lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC(c2ccc(OCc3ccccc3)cc2)Nc2ccccc21
InChIKey: QRWSPZKNYHKHPY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.39, ALogP 4.12, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): Cc1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZRJPAELTYZGKSY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.29, ALogP 2.85, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3cccnc3N2)cc1
InChIKey: CFBOGZARBYDHCN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 281.36, ALogP 3.23, HBA 3, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incubation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: GSUMMBGPXVRPOL-WYQVCHQDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using sucrose substrate
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-WYQVCHQDSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using sucrose substrate
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C\Cc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@](C)(O)CO
InChIKey: XTKNDUKCUUVUEV-KNBDTWKSSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using sucrose substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 799.15, ALogP 11.21, HBA 7, HBD 4, PSA 124.29, QED 0.06
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
InChIKey: MWKCVDOKQBMXSE-BVTKDRHKSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using sucrose substrate
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 815.14, ALogP 10.61, HBA 8, HBD 4, PSA 141.36, QED 0.06
Compound (SMILES): CC(=O)N(C)Cc1cc(Nc2ccnc(N(C)Cc3ccc4[nH]cnc4c3Cl)n2)n[nH]1
InChIKey: QWEVDRWHPRYUQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 439.91, ALogP 3.09, HBA 7, HBD 3, PSA 118.72, QED 0.4
Compound (SMILES): CN1CC[C@@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)Cc4ccc5[nH]cnc5c4Cl)n3)n[nH]2)C1=O
InChIKey: CYXJGDDHTZEOTA-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 451.92, ALogP 3.06, HBA 7, HBD 3, PSA 118.72, QED 0.41
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(NC[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DUAHIAQDKDZLFG-MGPQQGTHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 384.49, ALogP 1.82, HBA 7, HBD 4, PSA 124.85, QED 0.6
Compound (SMILES): CN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: ZDSMRCALKWRRFK-RBSFLKMASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 398.52, ALogP 1.84, HBA 7, HBD 3, PSA 116.06, QED 0.68
Compound (SMILES): CCN(C[C@H]1CC[C@H](N)CC1)c1nccc(Nc2cc([C@H]3CCN(C)C3=O)[nH]n2)n1
InChIKey: XQFLBDFFGHEFGF-BZUAXINKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): CN1CCCC(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: JZPCVBMXZYZXRZ-MRJYIUEKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CCN1CC[C@H](c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: OFBJDUJZLIENIO-BZUAXINKSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 817 nM (pChEMBL 6.090000152587891)
Descriptors: MW 412.54, ALogP 2.23, HBA 7, HBD 3, PSA 116.06, QED 0.64
Compound (SMILES): C[C@H]1CN(C)C(=O)[C@@H]1c1cc(Nc2ccnc(N(C)C[C@H]3CC[C@H](N)CC3)n2)n[nH]1
InChIKey: YPUMLBGKHOOAGO-XLPNERPQSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 412.54, ALogP 2.09, HBA 7, HBD 3, PSA 116.06, QED 0.67
Compound (SMILES): CN1CC(C)(C)C(c2cc(Nc3ccnc(N(C)C[C@H]4CC[C@H](N)CC4)n3)n[nH]2)C1=O
InChIKey: DKEUOXSDCJEDEV-VNHLFDKOSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 426.57, ALogP 2.48, HBA 7, HBD 3, PSA 116.06, QED 0.65
Compound (SMILES): COC(=O)c1cc(C)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: JTROMNJXIJLLPR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 379.38, ALogP 3.97, HBA 5, HBD 0, PSA 55.32, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: KAAROBOCNKCFPR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 365.36, ALogP 3.89, HBA 4, HBD 1, PSA 66.32, QED 0.89
Compound (SMILES): COC(=O)c1cc(C)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: DRLLTGIIWLFNCG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 380.37, ALogP 2.92, HBA 6, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCN(c3ccccc3C(F)(F)F)CC2)n1
InChIKey: KCJJZNLXEHBNFR-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.34, ALogP 2.83, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): COC(=O)c1cc(C)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIKey: ZCCYWMHVJGKRJT-OKILXGFUSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 406.41, ALogP 3.16, HBA 6, HBD 0, PSA 58.56, QED 0.73
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@@H]3CN(c4ccccc4C(F)(F)F)C[C@@H]3C2)n1
InChIKey: PXPRQLLDPCBTLI-BETUJISGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 392.38, ALogP 3.07, HBA 5, HBD 1, PSA 69.56, QED 0.87
Compound (SMILES): COC(=O)c1cc(C)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: LLCHFIAHPDXANX-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 405.42, ALogP 4.22, HBA 5, HBD 0, PSA 55.32, QED 0.72
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): O=C(O)c1ccnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: GWAZWZFRMBNMBU-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.37, ALogP 3.82, HBA 4, HBD 1, PSA 66.32, QED 0.88
Compound (SMILES): O=C(O)c1cc(C(F)(F)F)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: IMUYWPKNDWWTQI-CNDDSTCGSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 445.36, ALogP 4.84, HBA 4, HBD 1, PSA 66.32, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: BPXOORUEPPGPFJ-XYYAHUGASA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.39, ALogP 3.83, HBA 5, HBD 1, PSA 75.55, QED 0.83
Compound (SMILES): CC(C)c1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: PLXCPNJNLUUBQE-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.45, ALogP 4.95, HBA 4, HBD 1, PSA 66.32, QED 0.76
Compound (SMILES): Cc1nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc(C(=O)O)c1C
InChIKey: DQJDUSZXQDVXID-QKDCVEJESA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 405.42, ALogP 4.44, HBA 4, HBD 1, PSA 66.32, QED 0.82
Compound (SMILES): Cc1cnc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIKey: PXPHVAUPBVENDI-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Cc1nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C(=O)O
InChIKey: WWYOBWAZNBTSNL-ZSOGYDGISA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from RBP4 (unknown origin) by scintillation proximity assay
Measurement: IC50 = 40.8 nM (pChEMBL 7.389999866485596)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): COc1ccc(/C=C2\OC(=O)C=C2[C@H]2CC[C@]3(O)[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](O)[C@H](O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)cc1
InChIKey: UTMWHHJOAQFPEG-KPKWJCCCSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 899.08, ALogP 4.27, HBA 15, HBD 6, PSA 212.29, QED 0.15
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7ccc(F)cc7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CLCWBJMDCCCGDD-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 887.05, ALogP 4.4, HBA 14, HBD 6, PSA 203.06, QED 0.16
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)O/C7=C\c7cccc([N+](=O)[O-])c7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey: CHHJGGLFTSGUPZ-REODVXNFSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-2/alpha-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P06687
Assay: Inhibition of Wistar rat brain Na(+)/K(+) ATPase alpha-2/3 assessed as amount of Pi release after 1 hr by colorimetric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 914.05, ALogP 4.17, HBA 16, HBD 6, PSA 246.2, QED 0.09
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 mins
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): Nc1cc(=O)[nH]c(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)n1
InChIKey: UMMNBRLOQFZHFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.48, ALogP 0.34, HBA 9, HBD 4, PSA 173.92, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)CSc3nc(O)cc(=O)[nH]3)sc2c1
InChIKey: YKYXXBLBTOMPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.46, ALogP 0.46, HBA 9, HBD 4, PSA 168.13, QED 0.35
Compound (SMILES): Nc1nc(SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)nc2[nH]ncc12
InChIKey: GLIQRLMDIMFZCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by by stopped flow CO2 hydration method
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.5, ALogP 0.92, HBA 10, HBD 4, PSA 182.63, QED 0.26
Compound (SMILES): Nn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: XAQRKJSXPMWKRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.58, ALogP 1.57, HBA 10, HBD 3, PSA 158.88, QED 0.27
Compound (SMILES): Cc1ccc(OCc2nnc(SCC(=O)Nc3nc4ccc(S(N)(=O)=O)cc4s3)n2N)cc1Cl
InChIKey: GMHUQSIXHTWUOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 540.05, ALogP 2.52, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): Nn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: WPQYQOKDKKLYJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 560.47, ALogP 2.87, HBA 11, HBD 3, PSA 168.11, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIKey: CUUCLHRCIMVYFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 45.4 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.52, ALogP 0.64, HBA 8, HBD 4, PSA 174.34, QED 0.43
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1N
InChIKey: ONZHQMXVJMQHDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.41, ALogP 0.23, HBA 9, HBD 3, PSA 169.78, QED 0.58
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(N)c1C#N
InChIKey: ALCDVBXXBOCFPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 423.51, ALogP 0.95, HBA 10, HBD 3, PSA 169.78, QED 0.51
Compound (SMILES): Nc1ncnc2c1cnn2CC(=O)Nc1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: IPLZGNZXMVFUPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 404.44, ALogP 0.3, HBA 10, HBD 3, PSA 171.77, QED 0.44
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ncnc(N)c12
InChIKey: GIFXMVMRMGFSDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.53, ALogP 1.03, HBA 11, HBD 3, PSA 171.77, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=O)Cn3ncc4c(=O)[nH]cnc43)sc2c1
InChIKey: DHZAOJRHVCSCGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 405.42, ALogP 0.02, HBA 9, HBD 3, PSA 165.72, QED 0.43
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2nc[nH]c(=O)c12
InChIKey: QXJLKMQKBUIDKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 451.52, ALogP 0.74, HBA 10, HBD 3, PSA 165.72, QED 0.37
Compound (SMILES): N#Cc1cnn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c1NC(=S)Nc1ccccc1
InChIKey: GULFCSJATVSWDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 512.6, ALogP 2.46, HBA 9, HBD 4, PSA 167.82, QED 0.28
Compound (SMILES): CSc1nn(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c(NC(=S)Nc2ccccc2)c1C#N
InChIKey: CINWICXFRLTDDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 558.7, ALogP 3.18, HBA 10, HBD 4, PSA 167.82, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)NCCNC(=S)Nc3nc4ccc(S(N)(=O)=O)cc4s3)sc2c1
InChIKey: FRZBIBZMUGOBEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 602.8, ALogP 1.47, HBA 10, HBD 6, PSA 194.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc2nc(NC(=S)N3CCN(C(=S)Nc4nc5ccc(S(N)(=O)=O)cc5s4)CC3)sc2c1
InChIKey: NYUFDANXLXKAFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 628.83, ALogP 1.91, HBA 10, HBD 4, PSA 176.64, QED 0.24
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)NCCN/C(=N/c1nc2ccc(S(N)(=O)=O)cc2s1)SC
InChIKey: GAOYFSUEXBKHRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 630.85, ALogP 2.78, HBA 12, HBD 4, PSA 194.88, QED 0.13
Compound (SMILES): CS/C(=N\c1nc2ccc(S(N)(=O)=O)cc2s1)N1CCN(/C(=N/c2nc3ccc(S(N)(=O)=O)cc3s2)SC)CC1
InChIKey: AFDJBOASJSIGOR-ZDSKVHJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by by stopped flow CO2 hydration method
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 656.89, ALogP 3.22, HBA 12, HBD 2, PSA 177.3, QED 0.24
Compound (SMILES): C[C@H](CCCn1cc(CCCC(=O)O)nn1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BXCGUSKABBJDQP-NSDFNNNCSA-N
Target: CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q11201
Assay: Inhibition of ST3Gal 1 (unknown origin)
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 499.74, ALogP 6.12, HBA 5, HBD 2, PSA 88.24, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CCC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OFFHHADQGWYMRD-HYFGXOPYSA-N
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of ST6Gal 1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 668.79, ALogP 6.85, HBA 10, HBD 3, PSA 194.99, QED 0.12
Compound (SMILES): CC1CCN(CN2C(=O)/C(=C\c3ccc(C(C)(C)C)cc3)SC2=S)CC1
InChIKey: UKVHWRWCXUNIMN-QGOAFFKASA-N
Target: UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P17443
Assay: Inhibition of Escherichia coli MurG
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 388.6, ALogP 4.87, HBA 4, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CC[C@@H](C(=O)O)[C@H](O)C2)c2ccccn12
InChIKey: PSVGIMRVVSJLCX-IAQYHMDHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.83, ALogP 3.51, HBA 6, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: PXZVETSQGNIYAQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.37, ALogP 4.97, HBA 4, HBD 1, PSA 72.19, QED 0.47
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(F)cccc3Cl)n3c2CCCC3)c(F)c1
InChIKey: LYQOYBQJYMWTBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.81, ALogP 4.75, HBA 4, HBD 1, PSA 72.19, QED 0.62
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3Cl)n3c2CCCC3)c(F)c1
InChIKey: ZENLCDFVQUEFSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 433.27, ALogP 5.26, HBA 4, HBD 1, PSA 72.19, QED 0.57
Compound (SMILES): N#Cc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: JBTNQIRSIMLEKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 423.83, ALogP 4.48, HBA 5, HBD 1, PSA 95.98, QED 0.62
Compound (SMILES): COc1cccc(Cl)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: XYJWRFFZVGIEEG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.85, ALogP 4.62, HBA 5, HBD 1, PSA 81.42, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): N#Cc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: GCPABWQSYTVJOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.38, ALogP 4.85, HBA 5, HBD 1, PSA 95.98, QED 0.45
Compound (SMILES): COc1cccc(C(F)(F)F)c1C(=O)c1nc(-c2ccc(C(=O)O)cc2F)c2n1CCCC2
InChIKey: QMZQFEKUHKOUPA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.4, ALogP 4.98, HBA 5, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPARgamma green from GST-tagged human PPARgamma-LBD after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): COc1ccc([C@H]2C(CN3CCN(c4ccc(OC)cc4)CC3)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: LBNHCYQCKKBHGE-WYMJOSIYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 449.6, ALogP 4.55, HBA 6, HBD 0, PSA 46.53, QED 0.65
Compound (SMILES): COc1ccc(N2CCN(CC3=NOC(C)(C)CC3c3ccccc3)CC2)cc1
InChIKey: CTYTWVYNLUZWIC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 393.53, ALogP 4.16, HBA 5, HBD 0, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(N2CCN(CC3=NO[C@@H]4CCCC[C@@H]4[C@H]3c3ccccc3)CC2)cc1
InChIKey: ABNWMVURYILCJQ-SKBVVQJISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 419.57, ALogP 4.55, HBA 5, HBD 0, PSA 37.3, QED 0.71
Compound (SMILES): CC1(C)CC(c2ccccc2)C(CN2CCC(c3noc4cc(F)ccc34)CC2)=NO1
InChIKey: BELOOOVTNYOWCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 421.52, ALogP 5.49, HBA 5, HBD 0, PSA 50.86, QED 0.56
Compound (SMILES): Fc1ccc2c(C3CCN(CC4=NO[C@@H]5CCCC[C@@H]5[C@H]4c4ccccc4)CC3)noc2c1
InChIKey: XVLXLYYBNIGSNU-BBVWWWHTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 447.55, ALogP 5.88, HBA 5, HBD 0, PSA 50.86, QED 0.5
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)C(CN2CCC(c3noc4cc(F)ccc34)CC2)=NO1
InChIKey: MHIKNCMHNKLWMA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 455.96, ALogP 6.14, HBA 5, HBD 0, PSA 50.86, QED 0.47
Compound (SMILES): CC1(C)CC(c2ccccc2)C(CN2CCN(c3cccc(Cl)c3Cl)CC2)=NO1
InChIKey: VLQFQWHSVBLMNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 432.4, ALogP 5.45, HBA 4, HBD 0, PSA 28.07, QED 0.64
Compound (SMILES): c1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: OMKSAZYYKOPEHV-ZDJNHPEVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 6.52, HBA 3, HBD 0, PSA 26.52, QED 0.39
Compound (SMILES): COc1ccc([C@H]2C(Cn3c4ccccc4c4ccccc43)=NO[C@@H]3CCCC[C@H]23)cc1
InChIKey: OUUNCNBZJBPHSV-MLKSZZLFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 424.54, ALogP 6.53, HBA 4, HBD 0, PSA 35.75, QED 0.37
Compound (SMILES): CC1(C)CC(c2ccc(Cl)cc2)C(Cn2c3ccccc3c3ccccc32)=NO1
InChIKey: RWXBISJRHAJBBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.93, ALogP 6.79, HBA 3, HBD 0, PSA 26.52, QED 0.37
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: VDCMSAPMMOGVEM-IIKZURRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 388.47, ALogP 3.18, HBA 4, HBD 3, PSA 68.72, QED 0.6
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: OCQYSVXHJKZEAM-ZXDAUSHFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 402.49, ALogP 3.57, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: OJCRNYZGLJWTTC-IIKZURRYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 1.94 nM (pChEMBL 8.710000038146973)
Descriptors: MW 406.46, ALogP 3.13, HBA 4, HBD 3, PSA 68.72, QED 0.61
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: TUIFNBATPUWTSR-FPZVKAKLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cells
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 424.45, ALogP 3.43, HBA 4, HBD 3, PSA 68.72, QED 0.59
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: IBRKUOKBPODPAG-NWKBEHDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 442.44, ALogP 3.72, HBA 4, HBD 3, PSA 68.72, QED 0.54
Compound (SMILES): CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: FOJXQGHMKSHECK-QXDXPAAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.48, ALogP 3.25, HBA 5, HBD 2, PSA 65.82, QED 0.66
Compound (SMILES): CCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2nc4ccccc4cc2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: ZSMAGMCBOOIRNX-XXCZMEBESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 414.51, ALogP 3.64, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIKey: ZTZJBSOOYPRHDV-QXDXPAAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.47, ALogP 3.2, HBA 5, HBD 2, PSA 65.82, QED 0.67
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)F)CC[C@]314
InChIKey: UULHRXOCFWRJRG-WWXLJHPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 436.46, ALogP 3.49, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)N(CC(F)(F)F)CC[C@]314
InChIKey: FBQJOEBDBGIZOL-QCXVOOQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.45, ALogP 3.79, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of human VHR using pNPP substrate by spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIKey: CKTOCNIMPWRZSV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 450.5, ALogP 6.08, HBA 3, HBD 1, PSA 45.05, QED 0.49
Compound (SMILES): CN1CCC(COCc2cc(-c3ccc(C#N)cc3)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIKey: AGAVJQRYUXAJGE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human NK1 receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.53, ALogP 6.42, HBA 3, HBD 0, PSA 36.26, QED 0.42
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cc4)C[C@H]3C)nc21
InChIKey: MQKKAQLHMBBFHM-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4F)C[C@H]3C)nc21
InChIKey: DJELAMXUNKZXCL-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccc(F)c4)C[C@H]3C)nc21
InChIKey: ZJCWMJGOWBGMOH-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 421.48, ALogP 2.72, HBA 8, HBD 1, PSA 84.81, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccc(F)cn4)C[C@H]3C)nc21
InChIKey: MLKYZAOUHNKPGX-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 2723 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.47, ALogP 2.11, HBA 9, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccc4)C[C@H]3C)nc21
InChIKey: RQPQGMWYGNBUKK-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 403.49, ALogP 2.58, HBA 8, HBD 1, PSA 84.81, QED 0.56
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccccn4)C[C@H]3C)nc21
InChIKey: HOMZMCWVXKVXLX-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 3087 nM (pChEMBL 5.510000228881836)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cccnc4)C[C@H]3C)nc21
InChIKey: ANVXHXGEVYBTKN-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 8689 nM (pChEMBL 5.059999942779541)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ccncc4)C[C@H]3C)nc21
InChIKey: GSHURFXAZDZQNT-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 8024 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.48, ALogP 1.97, HBA 9, HBD 1, PSA 97.7, QED 0.55
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncccn4)C[C@H]3C)nc21
InChIKey: UGNIFDZRCGZKQD-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 1547 nM (pChEMBL 5.809999942779541)
Descriptors: MW 405.47, ALogP 1.37, HBA 10, HBD 1, PSA 110.59, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc3c4cccc(OC)c4nc(N)n3n2)[C@H](C)C1
InChIKey: AVHLJSGXVGYCKK-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 8394 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)c1
InChIKey: VHWVPUSSAQURNZ-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cc1
InChIKey: SAFUTBJYBAFUQI-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 433.52, ALogP 2.59, HBA 9, HBD 1, PSA 94.04, QED 0.51
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnn(C)c4)C[C@H]3C)nc21
InChIKey: RDJIFVXEHXFTIX-CYBMUJFWSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 407.48, ALogP 1.31, HBA 10, HBD 1, PSA 102.63, QED 0.54
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4ncc(C)s4)C[C@H]3C)nc21
InChIKey: JQQRLDARMNMUCR-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnc(C)s4)C[C@H]3C)nc21
InChIKey: OVMXDDOSKRBABS-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 424.53, ALogP 2.34, HBA 10, HBD 1, PSA 97.7, QED 0.53
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4sc(C)nc4C)C[C@H]3C)nc21
InChIKey: SBASPANLGYDWOU-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.56, ALogP 2.65, HBA 10, HBD 1, PSA 97.7, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4nsnc4Cl)C[C@H]3C)nc21
InChIKey: LAFTYKBPQFGFAN-SNVBAGLBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.94, ALogP 2.08, HBA 11, HBD 1, PSA 110.59, QED 0.5