lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(=O)c1cc(=O)c2c([nH]1)CCCC2
InChIKey: UBZGCHSBAOJHLE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 233.31, ALogP 2.63, HBA 2, HBD 1, PSA 49.93, QED 0.81
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Cl)C(=O)C12CCCCC2
InChIKey: FQJKZZROWKIEKJ-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 528.01, ALogP 5.05, HBA 7, HBD 2, PSA 110, QED 0.35
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3cccnc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WQKGOLGYPXZSSX-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 572.46, ALogP 5.21, HBA 7, HBD 2, PSA 110, QED 0.31
Compound (SMILES): CC(C)SC1=C(N[C@@H](Cc2ccc(-n3c(-c4cccnc4)nc4cccnc43)cc2)C(=O)O)C2(CCCCC2)C1=O
InChIKey: UOQRUCISSASGLE-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.72, ALogP 5.95, HBA 8, HBD 2, PSA 110, QED 0.26
Compound (SMILES): CSC1=C(N[C@@H](Cc2ccc(-n3c(-c4cccnc4)nc4cccnc43)cc2)C(=O)O)C2(CCCCC2)C1=O
InChIKey: VVZGYMGXVWZKDS-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 539.66, ALogP 5.18, HBA 8, HBD 2, PSA 110, QED 0.32
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIKey: RXMRVZANJZUNED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 257.33, ALogP 3.46, HBA 2, HBD 1, PSA 49.93, QED 0.83
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RZTVQLZODGPXAG-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 535.44, ALogP 5.02, HBA 6, HBD 2, PSA 97.11, QED 0.44
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(N4CCCCC4)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: IGQAJLNWDRBAAB-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 655.6, ALogP 6.2, HBA 8, HBD 2, PSA 113.24, QED 0.23
Compound (SMILES): CN(C)c1ccnc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)c1
InChIKey: HVYQTZIUJILNAJ-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 615.53, ALogP 5.27, HBA 8, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccccc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JRYRCJCRZSYGMZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 571.48, ALogP 5.81, HBA 6, HBD 2, PSA 97.11, QED 0.29
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C(F)(F)F)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: AGLXNRRKSIENTD-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.37, ALogP 5.16, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CN(C)c1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)cn1
InChIKey: PORQBGUSJHJLPQ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 615.53, ALogP 5.27, HBA 8, HBD 2, PSA 113.24, QED 0.28
Compound (SMILES): CSCCc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: ONVNHFRCIGUQMP-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 569.53, ALogP 5.05, HBA 7, HBD 2, PSA 97.11, QED 0.37
Compound (SMILES): N#CCc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: GZKJUWNVJUCJGE-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.41, ALogP 4.21, HBA 7, HBD 2, PSA 120.9, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3COCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: RWWRKXWQTNULEA-BGERDNNASA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 580.48, ALogP 3.81, HBA 8, HBD 3, PSA 118.37, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(Cl)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: WEBZMJPCAJJKTN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 606.91, ALogP 5.86, HBA 7, HBD 2, PSA 110, QED 0.25
Compound (SMILES): CC(C)(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: XWFOQFNTOYPKSS-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.49, ALogP 5.44, HBA 6, HBD 2, PSA 97.11, QED 0.42
Compound (SMILES): Cc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: QGBXCDHCSWUMCT-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 509.4, ALogP 4.45, HBA 6, HBD 2, PSA 97.11, QED 0.51
Compound (SMILES): CCc1ccc2[nH]cc(C(=O)CC3CCCC3)c(=O)c2c1
InChIKey: XRRMKGIMNWBQJX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 283.37, ALogP 3.85, HBA 2, HBD 1, PSA 49.93, QED 0.87
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: FVAIVLVJBJHRGN-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 549.47, ALogP 5.41, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): CC(C)Cc1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: SLEPRLLRUJDHNF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 551.49, ALogP 5.34, HBA 6, HBD 2, PSA 97.11, QED 0.39
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: PQAJPRNIUFHIOE-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 563.5, ALogP 5.8, HBA 6, HBD 2, PSA 97.11, QED 0.38
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCNCC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: MYVWWHHYGXPOOR-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 578.51, ALogP 4.61, HBA 7, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): CC(C)c1nc2cccnc2n1-c1ccc(C[C@H](NC2=C(Br)C(=O)C23CCCCC3)C(=O)O)cc1
InChIKey: BTGVFQXCQFVKOT-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.46, ALogP 5.27, HBA 6, HBD 2, PSA 97.11, QED 0.43
Compound (SMILES): CNc1ccc(-c2nc3cccnc3n2-c2ccc(C[C@H](NC3=C(Br)C(=O)C34CCCCC4)C(=O)O)cc2)cn1
InChIKey: VEWPLVJCTPFFPB-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 601.51, ALogP 5.25, HBA 8, HBD 3, PSA 122.03, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(-c3ccc(C(F)(F)F)nc3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: ZNPQPNSOQCGUTL-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 640.46, ALogP 6.23, HBA 7, HBD 2, PSA 110, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(CC3CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: VSPGOHCWYWVAIX-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.47, ALogP 5.1, HBA 6, HBD 2, PSA 97.11, QED 0.41
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3(C(F)(F)F)CC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: JHBJKRQQEIQKHE-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 603.44, ALogP 5.74, HBA 6, HBD 2, PSA 97.11, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCCN3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: MONYNIRDTFXWKB-IAXKEJLGSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 578.51, ALogP 4.96, HBA 7, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-n2c(C3CCCNC3)nc3cccnc32)cc1)NC1=C(Br)C(=O)C12CCCCC2
InChIKey: ZRZRMFPBYJFMQN-BPARTEKVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha4beta1 receptor in human whole blood by flow cytometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 578.51, ALogP 4.61, HBA 7, HBD 3, PSA 109.14, QED 0.38
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: JYKXGGXAKPOFML-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 229.28, ALogP 2.9, HBA 2, HBD 1, PSA 49.93, QED 0.82
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: TUYGGVAJDAZCIC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 319.4, ALogP 4.49, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): CCCC(=O)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: NAGYYVWENUNCDU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 305.38, ALogP 4.1, HBA 2, HBD 1, PSA 49.93, QED 0.72
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3ccccc3)cc2c1=O
InChIKey: DHWTVCHLMXAWGK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 345.44, ALogP 4.88, HBA 2, HBD 1, PSA 49.93, QED 0.67
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCc3ccccc3)cc2c1=O
InChIKey: ULMLVGYYGWVNSC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 333.43, ALogP 4.69, HBA 2, HBD 1, PSA 49.93, QED 0.64
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CCCc3ccccc3)cc2c1=O
InChIKey: VMKZXEMKFBINKN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 347.46, ALogP 5.08, HBA 2, HBD 1, PSA 49.93, QED 0.58
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccc4ccccc4c3)cc2c1=O
InChIKey: OKOKWNYOLUGIGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.46, ALogP 5.65, HBA 2, HBD 1, PSA 49.93, QED 0.45
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccncc3)cc2c1=O
InChIKey: RKXGEVUMNLOCDX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LTRYPGNCHZSXSI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(Cc3ccccn3)cc2c1=O
InChIKey: KKXPFXBGMGQSMA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 320.39, ALogP 3.89, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): O=C(CC1CCCC1)c1c[nH]c2ccc(Cc3cccnc3)cc2c1=O
InChIKey: LHGSGTVATLBNGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 346.43, ALogP 4.28, HBA 3, HBD 1, PSA 62.82, QED 0.7
Compound (SMILES): CCCCC(=O)c1cc(=O)c2c([nH]1)CCCC2
InChIKey: UBZGCHSBAOJHLE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 233.31, ALogP 2.63, HBA 2, HBD 1, PSA 49.93, QED 0.81
Compound (SMILES): CCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O
InChIKey: RXMRVZANJZUNED-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 257.33, ALogP 3.46, HBA 2, HBD 1, PSA 49.93, QED 0.83
Compound (SMILES): CCc1ccc2[nH]cc(C(=O)CC3CCCC3)c(=O)c2c1
InChIKey: XRRMKGIMNWBQJX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 283.37, ALogP 3.85, HBA 2, HBD 1, PSA 49.93, QED 0.87
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta40 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
InChIKey: PKXWXXPNHIWQHW-RCBQFDQVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant APP assessed as amyloid beta42 formation by ELISA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.44, ALogP 0.38, HBA 4, HBD 3, PSA 98.74, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)s1)[C@H]1CCN(C(=O)N2CC[C@@H](NCCCC3CCCCC3)C2)C1
InChIKey: QCSQRIWPBSVDSJ-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 590.76, ALogP 6.72, HBA 4, HBD 1, PSA 55.89, QED 0.35
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MPMUDVMRFYJRLP-XDIGFQIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease I8 mutant
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 703.84, ALogP 2.25, HBA 8, HBD 7, PSA 209.18, QED 0.1
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OCCCN1CCOCC1
InChIKey: BIFFYWVZRGCPLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(CC(N)=O)CC1
InChIKey: DDAMGXWOIIQREF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 459.91, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(S(C)(=O)=O)CC1
InChIKey: VWSRFEPDKHPDEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.95, ALogP 3.98, HBA 7, HBD 1, PSA 93.65, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3CN3CCCC3)cc2)cc1
InChIKey: UIIFGXYZMQBZFR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 413.57, ALogP 5.89, HBA 3, HBD 1, PSA 45.23, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2CN1CCn1nc3c(cccc3c1O)-c1nc3c(cccc3nc1O)O2
InChIKey: PAXKGQZKOJPPEG-OLZOCXBDSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 403.44, ALogP 2.91, HBA 8, HBD 2, PSA 96.53, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: JGXYOLQIFQNEAN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.77, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.64
Compound (SMILES): CCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DBCGQWBJSYJXSD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.35, ALogP 4.48, HBA 4, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-OWHMEISOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-HTNBDEJSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)cc1
InChIKey: OQNXRKFQEIPFTF-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 480.96, ALogP 6.7, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2nc3cc(NC(=O)c4ccccc4Cl)ccc3[nH]2)c1)c1ccccc1Cl
InChIKey: SNNVALFLYQXYNU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.37, ALogP 7.04, HBA 3, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): CCN(CC)Cc1cnc2c(CNC(=O)c3ccc(-c4ccc(F)cc4)nc3)cccc2c1
InChIKey: AJBOEHICNNVRON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 14123 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.54, ALogP 5.21, HBA 4, HBD 1, PSA 58.12, QED 0.41
Compound (SMILES): CN1CCN(Cc2cnc3c(CNC(=O)c4ccc(-c5ccc(F)cc5)nc4)cccc3c2)CC1
InChIKey: OZBLVPSPFSBDPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 20230 nM (pChEMBL 4.690000057220459)
Descriptors: MW 469.56, ALogP 4.11, HBA 5, HBD 1, PSA 61.36, QED 0.46
Compound (SMILES): CN(Cc1cccc2cc(CN3CCCCC3)cnc12)C(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: HBTCWVBUPLVVNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 4188 nM (pChEMBL 5.380000114440918)
Descriptors: MW 467.59, ALogP 6.3, HBA 3, HBD 0, PSA 36.44, QED 0.33
Compound (SMILES): CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: ZLHZFUUZIUVWJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: WBBBVZGQADABSU-RERZDIOCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]]nociceptin from human ORL1 receptor expressed in African green monkey COS7 cells after 90 mins by topcount analysis
Measurement: IC50 = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 939.13, ALogP -2.42, HBA 12, HBD 14, PSA 412.97, QED 0.02
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)ccc1-c1ncccc1C(F)(F)F
InChIKey: LLZMWVORQDHWMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 424.34, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1F
InChIKey: GRHJBBHWINXXFX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.31, ALogP 6.18, HBA 2, HBD 1, PSA 41.99, QED 0.51
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: LFOJHJKDMPMMQY-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 577.57, ALogP 3.84, HBA 6, HBD 2, PSA 115.69, QED 0.38
Compound (SMILES): CCN(Cc1cscn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: OSFMRGZJJJLNPN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.79, ALogP 5.14, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): CCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: DKNJQXGMJWCWEW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCOCC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: ANSMNWSPUJNZNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.52, ALogP 4.2, HBA 5, HBD 1, PSA 67.35, QED 0.47
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: SNEDKHAEXHCVBN-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 536.79, ALogP 5.88, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3cc(Cl)ccc3F)c1NC2
InChIKey: WCMSKFSDZXTGKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): O=C(CCNC(=O)C(F)(F)F)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: LBTODCUSAJWMJM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.5, ALogP 3.8, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): CCNC(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: JFWGDNMHRRUUTG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 422.57, ALogP 3.44, HBA 3, HBD 2, PSA 64.68, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WTPXLBTVBOBEDI-JURIQKAMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 789.98, ALogP 2.86, HBA 8, HBD 6, PSA 186.2, QED 0.08
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1Cl
InChIKey: PUUDGTZGLNQIEC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 2403 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.76, ALogP 6.69, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)cc1O
InChIKey: MHHIKAWBIICJFK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 426.32, ALogP 5.74, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cnccc32)CC1
InChIKey: SOCATQIHRLYPTR-VWLOTQADSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 577.57, ALogP 4.26, HBA 7, HBD 2, PSA 115.95, QED 0.38
Compound (SMILES): CCN(Cc1cccnc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FWZYPDLJUKHKNM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): CCN(Cc1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OLIMPPLJAGRECO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 378.32, ALogP 4.42, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)s2)c(C)c1
InChIKey: PLKVEFSFRBCFIF-FTJBHMTQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 566.81, ALogP 6.02, HBA 5, HBD 1, PSA 65.12, QED 0.38
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NC5CCC(C)(C)CC5)C4)C3)s2)cc1
InChIKey: CDCAONXIZIKXEJ-RPWUZVMVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 538.76, ALogP 5.32, HBA 5, HBD 1, PSA 65.12, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCC1CCN(C)CC1
InChIKey: JARRHXQJNGEMMS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): CC(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: WUNPBVOUZWDDSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 540.71, ALogP 3.98, HBA 4, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: MEVFKTVEGJUHHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.49, ALogP 3.59, HBA 3, HBD 1, PSA 60.85, QED 0.76
Compound (SMILES): Nc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: IIDQIRKPHZXDCO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against low pH(5.0-5.5)-activated rat VR1
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 425.33, ALogP 5.62, HBA 3, HBD 2, PSA 68.01, QED 0.42
Compound (SMILES): C[C@@H](CN1CC(C)(C)c2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: GIFRDPGHVDVPRL-CVDCTZTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 488.65, ALogP 3.81, HBA 4, HBD 2, PSA 73.91, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(S(C)(=O)=O)c2C#N)cc1
InChIKey: LJUFNIFNORSETG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 363.46, ALogP 3.69, HBA 5, HBD 1, PSA 95.23, QED 0.9
Compound (SMILES): CN(C)c1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: OLCMVCLJBGXVTE-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 328.44, ALogP 4.35, HBA 4, HBD 1, PSA 64.33, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(N3CCCC3)c2C#N)cc1
InChIKey: VOLVHVOAIIZMJZ-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 354.48, ALogP 4.88, HBA 4, HBD 1, PSA 64.33, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccc(F)c(Cl)c3)c1NC2
InChIKey: UAMSEIYEHHABIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.86, ALogP 4.57, HBA 7, HBD 3, PSA 80.33, QED 0.56
Compound (SMILES): COc1cccc(CNc2ncnc3c2NCc2cc(OC)c(OC)cc2N3)c1
InChIKey: RDWCIHJLPRFOAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 393.45, ALogP 3.78, HBA 8, HBD 3, PSA 89.56, QED 0.58
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: OXDSBFVOYQFPLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 14641 nM (pChEMBL 4.829999923706055)
Descriptors: MW 470.55, ALogP 4.32, HBA 5, HBD 2, PSA 78.35, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3c2NCc2cc(OC)c(OC)cc2O3)c1
InChIKey: IGRBIMXHNRBCQN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.4, ALogP 3.94, HBA 7, HBD 2, PSA 77.53, QED 0.67
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(Br)cc3)c1NC2
InChIKey: JUHZTQQKQKFEMN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.27, ALogP 4.72, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Cl
InChIKey: BAKBIOFRSIUKMG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.74, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): CCc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: PTRJVLCUGFRMIG-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1221 nM (pChEMBL 5.909999847412109)
Descriptors: MW 313.42, ALogP 4.84, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(-c2c(C(=O)O)sc(C(F)(F)F)c2C#N)cc1
InChIKey: IEKNNRQNPQYALN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.37, ALogP 5.3, HBA 3, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): CCOC(=O)c1sc(SC)c(C#N)c1-c1ccc(C(C)(C)C)cc1
InChIKey: ITBKXYIQENUVSN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 359.52, ALogP 5.48, HBA 5, HBD 0, PSA 50.09, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc4c(c3)OCO4)nc2c1)c1ccccc1Cl
InChIKey: PJVQVFHLQKKXOY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.81, ALogP 4.86, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(NCc3ccccc3)c1NC2
InChIKey: SLYLBACSXAVTAA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR autophosphorylation in DiFi cells by ELISA
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.42, ALogP 3.78, HBA 7, HBD 3, PSA 80.33, QED 0.64
Compound (SMILES): O=C(NCc1cccc2cc(CN3CCC(O)CC3)cnc12)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: OLFNWPFUFOIYFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5HT2C receptor
Measurement: IC50 = 2807 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.56, ALogP 4.93, HBA 4, HBD 2, PSA 65.46, QED 0.42
Compound (SMILES): CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H](NCCCC5CCCCC5)C4)C3)s2)cc1
InChIKey: HSBYKICVURQRFP-IZLXSDGUSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by competitive binding assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.81, ALogP 6.27, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc(NC(=O)CC(=O)O)cc2)c1Br
InChIKey: UYGDTHQGIZMLJM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 458.24, ALogP 2.75, HBA 6, HBD 4, PSA 150.23, QED 0.44
Compound (SMILES): COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OC1CCN(C)CC1
InChIKey: VDAKPUKXYCLOOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): COCCN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: VAGCDXKHNHUMSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.94, ALogP 4.66, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-ORYQWCPZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1CCCO1
InChIKey: JZPVDDNAUOMUOJ-NDXORKPFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.55, ALogP 4.14, HBA 5, HBD 3, PSA 88.69, QED 0.46
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: MUUGHUBMRJKYSW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXRbeta by radioligand displacement assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.3, ALogP 5.57, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): CSc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)c(C(=O)O)n1C
InChIKey: IOZCLHVNQRARRL-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 328.44, ALogP 4.28, HBA 4, HBD 1, PSA 66.02, QED 0.85