lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1sc(-c2cccc(F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QMNRUMKJGBLTDR-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 411.5, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1sc(-c2ccccc2F)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: QBCKJCNEZNGRHS-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 411.5, ALogP 5.38, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1sc(-c2ccc(Cl)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: UJDDWJUBSHPYPF-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 427.95, ALogP 5.9, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCOc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)cc1
InChIKey: IUPJOGWWGPYLSV-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 437.56, ALogP 5.64, HBA 5, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): Cc1cccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)s2)c1
InChIKey: OVVFWCNXWDWQSD-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 407.54, ALogP 5.55, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): Cc1sc(-c2cccc(C(F)(F)F)c2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: YXVVWAPGKSBKPP-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.51, ALogP 6.26, HBA 4, HBD 1, PSA 59.42, QED 0.45
Compound (SMILES): Cc1sc(-c2ccc(OC(F)(F)F)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: RFJZRTHJELDNPR-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.5, ALogP 6.14, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: JTCUMCHYTSIFQJ-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.61, ALogP 6.91, HBA 4, HBD 1, PSA 59.42, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(-c3ccccc3)cc2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: SXMOEADUOSQYFU-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccc(-c3ccccc3)cc2)n1C
InChIKey: MXVRETICWXXRDS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 466.58, ALogP 6.19, HBA 4, HBD 1, PSA 64.35, QED 0.34
Compound (SMILES): CCc1ccc(-c2nc(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2C)cc1
InChIKey: RNVUYHUTJDDRFV-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 418.54, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)n2C)cc1
InChIKey: XVSDTSJRZSISOE-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 418.54, ALogP 5.08, HBA 4, HBD 1, PSA 64.35, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(C)c(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)n2C)cc1
InChIKey: BJLNPRUDFNWMEP-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.53, HBA 5, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(C)n2C)cc1
InChIKey: CFEKPKAHLOVZCY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.51, ALogP 4.53, HBA 5, HBD 1, PSA 73.58, QED 0.58
Compound (SMILES): Cc1nc(-c2ccccc2)n(C)c1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HEWRQLQNINUEQT-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): Cc1c(CCOc2ccc3c(c2)CC[C@H]3CC(=O)O)nc(-c2ccccc2)n1C
InChIKey: RFMIZIPQHPDJKF-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 4.52, HBA 4, HBD 1, PSA 64.35, QED 0.64
Compound (SMILES): CCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: HPGRZVSOVKVKQM-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.47, ALogP 5.03, HBA 4, HBD 1, PSA 72.56, QED 0.58
Compound (SMILES): CCc1oc(-c2ccc(C)cc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: OWLPGEAGCJNJKI-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.49, ALogP 5.34, HBA 4, HBD 1, PSA 72.56, QED 0.55
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CC[C@H]4CC(=O)O)c(CC)o2)cc1
InChIKey: RHDZLNFGUWJPTD-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 419.52, ALogP 5.59, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CCCc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
InChIKey: BYRQXKXSMDUCHY-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.49, ALogP 5.42, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=C(O)C[C@@H]1CCc2cc(OCCc3nc(-c4ccccc4)oc3CCc3ccccc3)ccc21
InChIKey: PIBYPYZWTDUXDG-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged human PPARdelta by FRET assay
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 467.57, ALogP 6.25, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): O=C(OCCc1cccc(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: VXELBUJPXRMMLF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in Melan-a cells
Measurement: IC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.27, ALogP 1.91, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): O=C(OCCc1ccccc1O)c1cc(O)c(O)c(O)c1
InChIKey: BFCLPURLRKZMCC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in Melan-a cells
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 290.27, ALogP 1.91, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): Cc1cc(C(O)C(C)N2CCC(O)(c3ccc(F)cc3)CC2)ccc1O
InChIKey: CYEOKZJIXIYTOM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.44, ALogP 3.25, HBA 4, HBD 3, PSA 63.93, QED 0.78
Compound (SMILES): Cc1cc(O)ccc1C(O)C(C)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: VCXGYXJYTWDMJS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 359.44, ALogP 3.25, HBA 4, HBD 3, PSA 63.93, QED 0.78
Compound (SMILES): CC(C(O)c1ccc(O)c(Cl)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: NXKIHQUDEGCERT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 379.86, ALogP 3.59, HBA 4, HBD 3, PSA 63.93, QED 0.76
Compound (SMILES): CC(C(O)c1ccc(O)c(C(C)(C)C)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: YFUQTKXRMIUUCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 401.52, ALogP 4.23, HBA 4, HBD 3, PSA 63.93, QED 0.72
Compound (SMILES): CC(C(O)c1ccc(O)c(-c2ccccc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: GOVLPBZWZKQMJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.51, ALogP 4.6, HBA 4, HBD 3, PSA 63.93, QED 0.56
Compound (SMILES): CC(C(O)c1ccc2[nH]c(=O)oc2c1)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: SBUUMDUQHYKBLC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 386.42, ALogP 2.67, HBA 5, HBD 3, PSA 89.7, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)COC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: VZCRXAJULSYPCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 400.45, ALogP 3.29, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)OCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KMTMWUFYNBUHOB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 400.45, ALogP 2.56, HBA 5, HBD 3, PSA 82.03, QED 0.73
Compound (SMILES): CC(C(O)c1ccc2c(c1)CNC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: LIIMZDKZANZWFU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 399.47, ALogP 2.87, HBA 4, HBD 4, PSA 84.83, QED 0.64
Compound (SMILES): CC(C(O)c1ccc2c(c1)CN(C)C(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: KFKPYSORIJDHRO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 413.49, ALogP 3.21, HBA 4, HBD 3, PSA 76.04, QED 0.72
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(F)cc2)CC1
InChIKey: FDCWDCYSJSNMNL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.48, ALogP 3.12, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc3c(c2)COCC3)CC1
InChIKey: XYESQXUVTLGLPS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 436.55, ALogP 3.05, HBA 5, HBD 3, PSA 82.03, QED 0.69
Compound (SMILES): Cc1ccc(C2(O)CCN(C(C)C(O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
InChIKey: DSRUIFDXWAYHHS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 394.52, ALogP 3.29, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(F)c2)CC1
InChIKey: RRFPMVCMACNLJQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 398.48, ALogP 3.12, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2cccc(COc3ccccc3)c2)CC1
InChIKey: PYYPZMAUJKZZBD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 486.61, ALogP 4.56, HBA 5, HBD 3, PSA 82.03, QED 0.46
Compound (SMILES): CC(C(O)c1ccc2c(c1)CCC(=O)N2)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: NFGNMJPMZYHRDW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 414.93, ALogP 3.63, HBA 4, HBD 3, PSA 72.8, QED 0.71
Compound (SMILES): COc1cccc(C2(O)CCN(C(C)C(O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIKey: XOZYJPDXACCQDE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 410.51, ALogP 2.99, HBA 5, HBD 3, PSA 82.03, QED 0.71
Compound (SMILES): O=C1CCc2cc(C(O)CN3CCC(O)(c4cccc(F)c4)CC3)ccc2N1
InChIKey: ZTOSZJPNPROTBL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]racemic CP-101606 from rat NR2B receptor in P2 membrane
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 384.45, ALogP 2.73, HBA 4, HBD 3, PSA 72.8, QED 0.76
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C/C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: GHQZEYMCJYZIPJ-VQHVLOKHSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 447.45, ALogP 5.69, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C\C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: GHQZEYMCJYZIPJ-CLFYSBASSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 447.45, ALogP 5.69, HBA 3, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C(C)=C/C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: XLLSACQPXSUEHF-GXDHUFHOSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.48, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C(\C)C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: ZNWMKEZRKRAMJI-OQLLNIDSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.48, ALogP 6.08, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(C4CC4C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: HINFJNJYAGNCSO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.48, ALogP 5.78, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: OQUDOBWBBXQFHB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 449.47, ALogP 5.61, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCCC(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: AVPNMPZREGIDAY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 463.5, ALogP 6, HBA 3, HBD 1, PSA 66.84, QED 0.55
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CC(C)C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: MANSRUMBHGHGBM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 463.5, ALogP 5.86, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(C(C)CC(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: PHRURZQTGOTHBJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.5, ALogP 6.17, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1cc2c(cc1-c1cc(CCC(=O)O)ccc1OC(F)(F)F)N(C)C(=O)CC2(C)C
InChIKey: BVMMIPHKZUYXKU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 435.44, ALogP 5.22, HBA 3, HBD 1, PSA 66.84, QED 0.7
Compound (SMILES): Cc1cc2c(cc1-c1cc(CCC(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: RFHVLSGFUPUPBL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 463.5, ALogP 6, HBA 3, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): Cc1cc2c(cc1-c1cc(CCC(=O)O)ccc1OC(F)(F)F)N(CC(F)(F)F)C(=O)CC2(C)C
InChIKey: GDQPGUGIXZYMAU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 503.44, ALogP 6.15, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(CCC(=O)O)ccc3OCC(F)(F)F)cc21
InChIKey: RLYZOZMMCSBBJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.5, ALogP 5.65, HBA 3, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): Cc1cc2c(cc1-c1cc(CCC(=O)O)ccc1OCC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: VWYFKXPNPXDHME-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 477.52, ALogP 6.04, HBA 3, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): COc1ccc(CCC(=O)O)cc1-c1cc2c(cc1C)C(C)(C)CC(=O)N2C(C)C
InChIKey: QXMUPBOLDWJSOO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 409.53, ALogP 5.11, HBA 3, HBD 1, PSA 66.84, QED 0.72
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(C4CC4C(=O)O)ccc3OCC(F)(F)F)cc21
InChIKey: HMXAWPKQULWZCR-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 115.8 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.51, ALogP 5.83, HBA 3, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): Cc1cc2c(cc1-c1cc(C3CC3C(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: NFXPYYBQFZMOPD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.51, ALogP 6.17, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): COc1ccc(C2CC2C(=O)O)cc1-c1cc2c(cc1C)C(C)(C)CC(=O)N2C(C)C
InChIKey: BMAVXZVUHVOIPQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.54, ALogP 5.28, HBA 3, HBD 1, PSA 66.84, QED 0.71
Compound (SMILES): Cc1cc2c(cc1-c1cc(C3CC3C(=O)O)ccc1OCC(F)(F)F)N(C)C(=O)CC2(C)C
InChIKey: ICPNIFOBOKKLKY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 461.48, ALogP 5.44, HBA 3, HBD 1, PSA 66.84, QED 0.64
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc([C@@H]4C[C@H]4C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: HINFJNJYAGNCSO-FUHWJXTLSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.48, ALogP 5.78, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc([C@H]4C[C@@H]4C(=O)O)ccc3OC(F)(F)F)cc21
InChIKey: HINFJNJYAGNCSO-AEFFLSMTSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.48, ALogP 5.78, HBA 3, HBD 1, PSA 66.84, QED 0.61
Compound (SMILES): Cc1cc2c(cc1-c1cc([C@@H]3C[C@H]3C(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: NFXPYYBQFZMOPD-PKOBYXMFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.51, ALogP 6.17, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): Cc1cc2c(cc1-c1cc([C@H]3C[C@@H]3C(=O)O)ccc1OC(F)(F)F)N(C(C)C)C(=O)CC2(C)C
InChIKey: NFXPYYBQFZMOPD-MJGOQNOKSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.51, ALogP 6.17, HBA 3, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4\SC(=O)NC4=O)ccc3OC(F)(F)F)cc21
InChIKey: HWJYWTWTNWGEPW-JMIUGGIZSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activity at RXRalpha by GAL4DNA cotransfection assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 504.53, ALogP 5.92, HBA 5, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): COC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: VFBXQEUUDUQOBO-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.47, ALogP 2.5, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): Cc1ccc(CNC[C@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: KNRXZXWLFHXTFX-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.46, ALogP 2.32, HBA 4, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: KEUFKEFYFXTLDW-GOSISDBHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 450.46, ALogP 1.81, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CCNC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JQTQSHYGYDYRLA-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 478.52, ALogP 2.46, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: LHLMXUIIDZMSKK-OAQYLSRUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.57, ALogP 3.24, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): COC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: VFBXQEUUDUQOBO-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 465.47, ALogP 2.5, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): Cc1ccc(CNC[C@@H](CO)NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)c(C)c1
InChIKey: KNRXZXWLFHXTFX-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.46, ALogP 2.32, HBA 4, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)O)c(C)c1
InChIKey: IUGZYYHEZQQRHP-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 451.45, ALogP 2.41, HBA 4, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: KEUFKEFYFXTLDW-SFHVURJKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 450.46, ALogP 1.81, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: JQTQSHYGYDYRLA-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.52, ALogP 2.46, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: LHLMXUIIDZMSKK-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 506.57, ALogP 3.24, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): COC(=O)[C@@H](CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C)cc1C
InChIKey: SQFGQHITJDKNEK-LJQANCHMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 465.47, ALogP 2.5, HBA 5, HBD 3, PSA 96.53, QED 0.49
Compound (SMILES): CCNC(=O)[C@@H](CNC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)NCc1ccc(C)cc1C
InChIKey: GSINUEDWKBKBBC-HXUWFJFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 478.52, ALogP 2.46, HBA 4, HBD 4, PSA 99.33, QED 0.42
Compound (SMILES): Cc1ccc(CNCC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(N)=O)c(C)c1
InChIKey: PPJQDLFXARGOSQ-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 464.49, ALogP 2.2, HBA 4, HBD 4, PSA 113.32, QED 0.4
Compound (SMILES): CCNC(=O)[C@H](CCNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: IZWURKUUGCCQGO-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 492.54, ALogP 2.85, HBA 4, HBD 4, PSA 99.33, QED 0.36
Compound (SMILES): Cc1ccc(CNCC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: GYWKVWRKXAGCMG-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 520.6, ALogP 3.63, HBA 4, HBD 4, PSA 99.33, QED 0.36
Compound (SMILES): CCNC(=O)[C@H](CCN(C)Cc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: HHCXTVSNSLXIJU-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.57, ALogP 3.2, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): CNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SGFNALWKISCJLN-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 464.49, ALogP 2.07, HBA 4, HBD 4, PSA 99.33, QED 0.46
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1
InChIKey: UAHNSQXDPXCBOR-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.52, ALogP 2.41, HBA 4, HBD 3, PSA 90.54, QED 0.52
Compound (SMILES): CCNC(=O)C(C)(CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1N
InChIKey: RLTNOZZAGHNSAI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 507.56, ALogP 2.44, HBA 5, HBD 5, PSA 125.35, QED 0.32
Compound (SMILES): CCNC(=O)[C@@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)[C@@H](C)NCc1ccc(C)cc1C
InChIKey: RNGBECAFIOPBQI-VGSWGCGISA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 492.54, ALogP 2.85, HBA 4, HBD 4, PSA 99.33, QED 0.41
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1
InChIKey: BRRZJXMTXJQZFT-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 492.54, ALogP 2.85, HBA 4, HBD 4, PSA 99.33, QED 0.41
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC(C)C)c(C)c1
InChIKey: SVGYEBVMEHPHCS-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 506.57, ALogP 3.1, HBA 4, HBD 4, PSA 99.33, QED 0.38
Compound (SMILES): CCC(C)(C)NC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MIDCFBUVBVHNTM-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 520.6, ALogP 3.63, HBA 4, HBD 4, PSA 99.33, QED 0.36
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)CO)c(C)c1
InChIKey: KNCWDGUPSSDGDF-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.57, ALogP 2.21, HBA 5, HBD 5, PSA 119.56, QED 0.31
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2(C)CC2)c(C)c1
InChIKey: BBDNWXOVFUSDDU-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 504.55, ALogP 3, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CC2)c(C)c1
InChIKey: KLSWMLOBDUZIGN-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 490.53, ALogP 2.61, HBA 4, HBD 4, PSA 99.33, QED 0.41
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCC2)c(C)c1
InChIKey: LIWQUWGNWHRXDR-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 504.55, ALogP 3, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCC2)c(C)c1
InChIKey: GKHDPJJGUXXRIQ-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 518.58, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCCCC2)c(C)c1
InChIKey: QAPFGTQCICZVMD-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 532.61, ALogP 3.78, HBA 4, HBD 4, PSA 99.33, QED 0.37
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)Nc2ccccc2)c(C)c1
InChIKey: HTFCAKWNQNHBKJ-DEOSSOPVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.56, ALogP 3.97, HBA 4, HBD 4, PSA 99.33, QED 0.32
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCc2ccccc2)c(C)c1
InChIKey: WBXYZOVCGSOHBB-VWLOTQADSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 540.59, ALogP 3.64, HBA 4, HBD 4, PSA 99.33, QED 0.3
Compound (SMILES): C=CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: PAHLTPBWDVYNGJ-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.53, ALogP 2.63, HBA 4, HBD 4, PSA 99.33, QED 0.36
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC2CC2)c(C)c1
InChIKey: GZJMMFZYCCQPPI-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.55, ALogP 2.85, HBA 4, HBD 4, PSA 99.33, QED 0.38
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NCC(F)(F)F)c(C)c1
InChIKey: CXZYPDWUSNZEDZ-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.49, ALogP 3.01, HBA 4, HBD 4, PSA 99.33, QED 0.35
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N2CCCC2)c(C)c1
InChIKey: WYPXVEYGMYKMPK-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 504.55, ALogP 2.95, HBA 4, HBD 3, PSA 90.54, QED 0.49
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N2CCOCC2)c(C)c1
InChIKey: XTHLGHRZCDTJHJ-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 520.55, ALogP 2.19, HBA 5, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): CON(C)C(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: UYZGFPVNRXTNTO-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.51, ALogP 2.35, HBA 5, HBD 3, PSA 99.77, QED 0.44
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIKey: MSSFMRMRFNNUBX-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 492.54, ALogP 2.93, HBA 4, HBD 4, PSA 99.33, QED 0.43
Compound (SMILES): Cc1ccccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIKey: SBZAYKSXVNAATR-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.54, ALogP 2.93, HBA 4, HBD 4, PSA 99.33, QED 0.43
Compound (SMILES): CCc1ccccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIKey: XWZSYNVMIJQPAE-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 506.57, ALogP 3.19, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CNCc1ccc(S(C)(=O)=O)cc1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: OUQLHEYPUWVFQL-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 556.61, ALogP 2.03, HBA 6, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)[C@H](CNCc1ccc(Br)cc1)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: SIBIFTUPQFSVBV-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.41, ALogP 3.39, HBA 4, HBD 4, PSA 99.33, QED 0.38
Compound (SMILES): COc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIKey: MZOVYGGMQJARQJ-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 508.54, ALogP 2.63, HBA 5, HBD 4, PSA 108.56, QED 0.39
Compound (SMILES): CCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIKey: RBTPLFXLAYIKKD-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 506.57, ALogP 3.19, HBA 4, HBD 4, PSA 99.33, QED 0.4
Compound (SMILES): CN(C)c1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIKey: MINWZMLSSYTQMV-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 521.58, ALogP 2.69, HBA 5, HBD 4, PSA 102.57, QED 0.39
Compound (SMILES): Cc1cc(C#N)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIKey: FRNSXNGJDFMFBE-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 517.55, ALogP 2.8, HBA 5, HBD 4, PSA 123.12, QED 0.41
Compound (SMILES): Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIKey: DSNRPHZPZPKEDF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 571.44, ALogP 3.7, HBA 4, HBD 4, PSA 99.33, QED 0.37
Compound (SMILES): COc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: JRQLJCVOBYNBHW-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 522.57, ALogP 2.94, HBA 5, HBD 4, PSA 108.56, QED 0.38
Compound (SMILES): CCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: QRPKNKZUXDIPJG-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 520.6, ALogP 3.5, HBA 4, HBD 4, PSA 99.33, QED 0.39
Compound (SMILES): Cc1cc(N(C)C)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C
InChIKey: RSVXEYXJYBBTOC-QFIPXVFZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 535.61, ALogP 3, HBA 5, HBD 4, PSA 102.57, QED 0.37
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1[N+](=O)[O-]
InChIKey: IGKVYOMCMGKSOI-IBGZPJMESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 537.54, ALogP 2.84, HBA 6, HBD 4, PSA 142.47, QED 0.27
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1N
InChIKey: VKEIRGOCEUAYTA-FQEVSTJZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 507.56, ALogP 2.52, HBA 5, HBD 5, PSA 125.35, QED 0.33
Compound (SMILES): COc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1C
InChIKey: TZUMZWROSICREM-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 536.6, ALogP 3.25, HBA 5, HBD 4, PSA 108.56, QED 0.37
Compound (SMILES): COc1cc(C)c(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1C
InChIKey: RHWLLHKNCPYMQZ-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 536.6, ALogP 3.25, HBA 5, HBD 4, PSA 108.56, QED 0.37
Compound (SMILES): CCCCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)(C)C)cc1
InChIKey: GEXXJXMLWKZLIG-QHCPKHFHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 534.62, ALogP 3.97, HBA 4, HBD 4, PSA 99.33, QED 0.33
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)C(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: RYKFYQRHNZLWBV-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.58, ALogP 3.88, HBA 4, HBD 4, PSA 99.33, QED 0.33
Compound (SMILES): Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(OC(F)(F)F)c2)C(=O)NC(C)(C)C)c(C)c1
InChIKey: CIRPPSNKYVUJNF-NRFANRHFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125]MCP1 from CCR2 in human PBMCs
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 522.57, ALogP 3.12, HBA 5, HBD 4, PSA 108.56, QED 0.38