lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)N(C)c2ccccc2)C1
InChIKey: GBLVWAKPJGOHBU-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.53, HBA 2, HBD 1, PSA 59.65, QED 0.65
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccc(C)c2)C1
InChIKey: XQFSXHZCPXWBLA-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Oc2ccccc2)C1
InChIKey: JTMIMYFSDMVBSD-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 429.52, ALogP 4.48, HBA 3, HBD 1, PSA 65.64, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccncc2)C1
InChIKey: JNHBAFRNPAUMRQ-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCNCC2)C1
InChIKey: DQZDOMBKCWCMBJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.56, ALogP 2.84, HBA 7, HBD 2, PSA 90.7, QED 0.43
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccc(C)cc2)C1
InChIKey: QMTWERAEGSQGDL-NTKDMRAZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 442.56, ALogP 4.82, HBA 2, HBD 2, PSA 68.44, QED 0.61
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cc(OC)c(OC)c(OC)c2)C1
InChIKey: VXEQCSKVYZKQOR-WZONZLPQSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.61, ALogP 4.53, HBA 5, HBD 2, PSA 96.13, QED 0.48
Compound (SMILES): CCN(CC)C[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: DKHHCZJGQFFHNM-MHECFPHRSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.55, ALogP 4.98, HBA 2, HBD 2, PSA 51.37, QED 0.62
Compound (SMILES): CCN(CC)C(=O)[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccc2)C1
InChIKey: RHIKQVGEWPJKKR-DDVMIGOSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 430.55, ALogP 4.6, HBA 2, HBD 2, PSA 68.44, QED 0.64
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCCCC2)C1
InChIKey: PFZICYJALFAZMZ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.57, ALogP 4.42, HBA 6, HBD 1, PSA 78.67, QED 0.43
Compound (SMILES): COC(=O)C1CCN(CC(O)Cn2nc(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIKey: WMAMQEQQNAMERO-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.61, ALogP 3.82, HBA 8, HBD 1, PSA 104.97, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)cc4)c3)nn2CC(O)CN2CCC(C(N)=O)CC2)C1
InChIKey: MRWJJSUCSMRICR-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S in human JY cells assessed as invariant chain li degradation by Western blotting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 630.6, ALogP 3.13, HBA 7, HBD 2, PSA 121.76, QED 0.39
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2ccccn2)C1
InChIKey: URGPCWMZYZACKR-DYESRHJHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CCN(CC)C(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C(=O)Nc2cccnc2)C1
InChIKey: KDYQLCOJSHGDEY-VGOFRKELSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]I-TAC from human CXCR3 expressed in CHO cells by scintillation proximity assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 429.52, ALogP 3.9, HBA 3, HBD 2, PSA 81.33, QED 0.66
Compound (SMILES): CCSc1nc(N)c2c(C)c(C)sc2n1
InChIKey: XPELZXVJOSLJRI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 239.37, ALogP 3, HBA 5, HBD 1, PSA 51.8, QED 0.65
Compound (SMILES): C=Cn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KXCITGYLZAKTNE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 416.4, ALogP 3.49, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: DLVDVUCRGYJHFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZIPKODOOTJSIEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 449.47, ALogP 4.04, HBA 8, HBD 1, PSA 103.14, QED 0.43
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JKQXAKZVTHNFEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 449.47, ALogP 4.12, HBA 8, HBD 1, PSA 103.14, QED 0.42
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: PGPVKUCEAXXSDX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 505.58, ALogP 5.55, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: CAEIDEVSQAUGPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SPJOIESQTFYCRI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 477.53, ALogP 4.91, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): O=C(Cc1cccs1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: AZLDXOUTWIDEOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JCHVSBJSIWAJIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: BSHVIZOMKDIGSF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.43, ALogP 3, HBA 9, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: FPXXLJCAHCXGGB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 379.41, ALogP 2.51, HBA 9, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: RGWTYDHLECVCQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9.18 nM (pChEMBL 8.039999961853027)
Descriptors: MW 505.58, ALogP 5.63, HBA 8, HBD 1, PSA 103.14, QED 0.29
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12)C(c1ccccc1)c1ccccc1
InChIKey: LWYRFEDQIGXNNB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 539.6, ALogP 5.75, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: PNOQQVSGIKLEDH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 539.6, ALogP 5.82, HBA 8, HBD 1, PSA 103.14, QED 0.26
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: SDSLILQCWQPTPZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.53, ALogP 4.99, HBA 8, HBD 1, PSA 103.14, QED 0.35
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CGEFGGKNDMRHFV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 407.82, ALogP 3.11, HBA 8, HBD 1, PSA 103.14, QED 0.49
Compound (SMILES): O=C(Cc1ccsc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: LRHLBUAJTSIOMS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.53, ALogP 4.22, HBA 9, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: ZRFQRPBTRKJNBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.46, ALogP 4.09, HBA 8, HBD 1, PSA 103.14, QED 0.44
Compound (SMILES): CCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: JFIOINHSYJAPDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 463.5, ALogP 4.6, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: HYCRJTFZZLBVSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.4, ALogP 2.46, HBA 9, HBD 1, PSA 112.37, QED 0.48
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: KLGDQUYPDOFJCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 479.54, ALogP 5.11, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: URTMGLWEEROVNL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 423.44, ALogP 3.61, HBA 8, HBD 1, PSA 103.14, QED 0.46
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SIKRTOIHCJZUGH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc(-c4ccccc4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZGRPHXBYYFJHFB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 491.56, ALogP 5.38, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
InChIKey: IGFBIJDAWSAJIF-UHFFFAOYSA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of human CYP2E1 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.3, ALogP 3.94, HBA 6, HBD 0, PSA 71.04, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc3c(c2)OCO3)oc2c1ccc1occc12
InChIKey: OLRNTGNFKYRPHW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 306.27, ALogP 3.93, HBA 5, HBD 0, PSA 61.81, QED 0.53
Compound (SMILES): COc1c(C(=O)/C=C(\O)c2ccc3c(c2)OCO3)ccc2occc12
InChIKey: UGTDFAIKXQRVER-ZROIWOOFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as substrate by fluorescence based assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.32, ALogP 3.95, HBA 6, HBD 1, PSA 78.13, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)OCO2
InChIKey: VDVJGIYXDVPQLP-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.13, ALogP 1.11, HBA 3, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc([S+](C)[O-])cc1)N2C
InChIKey: YBLWMYFOFQPXMI-UEXOWVPHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.44, ALogP 2.16, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(S(C)(=O)=O)cc1)N2C
InChIKey: HAPMRZPBVFBVGL-UHDQLFAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.44, ALogP 1.83, HBA 5, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2
InChIKey: YDNOASAJYGOBQG-CPWXKJDLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.42, ALogP 2.81, HBA 4, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC(N3)[C@H]2C(=O)OC)cc1
InChIKey: RHZULZDFMYQLIX-UHDQLFAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 305.44, ALogP 3.2, HBA 4, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2CCCF
InChIKey: GBDCEJWZYYZILX-CCRGXQTGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.49, ALogP 3.88, HBA 4, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3CCCF)cc1
InChIKey: LHOOAMLZVNHXAN-IOXAMRCBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 365.51, ALogP 4.27, HBA 4, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SC)cc1)C2
InChIKey: KVHCMVHVGGEFGG-CCRGXQTGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.48, ALogP 3.7, HBA 4, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2
InChIKey: SSYVIQKCLJMLJB-IOXAMRCBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 345.51, ALogP 4.09, HBA 4, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): CCCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SC)cc1)C2
InChIKey: AOCFDQDGDIOFRW-CCRGXQTGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.5, ALogP 3.93, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)cc1)N2C
InChIKey: NGSZLOCYHZRIMB-UHDQLFAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 305.44, ALogP 3.15, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCN1C2CCC1[C@@H](C(=O)OC)[C@@H](c1ccc(SCC)cc1)C2
InChIKey: XIHXZWUTKBABCV-IOXAMRCBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 347.52, ALogP 4.32, HBA 4, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCSc1ccc([C@H]2CC3CCC([C@H]2C(=O)OC)N3C)cc1
InChIKey: BYRGPNIGCQCEQB-INXRADFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 319.47, ALogP 3.54, HBA 4, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(C)C)cc1)N2C
InChIKey: ICUSSYNHQDIHBC-CCRGXQTGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 333.5, ALogP 3.93, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC(F)(F)F)cc1)N2C
InChIKey: UVNCBAMPWZRVGM-CPWXKJDLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 359.41, ALogP 4.04, HBA 4, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(SC)c(Br)c1)N2C
InChIKey: NNQDGWJXUJCRBF-MENKECLHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.34, ALogP 3.91, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(OC)cc1)N2C
InChIKey: GNESBMMZVPTREH-UHDQLFAASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.38, ALogP 2.43, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc([S+](C)[O-])c(Br)c1)N2C
InChIKey: OMORUWMYPOOINH-YNYQRCFRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 400.34, ALogP 2.93, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CC(=O)c1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Br)c1
InChIKey: LBFJKAVSXZGFAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccn2)cc1
InChIKey: AVVKIKWNABJSCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: ZQWXOBLMDBJRLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 by stopped flow CO2 hydrase assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 296.37, ALogP 1.58, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccncc2)cc1
InChIKey: CXBVXOMVANONBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.33, ALogP 0.91, HBA 4, HBD 2, PSA 102.15, QED 0.87
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1CCc1ccccc1
InChIKey: FKRZWNNFTCLNFL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXRalpha expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(F)c1
InChIKey: XAKMDYVUOKFDSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.36, ALogP 1.72, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Cl)c1
InChIKey: XYVXWJDWSLYIMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 330.82, ALogP 2.23, HBA 4, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccncc2)cc1
InChIKey: DWBDLRRSMVHYTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 319.39, ALogP 0.63, HBA 4, HBD 2, PSA 102.15, QED 0.81
Compound (SMILES): [3H]c1ccc([C@H](C)N/C(=N/C#N)Nc2cccc3ncccc23)cc1
InChIKey: PQYCRDPLPKGSME-MEVLSXKGSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Binding affinity at mouse P2X7 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 315.38, ALogP 3.83, HBA 3, HBD 2, PSA 73.1, QED 0.44
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2)s1
InChIKey: PQGMZYDYQJPUJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 298.35, ALogP 0.37, HBA 6, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)c(Br)c1
InChIKey: KVGHLXAKCYPEFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 375.27, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
InChIKey: HFRDTVPDZVGHGW-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 = 49164 nM (pChEMBL 4.309999942779541)
Descriptors: MW 310.4, ALogP 1.25, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2cccs2)cc1
InChIKey: DWGJCBRJYFGGNR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.43, ALogP 1.3, HBA 4, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2cccs2)s1
InChIKey: KROUVPYNINHEBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A by stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 304.38, ALogP 0.43, HBA 7, HBD 2, PSA 115.04, QED 0.79
Compound (SMILES): CCCCC1NCCc2cc(Cl)c(O)cc21
InChIKey: ACJUSWFGYPTYCW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 239.75, ALogP 3.42, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: JWDLYKTZCRIGNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 290.34, ALogP 1.52, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2)cc1
InChIKey: FTDLZZRRCJRQAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 304.37, ALogP 1.19, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2)cc1
InChIKey: DIZLDASYQVXHTB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 318.4, ALogP 1.24, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: YDTATDXEIIVAQM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 assessed as p-nitrophenol release after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.16, ALogP 6.89, HBA 2, HBD 0, PSA 37.38, QED 0.24
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: GPIKIQYFADSPRZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXRbeta expressed in HEK293 cells assessed as inhibition of beta-galactosidase activity by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.44, ALogP 4.29, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(F)c1
InChIKey: NPXJDOTWYYSLEJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1cccc(CCc2ccccc2)c1
InChIKey: DJMIPAXALMXBNX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 327.38, ALogP 4.27, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2)c(Cl)c1
InChIKey: PCTUCNXXOLZRTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydration method
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): Oc1cc2c(cc1Cl)CCNC2Cc1ccccc1
InChIKey: SQICKVBXLWYACA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from dopamine D2 receptor in Wistar rat striatal membrane by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 273.76, ALogP 3.48, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): CCC(C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIKey: LMNOGGWYIMBHHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 356.43, ALogP 2.52, HBA 7, HBD 2, PSA 105.51, QED 0.79
Compound (SMILES): Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: JXMYTVOBSFOHAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: MPLKOFSZQUCZEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: PSLDCUMPPHBRTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): Cc1cccc(C2CN(CCCc3cn(CCCN4CCN(c5nsc6ccccc56)CC4)nn3)CCc3cc(O)c(O)cc32)c1
InChIKey: DQLPWXJRZDXPLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 637.85, ALogP 5.44, HBA 10, HBD 2, PSA 93.78, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cc(CCCCN3CCc4cc(O)c(O)cc4C(c4cccc(C)c4)C3)nn2)CC1
InChIKey: JQGRSOUGXXQUQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 624.83, ALogP 5.23, HBA 9, HBD 2, PSA 90.12, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(CCCN3CCc4cc(O)c(O)cc4C(c4ccccc4C)C3)nn2)CC1
InChIKey: ACWOUFNDQFUXQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 610.8, ALogP 4.84, HBA 9, HBD 2, PSA 90.12, QED 0.23
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: QVXYJVHNRPNRJL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as rate of NADPH consumption using dihydrofolate as substrate
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 4.09, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): COc1cc(-c2cc(C)cc(C)c2)cc(C(C)C#Cc2c(C)nc(N)nc2N)c1
InChIKey: ATFDKOLABYIYCC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Streptococcus pyogenes
UniProt: J7IFZ2
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C
InChIKey: NUZPENCTXJLJCY-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR F98Y mutant by MTS assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.5, ALogP 4.4, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CC1(C)CCCc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: CEHVTERMWMYLCP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.35, ALogP 3.43, HBA 4, HBD 1, PSA 67.51, QED 0.82
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(C)(=O)=O
InChIKey: NDRNIFSBRLCSCZ-OCAPTIKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 191.3, ALogP 1.21, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HIWROFGCKQGFKO-PHIMTYICSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 287.81, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: AJPTYRJZJJWEKE-AOOOYVTPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 322.26, ALogP 3.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccccc1
InChIKey: JINDARNDFYFWDT-TXEJJXNPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 253.37, ALogP 2.64, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIKey: XZYRAPQLDBVPJJ-BETUJISGSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 267.39, ALogP 2.95, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: HOUVPLOZMHLJPB-OKILXGFUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 309.48, ALogP 3.94, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(CCc4c(Br)cc(Br)cc4Br)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: BXTWOLBSTCDPCZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 731.2, ALogP 6.92, HBA 9, HBD 2, PSA 124.4, QED 0.18
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)COc3ccc(Cl)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: AELXUYMSGIUIDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 479.93, ALogP 4.45, HBA 9, HBD 1, PSA 112.37, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: SSKMNRNNTQWAQF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 735.62, ALogP 7.56, HBA 8, HBD 2, PSA 115.17, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(Cc4cccc5ccccc45)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: VLHYTYIUFKCLLE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 530.55, ALogP 5.59, HBA 9, HBD 2, PSA 124.4, QED 0.29
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: NFPYWBMZBCSKTO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 513.95, ALogP 4.65, HBA 9, HBD 1, PSA 112.37, QED 0.32
Compound (SMILES): CCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GFLQNZHMVJDODR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 463.5, ALogP 4.52, HBA 8, HBD 1, PSA 103.14, QED 0.39
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccs3)n3nc(-c4ccco4)nc23)n1
InChIKey: VQTCVICDZZKIIH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccsc3)n3nc(-c4ccco4)nc23)n1
InChIKey: YXNHZEGLDMXIMZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3.88 nM (pChEMBL 8.40999984741211)
Descriptors: MW 435.51, ALogP 4.02, HBA 9, HBD 1, PSA 103.14, QED 0.41
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)Cc3ccc4ccccc4c3)n3nc(-c4ccco4)nc23)n1
InChIKey: VLWKGKLLSDSKFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7.94 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.52, ALogP 4.87, HBA 8, HBD 1, PSA 103.14, QED 0.36
Compound (SMILES): Cn1cc2c(nc(NC(=O)COc3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: GIZJFZFSTGLKAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 389.38, ALogP 2.29, HBA 9, HBD 1, PSA 112.37, QED 0.49
Compound (SMILES): COc1ccc(CC(=O)Nc2nc3nn(CCCc4ccccc4)cc3c3nc(-c4ccco4)nn23)cc1
InChIKey: COTKHURBAYVFIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8.93 nM (pChEMBL 8.050000190734863)
Descriptors: MW 507.55, ALogP 4.56, HBA 9, HBD 1, PSA 112.37, QED 0.31
Compound (SMILES): O=C(Cc1cccc(Cl)c1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: SYESLDXKRRTBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 511.97, ALogP 5.2, HBA 8, HBD 1, PSA 103.14, QED 0.3
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Cc3cccc4ccccc34)n3nc(-c4ccco4)nc23)n1
InChIKey: RNDOSOMHDANIOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 451.49, ALogP 4.48, HBA 8, HBD 1, PSA 103.14, QED 0.4
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: ZLVKAFAJRCAQAS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 497.48, ALogP 4.98, HBA 8, HBD 1, PSA 103.14, QED 0.34
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccc(F)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: MFEDLIMXIUUSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.37, ALogP 2.59, HBA 8, HBD 1, PSA 103.14, QED 0.51
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: TWQZDHMGTHQJOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 495.52, ALogP 4.69, HBA 8, HBD 1, PSA 103.14, QED 0.33