lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(CCC)C2=O)c1
InChIKey: YXVCCRYFYIWBQK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 476.63, ALogP 3.54, HBA 5, HBD 2, PSA 80.28, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCNCC3)c3ccccc3N(C)C2=O)c1
InChIKey: HMHLSSRHOIJRNX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 406.49, ALogP 1.77, HBA 5, HBD 3, PSA 89.07, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N3C[C@H](C)N=C23)c1
InChIKey: NCIUZBAYZNZINS-UUOWRZLLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 423.52, ALogP 4.6, HBA 4, HBD 2, PSA 69.09, QED 0.65
Compound (SMILES): COc1cc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)ccc1OCC(=O)O
InChIKey: JKISBSRHDYZOEO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 572.61, ALogP 4.6, HBA 8, HBD 2, PSA 137.3, QED 0.22
Compound (SMILES): Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1C(Cc1cc[n+]([O-])cc1)c1ccc(OC(F)F)c(OC(F)F)c1
InChIKey: NSHNYBPSXRQLAS-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human MCD
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 587.41, ALogP 6.52, HBA 4, HBD 1, PSA 65.63, QED 0.18
Compound (SMILES): CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): CNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: NKWBMPSIBZQQFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 246.31, ALogP 0.86, HBA 5, HBD 2, PSA 85.33, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(N3CCN(C)CC3)c3ccccc3N(C)C2=O)c1
InChIKey: KKTVXTKJKYRMBP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.52, ALogP 2.11, HBA 5, HBD 2, PSA 80.28, QED 0.78
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(O)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: VWXMUZZYWKEWJY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 484.55, ALogP 4.83, HBA 6, HBD 2, PSA 101.77, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-CTKXPTHMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-OPBVQLBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1018.24
Compound (SMILES): CCNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: QFENMVVNIJTSNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 260.34, ALogP 1.25, HBA 5, HBD 2, PSA 85.33, QED 0.87
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: NPLNAUBFRRXHRY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 498.58, ALogP 5.14, HBA 6, HBD 1, PSA 90.77, QED 0.31
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)[C@H](Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: CLSJNXXMIVKULC-MUUNZHRXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 4.75 nM (pChEMBL 8.319999694824219)
Descriptors: MW 528.61, ALogP 5.15, HBA 7, HBD 1, PSA 100, QED 0.27
Compound (SMILES): NS(=O)(=O)c1cc2cc(CNCCF)sc2o1
InChIKey: SUYKQOFDCDFXPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 278.33, ALogP 1.2, HBA 5, HBD 2, PSA 85.33, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1
InChIKey: ZJNVFBLZPCRQOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 323.4, ALogP 1.83, HBA 6, HBD 2, PSA 98.22, QED 0.75
Compound (SMILES): COc1ccc(CCOC(c2ccc(C)cc2)(c2ccc(C)cc2)C(Oc2nc3c(c(OC)n2)COC3)C(=O)O)cc1
InChIKey: TZPUDTSXRNOQNK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 570.64, ALogP 5.18, HBA 8, HBD 1, PSA 109.23, QED 0.25
Compound (SMILES): COc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: PYQNCKSTTLEMCS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 514.58, ALogP 4.84, HBA 7, HBD 1, PSA 100, QED 0.29
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3CCC21
InChIKey: JCSREICEMHWFAY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1
InChIKey: VZTQPJTYOQZQSD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 302.38, ALogP 0.97, HBA 6, HBD 1, PSA 85.77, QED 0.91
Compound (SMILES): CC(C)CNCc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: BAIISSWGEDKHNE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 288.39, ALogP 1.89, HBA 5, HBD 2, PSA 85.33, QED 0.88
Compound (SMILES): CCCN1CCOC2c3ccsc3CCC21
InChIKey: GRHVCLHQXSTVGR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 237.37, ALogP 2.85, HBA 3, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: KLQJOMKIBCTFIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.2, ALogP 4.46, HBA 3, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O
InChIKey: IGMYMCRTLWRLQQ-IHWYPQMZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by HSV-1 Thymidine Kinase
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 367.33, ALogP 1.85, HBA 4, HBD 2, PSA 83.96, QED 0.79
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-VTJOEILLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1018.24
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)c(OC)c2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(OC)n2)C(=O)O)cc1
InChIKey: UTSWGARHIRATMS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 600.71, ALogP 5.97, HBA 8, HBD 1, PSA 109.23, QED 0.18
Compound (SMILES): COc1ccc(CCOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)C(Oc2nc3c(c(OC)n2)CCC3)C(=O)O)cc1OC
InChIKey: ZXXCWRYARSIMPM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 639.53, ALogP 6.33, HBA 8, HBD 1, PSA 109.23, QED 0.18
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(OC)c(OC)c2)(c2ccc(Cl)cc2)c2ccc(Cl)cc2)n1
InChIKey: RIFDNBGSPYSLKK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 613.49, ALogP 6.15, HBA 8, HBD 1, PSA 109.23, QED 0.19
Compound (SMILES): COc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(OC)c(OC)c2)(c2ccccc2)c2ccccc2)n1
InChIKey: OOUHAJURRQCGRG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 544.6, ALogP 4.85, HBA 8, HBD 1, PSA 109.23, QED 0.25
Compound (SMILES): CCc1ccc(C(OCCc2ccc(OC)cc2)(c2ccc(CC)cc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1
InChIKey: VQUBCMKIGJZUME-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 554.69, ALogP 6.26, HBA 6, HBD 1, PSA 90.77, QED 0.21
Compound (SMILES): COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: QPHBYATYQZEDRC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 392.5, ALogP 1.25, HBA 8, HBD 1, PSA 104.23, QED 0.54
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(O)cc1
InChIKey: PLAOAGFXNCEZMZ-UKTHLTGXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): CCCN(CCc1ccsc1)CCc1cccs1
InChIKey: VTSGZNIOFXBPQI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 279.47, ALogP 4.31, HBA 3, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(C(=O)O)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: JNFNRBRGVCBLHK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 512.56, ALogP 4.83, HBA 6, HBD 2, PSA 118.84, QED 0.29
Compound (SMILES): COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)oc2s1
InChIKey: HWQCNWBSWWQGFL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Compound was evaluated for the inhibition of dansylamide at human carbonic anhydrase II
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 348.45, ALogP 1.24, HBA 7, HBD 1, PSA 95, QED 0.73
Compound (SMILES): CCCN(CCC)C1CCc2ccsc2C1
InChIKey: SIPNIUHKEGJHLT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 237.41, ALogP 3.73, HBA 2, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN(CCC)CC1CCc2ccsc2C1
InChIKey: MUVLUHKHFQKISJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.44, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: BHMZJUVAVWRNLN-QXMHVHEDSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of [3H]methyl dThd phosphorylation by HSV1 TK
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 438.53, ALogP 4.41, HBA 4, HBD 1, PSA 64.09, QED 0.33
Compound (SMILES): Cc1cn(C/C=C\CNC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: SDXCTQZUJCBSEC-QXMHVHEDSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by HSV-1 Thymidine Kinase
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 437.54, ALogP 3.98, HBA 4, HBD 2, PSA 66.89, QED 0.32
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-QDXAIQOISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-KGTLNYSFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1018.24
Compound (SMILES): C/N=C(\S)n1cnc(N)n1
InChIKey: OJLLAPUQDDHCIY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 157.2, ALogP -0.38, HBA 5, HBD 2, PSA 69.09, QED 0.31
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(Nc2ccc(OCC(O)CN(C)C)cc2)n1
InChIKey: VCPXSBULBDYRLT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 3.14, HBA 8, HBD 2, PSA 87.81, QED 0.45
Compound (SMILES): COc1ccc2c(c1)SCC(=O)N2
InChIKey: ZITGVVWIRFDIBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 195.24, ALogP 1.74, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc([N+](=O)[O-])c3)nc2n1
InChIKey: QAVDYADXEMGPAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(O)cc(-c4ccccc4)nc3n2)CC1
InChIKey: MZNYHTOYWYLUGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.08, HBA 7, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1
InChIKey: ZCRPPLDDHBLUES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): NC(=O)Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: HZWWUKPTGCWOGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.03, HBA 4, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1
InChIKey: NIZRNYKHWFUXOA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCOc1ccc2c(=O)cc(-c3ccccc3)n(CC)c2n1
InChIKey: JKRWRMYTHHNAOF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2c1ccc(=O)n2CC
InChIKey: RCDDAILWTKWNPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)C(F)(F)F)n1
InChIKey: UJPGEXNKVDSXSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 321.26, ALogP 2.6, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(N)n1
InChIKey: LZURCICLQQQODJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-SPGBVJAPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-KHSZCUONSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-BVLKABAFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [125I]BH-CCK- binding to peripheral cholecystokinin type B receptor from rat pancreatic acini
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1018.24
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)Nc2ccccc2)n1
InChIKey: GGXXGLMKNDUPRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.74, HBA 5, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): CC(C)N1CCN(Cc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: HEFIDNYHXDTDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from pig cortex
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 364.52, ALogP 2.04, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): Cn1cccc1/C=C1/C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-FMIVXFBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): COc1cccc2[nH]c3c(c12)CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: YWPMTHXISRTRJL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 635.85, ALogP 7.89, HBA 4, HBD 4, PSA 108.14, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cccc(CNC(=O)N(O)C(C)(C)C(=O)[O-])c1.[K+]
InChIKey: WGDSDKMTVZOWMR-KCUXUEJTSA-M
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: The compound was tested for inhibition of purified rat hepatic squalene synthase in the presence of 0.025 mM NADPH
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): COCCOC1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: IKAOQCUXWLHTBZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 536.43, ALogP 4.13, HBA 9, HBD 1, PSA 112.17, QED 0.35
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCOCC3)ccc12
InChIKey: IYMKLWDSUIVPMJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 307.35, ALogP 2.84, HBA 5, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(NC3CCCCC3)ccc12
InChIKey: ZDODJZMITPPZHF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity against adenosine A2 receptor in bovine striatal membranes using [3H]-CGS-21,680 as radioligand
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.41, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIKey: SWOCSPJYINCHOW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 521.74, ALogP 7.7, HBA 5, HBD 2, PSA 96.3, QED 0.13
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)C(C)C(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: PEHQRAPCWPOMLA-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 633.88, ALogP 8.75, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): N=C(N)N1CCCCC1
InChIKey: QUUYRYYUKNNNNS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory Activity against bovine trypsin
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CNCC2CCCN3CCCCC23)c2ccccc21
InChIKey: YIEIEXXGNPCNNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 419.53, ALogP 3.17, HBA 5, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XGQAWSAOLXSEBV-JZJXAQOMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: DEDCWVTYYHSZET-HFTUIWCBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: LDRWRZMQGSNUOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 475.55, ALogP 4.02, HBA 8, HBD 3, PSA 153.3, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(CCOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: PGTQTKDEKOAEFP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 590.53, ALogP 5.3, HBA 9, HBD 1, PSA 112.17, QED 0.31
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21
InChIKey: RHVNICICUIGDJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.58, ALogP 4.31, HBA 5, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC[C@H]4CO)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: IOZYHUPKFFFKEA-HNNXBMFYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 153.8 nM (pChEMBL 6.809999942779541)
Descriptors: MW 478.35, ALogP 3.45, HBA 8, HBD 2, PSA 113.94, QED 0.46
Compound (SMILES): CCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: XIIITWQEAPOZLF-RJGXRXQPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.46, ALogP 4.36, HBA 5, HBD 1, PSA 77.88, QED 0.66
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: LXQDFGKWPJDZOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 52300 nM (pChEMBL 4.28000020980835)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: DGDMBWNOPVGWKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: QPWGTISXOSFSHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: MZSLFJYHWQGRQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.42, ALogP 3.09, HBA 8, HBD 4, PSA 170.29, QED 0.34
Compound (SMILES): COc1ccc([C@@H]2c3ncccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: AIJJGHXRGHAKEG-PCCBWWKXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 389.41, ALogP 3.8, HBA 5, HBD 1, PSA 77.88, QED 0.73
Compound (SMILES): CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: AQEWYBHXBBBFNY-CCDWMCETSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 445.52, ALogP 5.14, HBA 5, HBD 1, PSA 77.88, QED 0.54
Compound (SMILES): CCCOc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: DTXFUEYWZXGNEF-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.49, ALogP 4.59, HBA 6, HBD 1, PSA 87.11, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QSENMPAGYMUVDE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 phosphorylation in LoVo cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 565.1, ALogP 5.5, HBA 10, HBD 1, PSA 97.46, QED 0.25
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-QFIPXVFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for its binding affinity by measuring the displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: FFAMOOJMNMXIFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)ccc1NC(=O)CC1CCCN2CCCC[C@H]12
InChIKey: UYQFMKJXWOUBBI-GWQXNCQPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]methylscopolamine binding to muscarinic M2 receptor in rat heart.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 390.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: GZUGRLHDTNRHQF-OTWHNJEPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 499.64, ALogP 0.69, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)N(C)C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BDYCBAYPVVHILD-JZJXAQOMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(CC)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: LMXPIMORKRARLS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 462.6, ALogP 3.15, HBA 5, HBD 2, PSA 80.28, QED 0.72
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(O)(C5CCOC5=O)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: CCOADJMPSXNLSS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 561.44, ALogP 3.99, HBA 9, HBD 2, PSA 127.35, QED 0.36
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: DZCSRHYERKOYEM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.58, ALogP 3.72, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)c1
InChIKey: JWACXTUOFZCWLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.61, ALogP 2.91, HBA 5, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
InChIKey: AXHWESODWDIJCC-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of GST-IGF1R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 592.17, ALogP 5.8, HBA 10, HBD 1, PSA 91.47, QED 0.22
Compound (SMILES): N#C[C@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O
InChIKey: DEFCTLSYXPNPBX-HNAYVOBHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 495.6 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.35, ALogP 3.42, HBA 8, HBD 2, PSA 124.84, QED 0.45
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4C[C@@H](O)[C@@H](O)C4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: HHGDEKYVLKOVQZ-HDICACEKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined in cell assay
Measurement: IC50 = 130.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.34, ALogP 2.64, HBA 8, HBD 3, PSA 121.28, QED 0.41
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: YPGQTZCJPULNJI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2nc3[nH]c(N)nc(N)c-3n2)c([N+](=O)[O-])cc1OC
InChIKey: RODHWFQOANIJGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.29, ALogP 1.06, HBA 9, HBD 3, PSA 168.1, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: SAJSMJSGTQPZFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.53, ALogP 2.44, HBA 10, HBD 6, PSA 236.69, QED 0.14
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC
InChIKey: QHQRTRHLFGXTBK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 593.64, ALogP 3.4, HBA 12, HBD 4, PSA 214.69, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC(=O)C2C=CC=CC2=N1
InChIKey: CYOWWXVXUCBAPM-MWWJCJHHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition of bovine trypsin
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 560.66, ALogP 0.04, HBA 7, HBD 4, PSA 184.7, QED 0.16
Compound (SMILES): CCOCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: ILKUULNNGMUWFG-KMDXXIMOSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin B receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.49, ALogP 4.33, HBA 6, HBD 1, PSA 87.11, QED 0.58
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: PMUCOFCFESYTCH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 503, ALogP 5.78, HBA 5, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): CCCN(CCC)CC1CCc2sccc2C1
InChIKey: AFLPJFUVXSSHKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 251.44, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): C[C@@H](Nc1[nH]cnc2nc(-c3ccccc3)cc1-2)c1ccccc1
InChIKey: ZAKMPELDDUIRHT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR by Z-LYTE assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 314.39, ALogP 4.75, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1O
InChIKey: TWOVCAQBEASXFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.29, ALogP 0.91, HBA 8, HBD 4, PSA 145.19, QED 0.56
Compound (SMILES): CCOc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: WUNUEBZYLIUGHH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET-3 (ETB assay) binding to human cloned Endothelin B receptor in CHO cells
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 542.63, ALogP 5.54, HBA 7, HBD 1, PSA 100, QED 0.24
Compound (SMILES): c1cc2c(s1)CCC1NCCOC21
InChIKey: SGHOLEWCWYFPCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 195.29, ALogP 1.72, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: GCFWRZGRJQMBPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: SQLIWPPPMPRBNN-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Agonist activity at GluR2 receptor
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.48, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CC(C)[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-JZJXAQOMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GKCJWIJBOCWELM-JZJXAQOMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: HHDFZZZPZFQCII-NXWNEQKCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of alpha IIb beta-3 integrin binding to fibrinogen
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccncc3)nc2n1
InChIKey: FRFATUHEQSVWHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 227.23, ALogP 0.58, HBA 6, HBD 3, PSA 119.39, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NCc2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: LCKXCYYLUZCCMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 315.34, ALogP 1.15, HBA 8, HBD 4, PSA 136.99, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: OQQSQRAGOQLDOR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 435.49, ALogP 3.09, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIKey: GQAWDJWRYSLPGJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.43, ALogP 2.49, HBA 8, HBD 4, PSA 176.08, QED 0.34