lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=C(NC(=O)C(C)C)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZTHKKXRUWPXBOP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.43, ALogP 2.7, HBA 8, HBD 1, PSA 134.07, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(NC(C)=O)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: PVYWBPDTCVVEHO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 404.38, ALogP 2.07, HBA 8, HBD 1, PSA 134.07, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)OC(NC(C)=O)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: RVZJHCOBQUFIHN-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.4, ALogP 2.45, HBA 8, HBD 1, PSA 134.07, QED 0.42
Compound (SMILES): CSC1=NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
InChIKey: YUORQZNVVXGLHT-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 349.41, ALogP 3.18, HBA 7, HBD 1, PSA 93.83, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: IAWAKCIJMCLLBY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 407.45, ALogP 3.66, HBA 8, HBD 0, PSA 111.34, QED 0.43
Compound (SMILES): COC(=O)N1C(SC)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: LKMPQVKFYZRLGB-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 407.45, ALogP 3.66, HBA 8, HBD 0, PSA 111.34, QED 0.43
Compound (SMILES): CNC1=NC(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC(C)C
InChIKey: MPCUTGXKOHUUSY-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 390.4, ALogP 2.52, HBA 8, HBD 1, PSA 123.37, QED 0.48
Compound (SMILES): CNC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC
InChIKey: KNVRCGNMKJOXOX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 390.4, ALogP 2.52, HBA 8, HBD 1, PSA 123.37, QED 0.48
Compound (SMILES): COC(=O)SC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N1C(=O)OC
InChIKey: XZXOCOTXFGUHSA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 451.46, ALogP 3.8, HBA 10, HBD 0, PSA 137.64, QED 0.29
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 21740 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-CQSZACIVSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-AWEZNQCLSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-MRXNPFEDSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-INIZCTEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: BJAAKWGGMVPQSS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 376.37, ALogP 2.28, HBA 8, HBD 1, PSA 130.99, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(N)O1
InChIKey: CJAYJOPOFLZZNK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 404.42, ALogP 3.06, HBA 8, HBD 1, PSA 130.99, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: VMFSQYFNNBSXEW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 11670 nM (pChEMBL 4.929999828338623)
Descriptors: MW 291.26, ALogP 1.4, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: HVTWQRXLPHDMEC-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.03, HBA 5, HBD 2, PSA 110.57, QED 0.5
Compound (SMILES): COC(=O)C1=C(C)NC(=S)NC1c1cccc([N+](=O)[O-])c1
InChIKey: WKXYLZFLLHRNCP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 54970 nM (pChEMBL 4.260000228881836)
Descriptors: MW 307.33, ALogP 1.56, HBA 5, HBD 2, PSA 93.5, QED 0.38
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)NC(=S)N1
InChIKey: WPWCZDIAJOUDBH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 335.39, ALogP 2.34, HBA 5, HBD 2, PSA 93.5, QED 0.38
Compound (SMILES): COC(=O)N1C(=O)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: KYAYYORCSGKDDP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)N1C(=S)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: GGASCTFNVPPRQG-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.42, ALogP 2.82, HBA 7, HBD 1, PSA 111.01, QED 0.36
Compound (SMILES): CCOC(=O)N1C(=O)NC(C(C)C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: LARHMOBPXCKZBP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 391.38, ALogP 2.9, HBA 7, HBD 1, PSA 128.08, QED 0.46
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)N(C(=O)C(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: VZKTUIHVVJVDPO-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 56580 nM (pChEMBL 4.25)
Descriptors: MW 389.41, ALogP 2.93, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)C(C)C)C(=O)N1
InChIKey: SQIJWVKWTBZTJF-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.41, ALogP 3.07, HBA 6, HBD 1, PSA 118.85, QED 0.47
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: GVTNAPNZEMWMKX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 377.35, ALogP 2.65, HBA 7, HBD 1, PSA 128.08, QED 0.49
Compound (SMILES): COC(=O)C1=C(C(C)C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZHQUFYKOKIITMM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10070 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 3.29, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)N(C(=O)OC(C)C)C(=O)N1
InChIKey: MSKZFZOPRWQKKK-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.41, ALogP 3.43, HBA 7, HBD 1, PSA 128.08, QED 0.45
Compound (SMILES): CC(C)OC(=O)C1=C(C(C)C)NC(=O)N(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: HGOXWCJNVIMSIE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 433.46, ALogP 4.07, HBA 7, HBD 1, PSA 128.08, QED 0.41
Compound (SMILES): COC(=O)N1C(=O)N(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C1C
InChIKey: XBHIDAKVJKFMAW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 435.39, ALogP 3.13, HBA 9, HBD 0, PSA 145.59, QED 0.3
Compound (SMILES): CCOC(=O)N1C(=O)N(C(=O)OCC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC)=C1C
InChIKey: WRSFXMVDUKDKJP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 13920 nM (pChEMBL 4.860000133514404)
Descriptors: MW 435.39, ALogP 3.13, HBA 9, HBD 0, PSA 145.59, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(N)OC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: YLGPYAGLYBTIEU-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P15381
Assay: Antagonist activity at rabbit voltage-dependent L-type calcium channel Cav1.2alpha-1C expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 362.34, ALogP 1.89, HBA 8, HBD 1, PSA 130.99, QED 0.48
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: FYHKPZFIVNTTHR-DTAGWJSLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.47, ALogP 3.74, HBA 5, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NLQIFYWAHULSET-CIGJFPSUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.46, ALogP 4.52, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NLQIFYWAHULSET-KYVJPXILSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 534.46, ALogP 4.52, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YPBSIJVXMPPDCG-GPJJJBLTSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: YPBSIJVXMPPDCG-IDOSGCAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC(C)(C)O)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: JRYWEKQNCYQQAJ-NKUCUZEISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 536.48, ALogP 4.77, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-SRZCFZEISA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@@](C)(O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: MZBOZBMARIQZGX-GRRGFIRHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 548.49, ALogP 4.91, HBA 4, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2C[C@H](NS(C)(=O)=O)C2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: NDYCCWGAHKMHEY-IDOSGCAJSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to recombinant human His-tagged MDM2 (1 to 118 amino acids) using p53-based PMDM6-F as probe after 15 to 30 mins by fluorescence polarization assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 611.57, ALogP 4.08, HBA 5, HBD 4, PSA 116.4, QED 0.39
Compound (SMILES): CCCC(O)c1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: WGABQFRWHDCFEU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 288.31, ALogP 0.36, HBA 9, HBD 2, PSA 120.56, QED 0.71
Compound (SMILES): CC(O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human recombinant adenosine A1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-ZETCQYMHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): C[C@@H](O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: HMSFWLUZEDMXMM-SSDOTTSWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO-K1 cells after 60 mins
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 288.32, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.68
Compound (SMILES): Cn1c(-n2nccn2)nc2c(N)nc(CCCCO)nc21
InChIKey: LXKQSSJIYWOEPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 288.31, ALogP -0.16, HBA 9, HBD 2, PSA 120.56, QED 0.63
Compound (SMILES): CC(=O)CCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
InChIKey: PLXYHOBIHWLDSZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation incubated for 10 mins prior to NECA addition
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 286.3, ALogP 0.05, HBA 9, HBD 1, PSA 117.4, QED 0.72
Compound (SMILES): COc1ccc(-c2cn(CCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: PWEYBJDRCVBGCF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 1.84, HBA 6, HBD 1, PSA 100.1, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: HAWCZVJGMWCISJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 334.79, ALogP 2.24, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: PXXABLSRVVOELC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 314.37, ALogP 1.64, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: KYHFEXDYGOYACU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 1.78, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: LYHTZPYTBPFEHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.82, ALogP 2.29, HBA 5, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: YRRUTSUZUKXGPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 1.95, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: XRRZDXGYZQIPLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.65, HBA 6, HBD 1, PSA 100.1, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccccc3)nn2)cc1
InChIKey: CMUMSCGMRBNTLN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.4, ALogP 1.84, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: NDLMVZATUZAJOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 1.97, HBA 5, HBD 1, PSA 90.87, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2cc(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: RXDJXJSNFDTBPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.84, ALogP 2.49, HBA 5, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): Cc1ccc(-c2cn(CCc3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: VRGATHDOGPBMPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 2.14, HBA 5, HBD 1, PSA 90.87, QED 0.77
Compound (SMILES): COC(=O)COc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: BSJTVVGTMDAIPO-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 502.78, ALogP 8.69, HBA 4, HBD 0, PSA 44.76, QED 0.23
Compound (SMILES): CCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: XLWMEOLIGYXVRQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 462.63, ALogP 6.23, HBA 5, HBD 1, PSA 82.06, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: MPFYKLBCIDCZJG-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 504.71, ALogP 7.4, HBA 5, HBD 1, PSA 82.06, QED 0.18
Compound (SMILES): C/C(=C\COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: GLIRWLJIRNITTL-LTBGKYDCSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 586.85, ALogP 9.09, HBA 5, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: AVEDYHXFWITSAP-CZHHEZJISA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 512.69, ALogP 7.12, HBA 5, HBD 1, PSA 82.06, QED 0.24
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21
InChIKey: KZJJOGVNMJKCMR-RQALOGEDSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 40 generation after 24 hrs by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 478.08, ALogP 9.06, HBA 2, HBD 1, PSA 42.23, QED 0.3
Compound (SMILES): C/C(=C\Cn1c2ccc(Cl)cc2c2ccc(C(C)C(=O)O)cc21)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: VXRDMDBFZQPZFB-HCKKOKALSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 552.24, ALogP 11.02, HBA 2, HBD 1, PSA 42.23, QED 0.18
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-ADUHFSDSSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1OCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIKey: LCFWOFKPFDWYLR-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 488.75, ALogP 8.6, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): CCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: DLJWNISVSXDVIC-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 362.51, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: XCHAEIXVWCULFP-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.59, ALogP 6.69, HBA 3, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CCCCCCCCCCCCCCOc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: OJZKZGVSDVRSAW-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.67, ALogP 7.86, HBA 3, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): C/C(=C\COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIKey: DMIFJFOCRQPHBQ-GJRZQOFLSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 528.82, ALogP 9.54, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(C)c(C)c2c(c1C)CCC(C)(C(=O)O)O2
InChIKey: ZBVJDDJVOXZAKW-QUIOSVDYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.65, ALogP 7.58, HBA 3, HBD 1, PSA 55.76, QED 0.37
Compound (SMILES): CCCCCCCCOC(=O)C1(C)CCc2c(C)c(OCC(=O)O)c(C)c(C)c2O1
InChIKey: BBFCQQTZKFDANQ-UHFFFAOYSA-N
Target: Presenilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49768
Assay: Modulation of human gamma-secretase presenilin-1 subunit expressed in CHO cells coexpressing human APP assessed as decrease in amyloid beta 42 generation after 24 hrs by ELISA
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 420.55, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.4
Compound (SMILES): CCOC(=O)[C@@H]1CS[C@@]2(C(=O)Nc3ccc(Br)cc32)N1C(=O)c1ccc(Cl)cc1
InChIKey: ZZEPVIBLHIVGMP-JXFKEZNVSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells at +60 mV holding potential by whole-cell patch clamp electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.78, ALogP 4.03, HBA 5, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCN5CCC(O)CC5)cc4)cc23)cc1
InChIKey: WEVRAOPLGYJTLY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 592.7, ALogP 6.02, HBA 8, HBD 4, PSA 124.78, QED 0.15
Compound (SMILES): CN(C)CCOc1ccc(-c2cc3c(NCCc4ccc(NC(=O)Nc5ccccc5)cc4)ncnc3o2)cc1
InChIKey: GJFJLQXYFZSVOD-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora kinase A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.64, ALogP 6.13, HBA 7, HBD 3, PSA 104.55, QED 0.19
Compound (SMILES): O=C(COc1ccccc1)NCCSc1c[nH]c2ccccc12
InChIKey: NPQPYCILAYVQJH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)
UniProt: Q5NGQ3
Assay: Inhibition of C-terminal His6-tagged wild type Francisella tularensis SCHU S4 FabI expressed in Escherichia coli BL21 (DE3) using CrCoA as substrate by UV-vis spectrophotometric analysis in presence of non pre-equilibrated NAD+
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.42, ALogP 3.46, HBA 3, HBD 2, PSA 54.12, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1
InChIKey: HERLZBNILRVHQN-UHFFFAOYSA-N
Target: Transforming protein RhoA (SINGLE PROTEIN), Homo sapiens
UniProt: P61586
Assay: Inhibition of RhoC-mediated pathway in human PC3 cells assessed as inhibition of SRE-regulated gene transcription by luciferase reporter gene assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 408.89, ALogP 5.09, HBA 3, HBD 1, PSA 62.55, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: PTNKPLPRPJERNR-XXBNENTESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human full-length PXR transfected in human HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 439, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)CC1CC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: CZEQXLMAKRKHJC-OFNKIYASSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.98, ALogP 3.73, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C2(CC2)C1
InChIKey: INPMLYNZFCJRLY-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 441.96, ALogP 3.39, HBA 4, HBD 2, PSA 82.53, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: BPFQMWZMSDPOCI-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CCC[C@@H]1N)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: NNHDILPNEWHAFE-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 assessed as inhibition of MIP1alpha-induced chemotaxis
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 450.02, ALogP 3.05, HBA 4, HBD 3, PSA 95.66, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-YBNJHJSASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in whole blood (unknown origin) assessed as inhibition of MIP1alpha-induced upregulation of beta2-integrin CD11b
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-QSXDINTFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-CDNOPDGFSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: WIHIXSCKSFSENF-QHCFZIRBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.01, ALogP 3.09, HBA 4, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: QLXWINXJQONIRY-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 477.43, ALogP 4.89, HBA 3, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=O)O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: YQCGOOSKIKUVNW-RLWLMLJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 487, ALogP 3.94, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: TUOIZQMYAOXMCX-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 443.98, ALogP 3.64, HBA 4, HBD 2, PSA 82.53, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)Cc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: BTTPMBZRAKDLHK-BVAGGSTKSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 457.01, ALogP 4.17, HBA 3, HBD 2, PSA 69.64, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: UCVMUNOGYXEBNW-XLIONFOSSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.92, ALogP 2.95, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): CCC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: LHSSZZAGXBPDFN-NQIIRXRSSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 394.94, ALogP 3.34, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): CC(C)C(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: FGINUFONAYNOSW-GCJKJVERSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 408.97, ALogP 3.58, HBA 3, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): CC(C)CC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: RSEPHLOGMONLPT-OFNKIYASSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 423, ALogP 3.97, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)CCC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: XWTWRWKVFIVGCL-QPPBQGQZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 437.02, ALogP 4.36, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: UTGYFIZUYRNNRM-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 435.01, ALogP 4.12, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCCC1(O)CCN1CCOCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OMZHQMWNDIUGLA-PDMXUHPJSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 564.17, ALogP 3.18, HBA 6, HBD 3, PSA 102.34, QED 0.45
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)N1CC[C@H](c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: MZZVGANHQUEBCM-NHCUHLMSSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 427.98, ALogP 4.53, HBA 3, HBD 1, PSA 62.3, QED 0.76
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCCC1)C(=O)N1CCN(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: AHKAIGXAFJEQRP-HXUWFJFHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 420, ALogP 4.1, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: QOLZTUJZIFZTTF-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 442.99, ALogP 4.24, HBA 3, HBD 2, PSA 69.64, QED 0.73
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(F)c(O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: UXSRMTHSJBDFOX-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 432.92, ALogP 4.35, HBA 3, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(F)c(O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: CYPOGFLXGPFVCU-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 476.98, ALogP 4.09, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(-c2ccccc2NC(N)=O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: BGQANBMREYYRKA-HHHXNRCGSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 533.07, ALogP 5.66, HBA 3, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(-c2ccccc2NC(N)=O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: BMFZCZDBDSWUET-ZUKKLESISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 577.13, ALogP 5.4, HBA 4, HBD 4, PSA 124.76, QED 0.3
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIKey: SUWMLUQGXGWOEQ-OAQYLSRUSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 478.01, ALogP 3.15, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(S(N)(=O)=O)c1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: YQAYHKVZTHFONF-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Binding affinity to human CCR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 522.07, ALogP 2.89, HBA 5, HBD 3, PSA 129.8, QED 0.54