lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H](CNCCc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1
InChIKey: IVYVLKJUKLKWIR-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 401.54, ALogP 4.74, HBA 5, HBD 2, PSA 58.04, QED 0.42
Compound (SMILES): O[C@@H](CNCCc1ccc(-c2csc(-c3cccnc3)n2)cc1)c1cccnc1
InChIKey: GZIZHOPNLLEEEV-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 402.52, ALogP 4.13, HBA 6, HBD 2, PSA 70.93, QED 0.43
Compound (SMILES): CCOC(=O)c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: VSUOVIRJAATASJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 376.21, ALogP 2.68, HBA 7, HBD 1, PSA 81.41, QED 0.69
Compound (SMILES): O[C@@H](CNCCc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1
InChIKey: MYZUCBTUHNWFNO-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 393.43, ALogP 4.09, HBA 5, HBD 2, PSA 58.04, QED 0.59
Compound (SMILES): CNc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: NPQVWPSAOYDXDM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 333.19, ALogP 2.54, HBA 6, HBD 2, PSA 67.14, QED 0.77
Compound (SMILES): Cc1nc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)cs1
InChIKey: GYBRSFWAQZVMDN-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 466.03, ALogP 4.01, HBA 6, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): COc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: INYNIXBFZMZCRO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.18, ALogP 2.51, HBA 6, HBD 1, PSA 64.34, QED 0.79
Compound (SMILES): CCc1nc(-c2ccc(CCNC[C@H](O)c3ccc(Cl)c(NS(C)(=O)=O)c3)cc2)cs1
InChIKey: SKITYPZQTWAIGC-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 480.06, ALogP 4.26, HBA 6, HBD 3, PSA 91.32, QED 0.38
Compound (SMILES): CSc1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: WDQLKDAPTHYYSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 350.25, ALogP 3.22, HBA 6, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Cc1ccc([C@@H](O)CNCCc2ccc(-c3csc(-c4ccccc4)n3)cc2)cc1NS(C)(=O)=O
InChIKey: ORADEIWFZAHOJV-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 507.68, ALogP 5.02, HBA 6, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): Clc1ccccc1-c1cc(NCc2cccnc2)n2ncc(Br)c2n1
InChIKey: KVSIJRIBZQPYQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.69, ALogP 4.82, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cscn2)cc1)c1cccnc1
InChIKey: ZYUCOCQMSLRKPR-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.44, ALogP 2.91, HBA 6, HBD 2, PSA 67.27, QED 0.62
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(C3CCCCC3)nc12
InChIKey: IWWXGZZNTKDQFP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 386.3, ALogP 4.55, HBA 5, HBD 1, PSA 55.11, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: MPBSKGHZYFSSQJ-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.46, ALogP 3.22, HBA 6, HBD 2, PSA 67.27, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: ILWOOGUHZKNTQQ-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1
InChIKey: KSSIJUJWXZXKGL-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.43, ALogP 3.93, HBA 6, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(C3CCCNC3)nc12
InChIKey: XETHRXRKOYUSND-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.29, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(C(F)(F)F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: FLWOQXKQFAFQHU-DNVCBOLYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3ccc(O)cc13)C2Cc1ccccc1
InChIKey: VQQLTXOELCKOQJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 452.55, ALogP 6.02, HBA 3, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): CCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)cs1
InChIKey: UWPKBBIINUNEAU-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.49, ALogP 3.47, HBA 6, HBD 2, PSA 67.27, QED 0.57
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(C3CCNCC3)nc12
InChIKey: IUARYRNDPHIJMI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 387.29, ALogP 2.97, HBA 6, HBD 2, PSA 67.14, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F
InChIKey: UBCLRDQHUNDJBO-MLGOLLRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.41, ALogP 3.36, HBA 5, HBD 1, PSA 77.04, QED 0.53
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(C3CCCC3)n2)cc1)c1cccnc1
InChIKey: ISJPANQFRQXZLQ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 409.56, ALogP 4.56, HBA 6, HBD 2, PSA 67.27, QED 0.51
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3ccccc3)n2)cc1)c1cccnc1
InChIKey: BJYIHFRHJDQJJX-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 417.53, ALogP 4.57, HBA 6, HBD 2, PSA 67.27, QED 0.39
Compound (SMILES): NC(CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-BROWOHMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12
InChIKey: ODXFLRSMORNOLT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.21, ALogP 3.76, HBA 6, HBD 1, PSA 68.25, QED 0.59
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3cccnc3)n2)cc1)c1cccnc1
InChIKey: FVZJCHVJRCLDEM-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 418.52, ALogP 3.97, HBA 7, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2csc(-c3ccncc3)n2)cc1)c1cccnc1
InChIKey: HCYMCYGSEHNSSU-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 418.52, ALogP 3.97, HBA 7, HBD 2, PSA 80.16, QED 0.4
Compound (SMILES): Brc1cnn2c(NCc3cccnc3)cc(-c3cccs3)nc12
InChIKey: JQSIFAJCGCUSRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.28, ALogP 4.23, HBA 6, HBD 1, PSA 55.11, QED 0.57
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cocn2)cc1)c1cccnc1
InChIKey: YCSRNOVZOWNBTD-SFHVURJKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 325.37, ALogP 2.44, HBA 6, HBD 2, PSA 80.41, QED 0.62
Compound (SMILES): Nc1cc(-c2ccccc2)nc2c(Br)cnn12
InChIKey: KZBYHVHAUOAPIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-CHK1 expressed in baculovirus after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 289.14, ALogP 2.74, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2cnco2)cc1)c1cccnc1
InChIKey: DSGOVYOOENSLTR-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.37, ALogP 2.44, HBA 6, HBD 2, PSA 80.41, QED 0.62
Compound (SMILES): CNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
InChIKey: ZIUASOZHSLOGGL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 337.61, ALogP 3.85, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2ncco2)cc1)c1cccnc1
InChIKey: MAGKIDSRENBJSX-KRWDZBQOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human adrenergic beta-3 receptor expressed in CHO cells assessed as cAMP production
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.37, ALogP 2.44, HBA 6, HBD 2, PSA 80.41, QED 0.62
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: PWBSQBGRKYZZLO-JGCDQOMISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.41, ALogP 2.33, HBA 6, HBD 2, PSA 97.27, QED 0.49
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: ZIWAFXVDJBIERB-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 339.4, ALogP 2.75, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): CCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: HGWFPEHKILIAAE-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 353.42, ALogP 3, HBA 6, HBD 2, PSA 80.41, QED 0.58
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)NC1CCc2cc(F)ccc2C1Cc1ccc(C(F)(F)F)cc1
InChIKey: OKQJAECBEIPRAR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 508.52, ALogP 7.17, HBA 2, HBD 3, PSA 61.36, QED 0.26
Compound (SMILES): Fc1ccccc1-c1cc(Nc2ccccc2)n2ncc(Br)c2n1
InChIKey: CEWHMIZIYKEIJM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 13310 nM (pChEMBL 4.880000114440918)
Descriptors: MW 383.22, ALogP 5.04, HBA 4, HBD 1, PSA 42.22, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(F)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: WDVRUZIVDQWSPW-VVAGSORKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 479.4, ALogP 3.31, HBA 5, HBD 1, PSA 77.04, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)cc1
InChIKey: TUGJJKKQXXMMGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.77, ALogP 4.96, HBA 6, HBD 1, PSA 76.36, QED 0.45
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2ccccc2C1Cc1ccccc1
InChIKey: QEMYRXIETDRZCN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.52, ALogP 5.7, HBA 2, HBD 2, PSA 54.02, QED 0.46
Compound (SMILES): Fc1ccccc1-c1cc(NCc2ccccc2)n2ncc(Br)c2n1
InChIKey: DCBRAXZJVSSKHB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.25, ALogP 4.91, HBA 4, HBD 1, PSA 42.22, QED 0.53
Compound (SMILES): Clc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1
InChIKey: QGUUCHXMALEGPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 430.69, ALogP 4.66, HBA 6, HBD 1, PSA 64.34, QED 0.47
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1ccnc1)Cc1cc(F)c(F)cc1F
InChIKey: CKIFCELIDODOGV-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1
InChIKey: ZJPTYSOMOUSPHW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.24, ALogP 4.14, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): Brc1cnn2c(NCOc3cccnc3)cc(-c3ccccc3)nc12
InChIKey: DJTAYMHBNPHQLL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 396.25, ALogP 4, HBA 6, HBD 1, PSA 64.34, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccccc1
InChIKey: HLMMYNCSAQLMGG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.54, ALogP 5.71, HBA 3, HBD 2, PSA 63.25, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cccn1)Cc1cc(F)c(F)cc1F
InChIKey: ASFYIXILCUZSMU-ZGTOLYCTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.41, ALogP 2.45, HBA 7, HBD 1, PSA 94.86, QED 0.43
Compound (SMILES): CC(C)c1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: BFBYARFWWVASFC-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 367.45, ALogP 3.56, HBA 6, HBD 2, PSA 80.41, QED 0.56
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2C1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-ZRKZCGFPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cncn1)Cc1cc(F)c(F)cc1F
InChIKey: ALGBOHOONNECEK-IAQYHMDHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.4, ALogP 1.85, HBA 8, HBD 1, PSA 107.75, QED 0.42
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccccc1
InChIKey: FXFUGZJVGIYTPJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.51, ALogP 5.84, HBA 2, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(Br)ccc2C1Cc1ccccc1
InChIKey: GRMQPDUTUVTBPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.41, ALogP 6.46, HBA 2, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): COCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: NSGBLDXWYROQLS-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 369.42, ALogP 2.59, HBA 7, HBD 2, PSA 89.64, QED 0.53
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2c(Cl)cccc2C1Cc1ccccc1
InChIKey: IGLYWXHZBJDYEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): O[C@@H](CNCCOc1ccc(-c2coc(COCc3ccccc3)n2)cc1)c1cccnc1
InChIKey: CUDRJWAWTWOKFG-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.52, ALogP 4.16, HBA 7, HBD 2, PSA 89.64, QED 0.32
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(Cl)ccc2C1Cc1ccccc1
InChIKey: RHIDQKHRPVMEGG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2ccc(Cl)cc2C1Cc1ccccc1
InChIKey: NFFVSJUMRUCIOC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 441.96, ALogP 6.35, HBA 2, HBD 2, PSA 54.02, QED 0.39
Compound (SMILES): OCc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)co1
InChIKey: RWMISMMPEKUDEO-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-2 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 355.39, ALogP 1.93, HBA 7, HBD 3, PSA 100.64, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1ccccc1)C(NC(=O)Nc1cccc3cnccc13)CC2
InChIKey: MQYUBTNIICFEKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): Cc1ocnc1-c1ccc(OCCNC[C@H](O)c2cccnc2)cc1
InChIKey: KMQYMRBSZURXSU-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 339.4, ALogP 2.75, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): Cc1nc(-c2ccc(OCCNC[C@H](O)c3cccnc3)cc2)c(C)o1
InChIKey: CEDBTJYQDBHURZ-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]iodocyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 353.42, ALogP 3.06, HBA 6, HBD 2, PSA 80.41, QED 0.61
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1cccs1
InChIKey: JKABFGLBOSYBEB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 431.54, ALogP 5.9, HBA 3, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccoc1
InChIKey: MVMZTCPJMDJVMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.47, ALogP 5.43, HBA 3, HBD 2, PSA 67.16, QED 0.47
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccnc1
InChIKey: LNMXHEJXRPUGBT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 438.53, ALogP 5.1, HBA 4, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): C=CCC1c2ccc(F)cc2CCC1NC(=O)Nc1cccc2cnccc12
InChIKey: GIZOKURWNNMZGN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.45, ALogP 5.17, HBA 2, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1CC1CC1
InChIKey: CJEPXBCVAFEBJW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 389.47, ALogP 5.39, HBA 2, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(O)ccc2C1Cc1ccccc1
InChIKey: UFYQTAFLSSXIDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.52, ALogP 5.4, HBA 3, HBD 3, PSA 74.25, QED 0.41
Compound (SMILES): N#CCC1c2ccc(Cl)cc2CCC1NC(=O)Nc1cccc2cnccc12
InChIKey: CQLVRVGGQWQYDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium by FLIPR method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.87, ALogP 5.02, HBA 3, HBD 2, PSA 77.81, QED 0.66
Compound (SMILES): COc1ccc(CC2c3ccc(OC)cc3CCC2NC(=O)Nc2cccc3cnccc23)cc1
InChIKey: FFNSSAROKQYYJN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.57, ALogP 5.71, HBA 4, HBD 2, PSA 72.48, QED 0.38
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(C(F)(F)F)cc1
InChIKey: CMULUUOLGHSJSP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 505.54, ALogP 6.73, HBA 3, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(C#N)cc1
InChIKey: HVIMFCCKQDZURG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.55, ALogP 5.58, HBA 4, HBD 2, PSA 87.04, QED 0.41
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1ccc(Br)cc1
InChIKey: GIZLJLIUXDEINF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 516.44, ALogP 6.47, HBA 3, HBD 2, PSA 63.25, QED 0.32
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC1CCc2cc(F)ccc2C1Cc1ccc(C(F)(F)F)cc1
InChIKey: QZVYUUWIXJXMEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 493.5, ALogP 6.86, HBA 2, HBD 2, PSA 54.02, QED 0.31
Compound (SMILES): COc1ccc2c(c1)CCC(NC(=O)Nc1cccc3cnccc13)C2Cc1cccc(Cl)c1
InChIKey: YXOZWAFCDLJIBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.99, ALogP 6.36, HBA 3, HBD 2, PSA 63.25, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: CFZKVSJVCMVNIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 567.55, ALogP 4.89, HBA 8, HBD 1, PSA 124.32, QED 0.33
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCc4cc(-c5ccccc5S(N)(=O)=O)ccc43)cc12
InChIKey: CCFWKNLIRQRUNI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 568.54, ALogP 4.13, HBA 8, HBD 2, PSA 150.34, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: XHQQGQFQAWEVIF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 581.58, ALogP 5.28, HBA 8, HBD 1, PSA 124.32, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)C(=O)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: OCTOPOAZOCYOEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 595.56, ALogP 4.92, HBA 9, HBD 1, PSA 141.39, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)C(O)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: ZXZABNZWYVFDLE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 597.58, ALogP 4.77, HBA 9, HBD 2, PSA 144.55, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)OCCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: BCVQZCGMASZWQZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 583.55, ALogP 4.72, HBA 9, HBD 1, PSA 133.55, QED 0.32
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCCCc4cc(-c5ccccc5S(N)(=O)=O)ccc43)cc12
InChIKey: CADZMYPNJCAWKC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 596.59, ALogP 4.91, HBA 8, HBD 2, PSA 150.34, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: JKCGUWRGCYXLEC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 542.58, ALogP 2.97, HBA 9, HBD 2, PSA 167.41, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(F)(F)F)nn1-c1ccc2onc(N)c2c1
InChIKey: BRLTVGDGMKFKFB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 546.55, ALogP 5.55, HBA 7, HBD 1, PSA 93.42, QED 0.31
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: YFVYFDBYGVJKHF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 521.58, ALogP 3.63, HBA 8, HBD 2, PSA 136.51, QED 0.35
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)N3CCc4cc(-c5ccccc5CN5CCCC5)ccc43)cc12
InChIKey: DAVPPEQYICAVFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 572.59, ALogP 6.08, HBA 7, HBD 1, PSA 93.42, QED 0.27
Compound (SMILES): NC(=O)c1cc(C(=O)N2CCc3cc(-c4ccccc4CN4CCCC4)ccc32)n(-c2ccc3onc(N)c3c2)n1
InChIKey: YEIXBTGYWGRTKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 547.62, ALogP 4.16, HBA 8, HBD 2, PSA 136.51, QED 0.33
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)N(C(=O)c1cc(C(N)=O)nn1-c1ccc3onc(N)c3c1)CC2
InChIKey: WINUQADCWAREMP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 542.58, ALogP 2.97, HBA 9, HBD 2, PSA 167.41, QED 0.34
Compound (SMILES): CN(C)CC(=O)N(C)c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: KWYVMQCJFFYRJV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 502.54, ALogP 1.42, HBA 9, HBD 2, PSA 156.82, QED 0.4
Compound (SMILES): CN(C)CC(=O)N(C)c1ccc2c(c1)N(C(=O)c1cc(C(N)=O)nn1-c1ccc3onc(N)c3c1)CC2
InChIKey: MYWSGJYWYNBJIX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 502.54, ALogP 1.42, HBA 9, HBD 2, PSA 156.82, QED 0.4
Compound (SMILES): NC(=O)c1cc(C(=O)N2CCc3cc(N4CCCCCC4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1
InChIKey: GJOXSYZKIRLHQK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 499.53, ALogP 2.8, HBA 8, HBD 2, PSA 153.58, QED 0.44
Compound (SMILES): NC(=O)c1cc(C(=O)N2CCc3ccc(N4CCCCCC4=O)cc32)n(-c2ccc3onc(N)c3c2)n1
InChIKey: DBTTUHJNJGMINA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 499.53, ALogP 2.8, HBA 8, HBD 2, PSA 153.58, QED 0.44
Compound (SMILES): CN(C)Cc1nccn1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: RZGTUPGVGMDLEU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 511.55, ALogP 2.14, HBA 10, HBD 2, PSA 154.33, QED 0.35
Compound (SMILES): CC(=O)N(C)Cc1nccn1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1
InChIKey: SLJDXVSVDADIPW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 539.56, ALogP 2.06, HBA 10, HBD 2, PSA 171.4, QED 0.33
Compound (SMILES): CN(Cc1nccn1-c1ccc2c(c1)CCN2C(=O)c1cc(C(N)=O)nn1-c1ccc2onc(N)c2c1)S(C)(=O)=O
InChIKey: UVHCQZPIXYRHLW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 575.61, ALogP 1.47, HBA 11, HBD 2, PSA 188.47, QED 0.29
Compound (SMILES): NC(=O)c1cc(C(=O)N2CCc3cc(N4CCCCC4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1
InChIKey: ZUZGHTADXDQMQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 485.5, ALogP 2.41, HBA 8, HBD 2, PSA 153.58, QED 0.45
Compound (SMILES): NC(=O)c1cc(C(=O)N2CCc3cc(-n4ccccc4=O)ccc32)n(-c2ccc3onc(N)c3c2)n1
InChIKey: UQHLDZFSQPJXIW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 481.47, ALogP 2.05, HBA 9, HBD 2, PSA 155.27, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: QJDICFDTWUXVNF-FCHUYYIVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442, ALogP 4.12, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2O)cc1
InChIKey: RBZCVQRSGDPGHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.53, ALogP 3.21, HBA 8, HBD 4, PSA 129.37, QED 0.25
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: FEHUWZPSHNZHJA-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 436.99, ALogP 3.98, HBA 4, HBD 0, PSA 50.58, QED 0.73
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1O
InChIKey: MHPMUQSTKVWFPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 491.53, ALogP 2.91, HBA 9, HBD 4, PSA 138.6, QED 0.23
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3C=O)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: LKOZLOFQCWXXGV-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.99, ALogP 3.93, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: NTZJQOPOZSYXJB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 475.53, ALogP 2.96, HBA 8, HBD 4, PSA 129.37, QED 0.24
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccccc1)NNC(=O)c1ccccc1O
InChIKey: SWWKGTCUEFXKBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 459.53, ALogP 3.25, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CN)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ZAMJOUGYZXXDBD-XZOQPEGZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.02, ALogP 3.57, HBA 4, HBD 1, PSA 52.81, QED 0.77
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1)NNC(=O)c1ccccc1O
InChIKey: ZBBDOANJFYXCEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 493.98, ALogP 3.77, HBA 7, HBD 3, PSA 109.14, QED 0.27
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: LZWRPQAFYVWWGP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 489.56, ALogP 3.13, HBA 8, HBD 3, PSA 118.37, QED 0.26
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3CNS(C)(=O)=O)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: ALBKLLMXNTWAOQ-BJKOFHAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.11, ALogP 3.16, HBA 5, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1C1CCCCC1)NNC(=O)c1ccccc1O
InChIKey: AOYKSEHJKBKOKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 465.58, ALogP 3.63, HBA 7, HBD 3, PSA 109.14, QED 0.36
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)NNC(=O)c1ccccc1O
InChIKey: BTEPMLSBJRRYDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 479.95, ALogP 3.85, HBA 7, HBD 3, PSA 109.14, QED 0.29
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)cc1OC
InChIKey: PQINRBCYBBKFGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 505.56, ALogP 3.21, HBA 9, HBD 3, PSA 127.6, QED 0.25
Compound (SMILES): CC(C)N1C[C@@H](C(=O)N2CCN(c3ccccc3Cn3ccnc3)CC2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: NCVYFHYIDHHRRL-IZZNHLLZSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.07, ALogP 4.36, HBA 5, HBD 0, PSA 44.61, QED 0.51
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccccc3O)nnc2-c2ccccc2)cc1
InChIKey: ADKLPEKDSPIHNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 459.53, ALogP 3.5, HBA 7, HBD 3, PSA 109.14, QED 0.3
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)NNC(=O)c1ccccc1O
InChIKey: VSIRKXHRTNBKHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 464.48, ALogP 2.73, HBA 8, HBD 3, PSA 122.03, QED 0.3
Compound (SMILES): Cn1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1
InChIKey: KJNLGZZADDACOL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 383.43, ALogP 1.74, HBA 7, HBD 3, PSA 109.14, QED 0.46
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2-c2ccccc2)n1
InChIKey: APDVOKKLKIEAAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 521.63, ALogP 3.23, HBA 10, HBD 3, PSA 134.92, QED 0.18
Compound (SMILES): Cc1nccn1Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: HFZXMUYVCMYCJC-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 506.09, ALogP 4.67, HBA 5, HBD 0, PSA 44.61, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)NNC(=O)c3ccccc3O)n2C)n1
InChIKey: DGFRNAPOAFIWKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.56, ALogP 1.77, HBA 10, HBD 3, PSA 134.92, QED 0.27
Compound (SMILES): Cc1cncn1Cc1ccccc1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(Cl)cc2)CC1
InChIKey: XIQWGUZTBXYFIW-RRPNLBNLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.09, ALogP 4.67, HBA 5, HBD 0, PSA 44.61, QED 0.49
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)NNC(=O)c1ccc(O)cc1O
InChIKey: VNQYMRPJDKIQFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 386.39, ALogP 0.63, HBA 9, HBD 4, PSA 142.26, QED 0.37
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(OCCO)cc3)nc2c1
InChIKey: IMXXMMCLIROSEZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of human recombinant Chk2
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.31, ALogP 1.7, HBA 4, HBD 3, PSA 101.23, QED 0.67
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: MTYPNDWMMIRFMJ-ZVHZXABRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.49, ALogP 3.28, HBA 8, HBD 2, PSA 105.29, QED 0.26
Compound (SMILES): O=C(CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccccc1)N/N=C/c1ccccc1C(=O)O
InChIKey: JSIJYXBVPSFTOQ-VULFUBBASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.96, ALogP 4.53, HBA 7, HBD 2, PSA 109.47, QED 0.21