs1
InChIKey: LKFQKQKZJHURIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 5.4, HBA 4, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)[nH]c2n1
InChIKey: OZGGWNLOCZYTMP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2n1
InChIKey: FXMURPZYYFYKLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): Cc1ccc2c(n1)nc(-c1ccccc1)n2Cc1ccccc1
InChIKey: MQLSGUHGFKKAIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 4.46, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): CC(C)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: LSMUQPOCAXNDRJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 487.67, ALogP 8.05, HBA 5, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: QQOLSZOGLJIRPW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estradiol from human recombinant ERbeta
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.7, ALogP 6.72, HBA 7, HBD 1, PSA 76.07, QED 0.26
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): O=C(O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)O)cc34)c2c1
InChIKey: WMOTXJFYJGHGHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP 3.64, HBA 2, HBD 4, PSA 106.18, QED 0.46
Compound (SMILES): CC1=C(c2ccc(C#N)c(Cl)c2C)C(=O)N2CC[C@H](O)[C@@H]12
InChIKey: NEHDVDXRTNOXMK-SWLSCSKDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from androgen receptor expressed in MDA-MB-453 cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 302.76, ALogP 2.27, HBA 3, HBD 1, PSA 64.33, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: UBAAMKRAOLDWBF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.71, ALogP 6.11, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: OJVUOPKFXPMGGA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 547.69, ALogP 6.39, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CCCCCC(C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: ZSVOQOFSUFNFFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 567.82, ALogP 7.53, HBA 3, HBD 2, PSA 61.44, QED 0.2
Compound (SMILES): CCC(C(=O)NCCCN1CCC(c2cccc(NC(=O)C(C)C)c2)CC1)(c1ccccc1)c1ccccc1
InChIKey: GDXCCQORISFUQU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 525.74, ALogP 6.36, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(C)(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: ZOASIUKCAYWMLK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 511.71, ALogP 5.97, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1
InChIKey: FEDJKFPVWLWPSG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 566.57, ALogP 7.11, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NC(=O)c1ccccc1)C(=O)O
InChIKey: VFVGVPLUVIXFKU-GVAUOCQISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 575.62, ALogP 2.29, HBA 8, HBD 4, PSA 159.19, QED 0.24
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCCCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: OCZOHPQRIJVMGG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 539.76, ALogP 6.97, HBA 3, HBD 2, PSA 61.44, QED 0.23
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: MQQZLHMZAFVDKC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.66, ALogP 6.08, HBA 3, HBD 2, PSA 61.44, QED 0.31
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): COC(=O)N1C[C@H](OCC(=O)NC[C@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: WKXPTLWKGRAHCK-HBMCJLEFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 577.66, ALogP 1.19, HBA 9, HBD 4, PSA 176.26, QED 0.29
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: HNKFTNWKBPAXKF-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 651.79, ALogP 2.59, HBA 8, HBD 4, PSA 167.03, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(CCCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: JQEZMOGAXNWFSH-NHKHRBQYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 637.8, ALogP 3.06, HBA 8, HBD 4, PSA 149.96, QED 0.19
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@H]2CN[C@H](CNc3ccccn3)C2)C(=O)O)c(C)c1
InChIKey: QHCIXBBIFMPYIS-ZCNNSNEGSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 519.62, ALogP 0.71, HBA 8, HBD 5, PSA 158.75, QED 0.27
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: VSKUPRJZZDVXEM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 483.66, ALogP 5.41, HBA 3, HBD 2, PSA 61.44, QED 0.43
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cc(Cl)ccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: DLORZJRWPLTLNY-VJGNERBWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 688.2, ALogP 3.42, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3cccc(C)n3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: BNEDPHPIEQKOBX-IARZGTGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 667.78, ALogP 3.07, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: JFSBFNPKAYOILM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 497.68, ALogP 5.8, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: IOQFNNLRGSGBGO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.71, ALogP 6.19, HBA 3, HBD 2, PSA 61.44, QED 0.3
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: PZSAAJDAUJLGEO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.74, ALogP 6.58, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): CC(C)C(=O)Nc1cc(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(F)cc1F
InChIKey: PHZFASCDZWDOQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 569.64, ALogP 6.36, HBA 3, HBD 2, PSA 61.44, QED 0.22
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): CC(C)C(=O)Nc1c(F)cc(F)c(C2CCN(CCCNC(=O)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1F
InChIKey: KUQDULHGSFIYPI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.63, ALogP 6.49, HBA 3, HBD 2, PSA 61.44, QED 0.21
Compound (SMILES): Cc1ccc(C2CCN(CCCNC(=O)C(c3ccccc3)c3ccccc3)CC2)cc1NC(=O)C(C)C
InChIKey: GMRMXYCDJXDFFA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 511.71, ALogP 6.11, HBA 3, HBD 2, PSA 61.44, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: INMZLZRTJQLJQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 527.71, ALogP 5.21, HBA 4, HBD 3, PSA 81.67, QED 0.32
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha-5-beta-1 receptor by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to human integrin alpha5beta1 extracellular domain incubated for 1 hr by competitive ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccccc2)CC1
InChIKey: NJJVZQKTUZLDJG-QFIPXVFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 449.64, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@H](C)c2ccccc2)CC1
InChIKey: NJJVZQKTUZLDJG-JOCHJYFZSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 449.64, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@@H](C)c2ccc(F)cc2)CC1
InChIKey: AFEOXYGIEXXWKX-NRFANRHFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 467.63, ALogP 5.22, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)[C@H](C)c2ccc(F)cc2)CC1
InChIKey: AFEOXYGIEXXWKX-OAQYLSRUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.63, ALogP 5.22, HBA 3, HBD 2, PSA 61.44, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIKey: MEPMSZIBYJDWKM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 521.72, ALogP 6.32, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(CCCNC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIKey: BMVZQYRVHRLKTR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 507.69, ALogP 5.93, HBA 3, HBD 2, PSA 61.44, QED 0.41
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
InChIKey: BHZIXCXGFDVCEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: HLHWPILWJFQPRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: IYNGJYKTRDXUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: CHWARMCOUPSGEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.97, ALogP 5.7, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: RZGXJNCOBNXAPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.63, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNJJEMOMRQCJFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 452.45, ALogP 5.35, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: NWOQGTFCVBLDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.45, ALogP 5.23, HBA 7, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: VKQSDPFDBIOVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 510.56, ALogP 6.48, HBA 7, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cerebral cortex homogenates after 4 hrs by liquid scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1cc(COc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
InChIKey: VPQTWQRHEYLDMH-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of Plasmodium falciparum LDH
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 429.34, ALogP 1.81, HBA 8, HBD 4, PSA 172.6, QED 0.42
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)cc1
InChIKey: PMHWARUWSJBSPK-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 413.34, ALogP 1.84, HBA 7, HBD 4, PSA 163.37, QED 0.44
Compound (SMILES): N#Cc1cc(CCOc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
InChIKey: PXBBGVBSWVBFNE-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.35, ALogP 1.71, HBA 8, HBD 4, PSA 187.16, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIKey: PEWNPFQOJLWZAH-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of Plasmodium falciparum LDH
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 532.51, ALogP 3.08, HBA 8, HBD 4, PSA 164.4, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
InChIKey: NNFRKDPIXARSJH-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of Plasmodium falciparum LDH
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 557.52, ALogP 2.95, HBA 9, HBD 4, PSA 188.19, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIKey: MLDHFNNJFGENAK-UHFFFAOYSA-N
Target: Lactate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q0PJ46
Assay: Inhibition of Plasmodium falciparum LDH
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 562.53, ALogP 3.09, HBA 9, HBD 4, PSA 173.63, QED 0.21
Compound (SMILES): O=C1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-IFMALSPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BDTNDASRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BHIFYINESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): C=C1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=C1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-YFXJRYMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NMNUPHIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): Cn1cc(CNC(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)c2ccccc21
InChIKey: JIEOEIZSHKALAP-SOFGYWHQSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 360.42, ALogP 2.79, HBA 4, HBD 2, PSA 76.02, QED 0.7
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)n2)cc1
InChIKey: XZCGZPPAYIVBHM-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 721.69, ALogP 7.02, HBA 8, HBD 3, PSA 138.84, QED 0.14
Compound (SMILES): O=C(NCc1ncc(-c2ccccc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: LBPFTVJCIOEKBZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 408.51, ALogP 4.4, HBA 6, HBD 3, PSA 95.59, QED 0.44
Compound (SMILES): O=C(NCc1ncc(-c2ccc(Br)cc2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: MFSINKBDWRCDSR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli enoyl-ACP reductase FabI
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 487.41, ALogP 5.16, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C(NCc1ncc(-c2cccc(Br)c2)[nH]1)Nc1ncc(Sc2ccccn2)s1
InChIKey: HLBSBLRJTFAANP-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 487.41, ALogP 5.16, HBA 6, HBD 3, PSA 95.59, QED 0.35
Compound (SMILES): O=C([O-])COc1ccc(-c2cnc(CNC(=O)Nc3ncc(Sc4ccccn4)s3)[nH]2)cc1.[Na+]
InChIKey: ILQQBNNDEAGJMV-UHFFFAOYSA-M
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 482.55, ALogP 3.86, HBA 8, HBD 4, PSA 142.12, QED 0.28
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1Cc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChIKey: QDYWRECQRZXQFY-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 658.41, ALogP 7.03, HBA 6, HBD 3, PSA 104.7, QED 0.17
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1/C=C/c1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChIKey: WLNVGKRQVWGAJQ-PKNBQFBNSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 670.42, ALogP 7.61, HBA 6, HBD 3, PSA 104.7, QED 0.16
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChIKey: OLVSQSVJUWQUDD-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 672.44, ALogP 7.23, HBA 6, HBD 3, PSA 104.7, QED 0.15
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1C/C=C/c1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChIKey: QCGYBADKGKZUMD-ONEGZZNKSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 684.45, ALogP 7.7, HBA 6, HBD 3, PSA 104.7, QED 0.15
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChIKey: CZJBAZXGBZZSOG-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 686.46, ALogP 7.62, HBA 6, HBD 3, PSA 104.7, QED 0.14
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Sc4ccccn4)s3)n2)cc1
InChIKey: ISPFMQSLEBIAIZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 702.69, ALogP 8.01, HBA 8, HBD 3, PSA 117.59, QED 0.13
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc[nH]3)n2)cc1
InChIKey: WDRFGKPBTCQNGZ-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 576.49, ALogP 5.73, HBA 5, HBD 4, PSA 120.49, QED 0.18
Compound (SMILES): Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(S(C)(=O)=O)s3)n2)cc1
InChIKey: KXNPAPZAWLQDHC-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae FabK
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 671.63, ALogP 5.87, HBA 8, HBD 3, PSA 138.84, QED 0.17
Compound (SMILES): Cc1ccc(O)c(Cn2c(NC3CCN(CCN)CC3)nc3c(C)cccc32)n1
InChIKey: RDQSNNMSDOHAPG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as decrease in virus induced syncytium formation in infected human HeLa/M cells
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 394.52, ALogP 2.64, HBA 7, HBD 3, PSA 92.23, QED 0.6
Compound (SMILES): CCCCCCCC/C=C/c1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1
InChIKey: XCUVCUUCTRZEOI-FMQYZMKESA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 390.48, ALogP 3.39, HBA 7, HBD 2, PSA 97.72, QED 0.6
Compound (SMILES): CCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
InChIKey: FRVTYBJEWRDHSI-CGTJXYLNSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 385.42, ALogP 2.03, HBA 8, HBD 2, PSA 110.61, QED 0.67
Compound (SMILES): CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
InChIKey: MPWXOYKSROTYCD-QXAKKESOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.45, ALogP 2.42, HBA 8, HBD 2, PSA 110.61, QED 0.59
Compound (SMILES): CCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)nc1
InChIKey: FUPSXRAAPYNWRC-DFQSSKMNSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.47, ALogP 2.82, HBA 8, HBD 2, PSA 110.61, QED 0.55
Compound (SMILES): CCCC#Cc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cn1
InChIKey: OSUWOOMAEHCWGZ-QXAKKESOSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV thymidine kinase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.42, ALogP 1.84, HBA 8, HBD 2, PSA 110.61, QED 0.65