lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCF)c2=O)CC1
InChIKey: DGODHYWQAXDKTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 1011 nM (pChEMBL 6)
Descriptors: MW 359.45, ALogP 3.45, HBA 4, HBD 1, PSA 63.99, QED 0.8
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCF)c2=O)CC1
InChIKey: WITSMXUOQNQBLT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 22.59 nM (pChEMBL 7.650000095367432)
Descriptors: MW 373.47, ALogP 3.84, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CC1CCC(NC(=O)c2cc3cccnc3n(CCCCCCF)c2=O)CC1
InChIKey: IJDIEWXYLHHPDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 35.67 nM (pChEMBL 7.449999809265137)
Descriptors: MW 387.5, ALogP 4.23, HBA 4, HBD 1, PSA 63.99, QED 0.69
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-QUWSVYMGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: OQDZSZKZKROAOU-DHFPXDALSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.36, ALogP 4.65, HBA 4, HBD 1, PSA 63.99, QED 0.6
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: FWNMCSJUCLCGGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.4, ALogP 2.8, HBA 6, HBD 1, PSA 76.46, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3Cc2ccc(F)cc2)cc1
InChIKey: VLIMFZSMMDUNFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3262 nM (pChEMBL 5.489999771118164)
Descriptors: MW 499.59, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-VVOJOOEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4cccs4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: MKKWTJYIBQUDHS-LMTLIKQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.59, ALogP 5.62, HBA 5, HBD 1, PSA 63.99, QED 0.41
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GFBJGKXEZXIOQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.55, ALogP 5.7, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 3444 nM (pChEMBL 5.460000038146973)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C[C@H]1CC[C@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-VVOJOOEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): C[C@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1
InChIKey: GMRANXCAUYRGNO-LMTLIKQPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 4056 nM (pChEMBL 5.389999866485596)
Descriptors: MW 459.52, ALogP 5.15, HBA 5, HBD 1, PSA 77.13, QED 0.45
Compound (SMILES): COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3CCN2CCOCC2)cc1
InChIKey: KATATUKOZWWQRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 3.71, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4cccs4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: CTTQTSDKGFSVKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 480.63, ALogP 3.77, HBA 7, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccc(F)cc4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: BMQLARNYHLEGGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 492.6, ALogP 3.84, HBA 6, HBD 1, PSA 76.46, QED 0.57
Compound (SMILES): CC1CCC(NC(=O)c2cc3cc(-c4ccco4)cnc3n(CCN3CCOCC3)c2=O)CC1
InChIKey: VRIXWKFEHIPSIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from human recombinant CB1R expressed in HEK-293 cells after 90 mins by liquid scintillation counting
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.57, ALogP 3.3, HBA 7, HBD 1, PSA 89.6, QED 0.6
Compound (SMILES): COCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: CCNMCOMJTSDNSG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 442.99, ALogP 4.17, HBA 3, HBD 0, PSA 49.85, QED 0.62
Compound (SMILES): CC1(C(=O)N(CC#N)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: DAIZIRSKYHMHLL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 451.98, ALogP 4.64, HBA 4, HBD 0, PSA 64.41, QED 0.51
Compound (SMILES): CC1(C(=O)N(CCCC#N)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: NHSOPVNCGWWJRH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 480.03, ALogP 5.42, HBA 4, HBD 0, PSA 64.41, QED 0.4
Compound (SMILES): COC(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: DKAAOUNPDWBHMQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 485.02, ALogP 4.47, HBA 4, HBD 0, PSA 66.92, QED 0.49
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(N)=O)Cc2ccc(Cl)cc2)c1
InChIKey: OJKSSBUFVMWRBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 441.96, ALogP 3, HBA 3, HBD 1, PSA 83.71, QED 0.72
Compound (SMILES): CNC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: HDCSJRCBTWALPL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 455.99, ALogP 3.27, HBA 3, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)N(C)C)Cc2ccc(Cl)cc2)c1
InChIKey: YVCKKYHKNUOKDB-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.01, ALogP 3.61, HBA 3, HBD 0, PSA 60.93, QED 0.62
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(N)=O)Cc2ccc(Cl)cc2)c1
InChIKey: IFUFIGXXAQIMFC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.01, ALogP 3.78, HBA 3, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCC(N)=O)Cc2ccc(Cl)cc2)c1
InChIKey: HWZHNAOPOQCYSL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.99, ALogP 3.39, HBA 3, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIKey: MLDFIPPSVHQBPV-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 4673 nM (pChEMBL 5.329999923706055)
Descriptors: MW 512.05, ALogP 3.38, HBA 4, HBD 0, PSA 70.16, QED 0.57
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)c1
InChIKey: SRBWKSSZPUTPHM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.1, ALogP 4.16, HBA 4, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CC1(C(=O)N(CCCC(=O)N2CCOCC2)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: JCCWKDCSIWNMHF-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.14, ALogP 4.76, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): CC(=O)NCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
InChIKey: LGZNBHBKQBAGHZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 498.05, ALogP 4.25, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCNS(C)(=O)=O)Cc2ccc(Cl)cc2)c1
InChIKey: YANIIXBBPMCMCO-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 506.07, ALogP 3.07, HBA 4, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCS(N)(=O)=O)Cc2ccc(Cl)cc2)c1
InChIKey: WWOVUBYKVJIHPM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 506.07, ALogP 3.2, HBA 4, HBD 1, PSA 100.78, QED 0.57
Compound (SMILES): CC1(C(=O)N(CCCS(N)(=O)=O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: LSBMNXSDPKXNQH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 534.1, ALogP 3.8, HBA 5, HBD 1, PSA 100.78, QED 0.45
Compound (SMILES): CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1csc2ccccc12
InChIKey: DMUXQODQMSAVEP-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 548.13, ALogP 4.06, HBA 5, HBD 1, PSA 86.79, QED 0.41
Compound (SMILES): CNS(=O)(=O)CCCN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(C)cc(C)c1
InChIKey: VRBARZPJHDNWJA-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.1, ALogP 3.46, HBA 4, HBD 1, PSA 86.79, QED 0.52
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)c1
InChIKey: QZLNDKVANIBWLI-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 442.94, ALogP 3.6, HBA 3, HBD 1, PSA 77.92, QED 0.71
Compound (SMILES): CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: GPRCRPLFNXQBLW-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.98, ALogP 4.2, HBA 4, HBD 1, PSA 77.92, QED 0.56
Compound (SMILES): CC1(C(=O)N(CCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: YBLCYMJXQBVYRQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 485.01, ALogP 4.59, HBA 4, HBD 1, PSA 77.92, QED 0.51
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: TYKKHMYHGUEWSL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 499.03, ALogP 4.98, HBA 4, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: FVLUWMHVUGCKAU-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.33, ALogP 4.19, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc(F)cc(F)c1
InChIKey: WHVWHHWEETUAMA-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.86, ALogP 3.81, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: DXADTEIDFFSVKJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.98, ALogP 5.2, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cccc(-c2ccccc2)c1
InChIKey: YIFDAPSOZKTXSV-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 7614 nM (pChEMBL 5.119999885559082)
Descriptors: MW 446.98, ALogP 5.2, HBA 2, HBD 0, PSA 40.62, QED 0.52
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cccc(-c2ccsc2)c1
InChIKey: BIJJHCROKDEVOL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 453.01, ALogP 5.26, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1cccc2ccccc12
InChIKey: LRBPWIBVBMUYDE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.91, ALogP 4.76, HBA 2, HBD 0, PSA 40.62, QED 0.63
Compound (SMILES): COc1c(C(=O)N2CCC2(C)C(=O)N(C)Cc2ccc(Cl)cc2)csc1Cl
InChIKey: LZWCFMJRFJMIGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 427.35, ALogP 4.33, HBA 4, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cn(C)c2ccccc12
InChIKey: VSLQYXQCZCSVTP-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 4469 nM (pChEMBL 5.349999904632568)
Descriptors: MW 423.94, ALogP 4.02, HBA 3, HBD 0, PSA 45.55, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cnc2ccccn12
InChIKey: JIVMYXZAPCUAQZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.91, ALogP 3.18, HBA 4, HBD 0, PSA 57.92, QED 0.65
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1coc2ccccc12
InChIKey: VAMRYDATCZUWRJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.87, ALogP 4.35, HBA 3, HBD 0, PSA 53.76, QED 0.66
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1ccc2occc2c1
InChIKey: UBYDAWUNNQAMLO-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 5045 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.87, ALogP 4.35, HBA 3, HBD 0, PSA 53.76, QED 0.66
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cccc2ccsc12
InChIKey: HSJUMKPLDBFKQM-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.97, ALogP 4.75, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1cc2ccccc2s1
InChIKey: HVMAQSLARBTRND-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.94, ALogP 4.82, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1csc2ccccc12
InChIKey: PQNBMFORWVCMMH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 412.94, ALogP 4.82, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)c1csc2ccc(Cl)cc12
InChIKey: PSFOXBDIGZMSKT-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 447.39, ALogP 5.47, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)Cc1cc2ccccc2s1
InChIKey: XAVKCFNYELMVQG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 5002 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.97, ALogP 4.75, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)C1(C)CCN1C(=O)CCc1csc2ccccc12
InChIKey: OLUPBAHKDFMXQW-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441, ALogP 5.14, HBA 3, HBD 0, PSA 40.62, QED 0.53
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12
InChIKey: SBGLVCBFBBXAMS-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 485.01, ALogP 5.05, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cc1noc2ccccc12
InChIKey: CXBWWDHJWPDCRK-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 5005 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.9, ALogP 3.13, HBA 5, HBD 1, PSA 103.95, QED 0.59
Compound (SMILES): CC1(C(=O)N(CC(=O)O)Cc2ccc(Cl)cc2)CCN1C(=O)Cn1cnc2ccccc21
InChIKey: DAKNKXBCXSIKLC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.91, ALogP 2.79, HBA 5, HBD 1, PSA 95.74, QED 0.59
Compound (SMILES): CN(CCCC(=O)O)C(=O)C1(C)CCN1C(=O)c1csc2ccccc12
InChIKey: CBQBMHIAYXMOHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 2.83, HBA 4, HBD 1, PSA 77.92, QED 0.84
Compound (SMILES): CCCCN(CCCC(=O)O)C(=O)C1(C)CCN1C(=O)c1csc2ccccc12
InChIKey: KCGIACZGGGVCAD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.54, ALogP 4, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)C2CCCCC2)CCN1C(=O)c1csc2ccccc12
InChIKey: KZKCOXFNUHITLC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.58, ALogP 4.53, HBA 4, HBD 1, PSA 77.92, QED 0.68
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)CCc2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12
InChIKey: SICKJBYKPGPJRX-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 499.03, ALogP 5.1, HBA 4, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cc2)CCN1C(=O)c1csc2ccccc12
InChIKey: IGSRQBXJHSABCD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 470.98, ALogP 5.06, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIKey: LNDXMENNSDMEHD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.98, ALogP 5.06, HBA 4, HBD 1, PSA 77.92, QED 0.52
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)c1csc2ccccc12
InChIKey: VBVKYPBOJUVVQY-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 518.56, ALogP 5.42, HBA 4, HBD 1, PSA 77.92, QED 0.43
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIKey: MPMKMQHJHDHPBE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 485.01, ALogP 5.05, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)c1csc2ccccc12
InChIKey: HMYAHZHPXKUDGN-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.6, ALogP 4.88, HBA 4, HBD 2, PSA 93.71, QED 0.37
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)c1csc2ccccc12
InChIKey: GMLZXIZFIGXRQK-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.58, ALogP 5.15, HBA 5, HBD 1, PSA 91.06, QED 0.37
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)c1csc2ccccc12
InChIKey: OVYIQSHZTANALP-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 490.59, ALogP 4.28, HBA 5, HBD 2, PSA 106.6, QED 0.38
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3scnc3c2)CCN1C(=O)c1csc2ccccc12
InChIKey: QYAHODPDPNXIBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.64, ALogP 5.01, HBA 6, HBD 1, PSA 90.81, QED 0.36
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2ccccn2)CCN1C(=O)c1csc2ccccc12
InChIKey: IGHPMGNQKGIERL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.52, ALogP 3.8, HBA 5, HBD 1, PSA 90.81, QED 0.61
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2cc(Cl)ccn2)CCN1C(=O)c1csc2ccccc12
InChIKey: XHPNNHBGPGIPAG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 90.81, QED 0.55
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)cn2)CCN1C(=O)c1csc2ccccc12
InChIKey: SZCCISVKRYFBNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 90.81, QED 0.55
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)c2ccc(Cl)nc2)CCN1C(=O)c1csc2ccccc12
InChIKey: ZEHHEKWWACYKBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 2853 nM (pChEMBL 5.539999961853027)
Descriptors: MW 471.97, ALogP 4.45, HBA 5, HBD 1, PSA 90.81, QED 0.51
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(Cl)cc2)c1
InChIKey: QMZPKFXBKKQXCI-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 471, ALogP 4.38, HBA 3, HBD 1, PSA 77.92, QED 0.59
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: IISRXBZYWKGMAS-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 504.55, ALogP 4.75, HBA 3, HBD 1, PSA 77.92, QED 0.53
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)c1
InChIKey: DSLFANYCHLWMNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 471, ALogP 4.38, HBA 3, HBD 1, PSA 77.92, QED 0.59
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)c1
InChIKey: PAYTXAKBOHGCDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.59, ALogP 4.21, HBA 3, HBD 2, PSA 93.71, QED 0.48
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)c1
InChIKey: BLPHZINRBPJFLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.57, ALogP 4.48, HBA 4, HBD 1, PSA 91.06, QED 0.49
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)c1
InChIKey: IEEPPMNYSACAPF-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 476.58, ALogP 3.61, HBA 4, HBD 2, PSA 106.6, QED 0.49
Compound (SMILES): Cc1cc(C)cc(CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)O)Cc2ccc3scnc3c2)c1
InChIKey: ZMTUGNHKXCBSOC-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.63, ALogP 4.34, HBA 5, HBD 1, PSA 90.81, QED 0.48
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: NAEANWXQKKBKNQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 532.58, ALogP 5.35, HBA 4, HBD 1, PSA 77.92, QED 0.4
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: AVIYBXPJOAMIDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 499.03, ALogP 4.98, HBA 4, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: JMKYPDLUNNTTDW-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 503.62, ALogP 4.81, HBA 4, HBD 2, PSA 93.71, QED 0.34
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: CZNJVTZAGLWFIH-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 504.61, ALogP 5.07, HBA 5, HBD 1, PSA 91.06, QED 0.34
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: KGPCQGPVKJIRHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 504.61, ALogP 4.2, HBA 5, HBD 2, PSA 106.6, QED 0.36
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3scnc3c2)CCN1C(=O)Cc1csc2ccccc12
InChIKey: QXLZWWVAVKNFGX-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 521.66, ALogP 4.94, HBA 6, HBD 1, PSA 90.81, QED 0.34
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc(C(F)(F)F)cc2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: ITTCCZXQCJVCAG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 516.52, ALogP 4.88, HBA 4, HBD 1, PSA 91.06, QED 0.44
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: YAIIBBXAEOPPHI-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.96, ALogP 4.51, HBA 4, HBD 1, PSA 91.06, QED 0.48
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cc[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: ISUZQRHOLMJNAG-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.56, ALogP 4.34, HBA 4, HBD 2, PSA 106.85, QED 0.37
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3ccoc3c2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: SKQLSGRBAAYGGO-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 488.54, ALogP 4.61, HBA 5, HBD 1, PSA 104.2, QED 0.37
Compound (SMILES): CC1(C(=O)N(CCCC(=O)O)Cc2ccc3cn[nH]c3c2)CCN1C(=O)Cc1coc2ccccc12
InChIKey: BUBMLRIXTMMXJI-UHFFFAOYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 488.54, ALogP 3.74, HBA 5, HBD 2, PSA 119.74, QED 0.37
Compound (SMILES): C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12
InChIKey: MPMKMQHJHDHPBE-RUZDIDTESA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity against human FFA2 receptor expressed in HEK293 cells assessed as inhibition of sodium acetate-induced calcium mobilization
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.01, ALogP 5.05, HBA 4, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCc1ccc(F)cc1
InChIKey: PAFOLWROQXCEBS-SMDDNHRTSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.34, ALogP 2.58, HBA 4, HBD 1, PSA 64.63, QED 0.62
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCl
InChIKey: DEVCGVPOPQRLIR-NKWVEPMBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 235.67, ALogP 1.05, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): CCCCC1(OC(=O)N[C@H]2C(=O)O[C@H]2C)COC1
InChIKey: DEYJKJWQUSDANQ-DTWKUNHWSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 257.29, ALogP 0.99, HBA 5, HBD 1, PSA 73.86, QED 0.74
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1(CCCCc2ccccc2)COC1
InChIKey: IDAKSOJOLRLRBX-DZGCQCFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 333.38, ALogP 2.21, HBA 5, HBD 1, PSA 73.86, QED 0.61
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC(C)(C)CCc1ccccc1
InChIKey: BNISXMVXUNNFDM-GXTWGEPZSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.37, ALogP 2.69, HBA 4, HBD 1, PSA 64.63, QED 0.82
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCC1CCCCC1
InChIKey: QEPPAKHKNZHDCV-WCQYABFASA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 283.37, ALogP 2.78, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OC1CCCCC1
InChIKey: TVCFPQIDVAAYDG-IONNQARKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of NAAA in Sprague-Dawley rat lung assessed as inhibition of hydrolysis of 10-cis-heptadecenoylethanolamide by UPLC/MS method
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 227.26, ALogP 1.36, HBA 4, HBD 1, PSA 64.63, QED 0.72
Compound (SMILES): C[C@@H]1OC(=O)[C@@H]1NC(=O)OCCCCCCCc1ccccc1
InChIKey: QUJMLARDPJOTKV-GOEBONIOSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Enzymatic Assay: Lysosomal NAAA protein preparation were obtained by homogenizing male Sprague-Dawley rat lungs (Charles River) in 20 mM Tris-HCl buffer pH 7.4 containing 0.32M sucrose. Samples were centrifuged at 800×g for 15 minutes at 4° C. Supernatants were then centrifuged at 12,000 g for 30 minutes at 4° C. Pellets were then resuspended in PBS pH 7.4 and subjected to a freeze/thaw cycle at −80° C. The suspension was finally centrifuged at 105,000×g for 1 hour at 4° C. The supernatant was then used in the enzymatic assay.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.4, ALogP 3.22, HBA 4, HBD 1, PSA 64.63, QED 0.56