lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: FJDWNDYYMRLXGQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 433.92, ALogP 3.65, HBA 9, HBD 1, PSA 97.31, QED 0.42
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCCC(=O)O)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: VZPDVMPOJYCQAZ-KQLDMIQDSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase
Measurement: IC50 = 19.83 nM (pChEMBL 7.699999809265137)
Descriptors: MW 610.65, ALogP 2.07, HBA 12, HBD 3, PSA 200.03, QED 0.16
Compound (SMILES): CCCCCCCC(=O)O[C@@H]1C(=O)C(C)=C2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC(=O)Nc1ccc(C)c(N)c1)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O
InChIKey: AGWJWNMVPPVBRM-QTQTUUICSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase
Measurement: IC50 = 9038 nM (pChEMBL 5.039999961853027)
Descriptors: MW 700.78, ALogP 3.13, HBA 13, HBD 4, PSA 217.85, QED 0.1
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC
InChIKey: ULVSCSFZMZRZHJ-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 304.73, ALogP 3.42, HBA 4, HBD 0, PSA 52.6, QED 0.63
Compound (SMILES): O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1
InChIKey: QELAVTMDKHSMOP-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 303.15, ALogP 3.65, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC1C(=O)CCCC1=O
InChIKey: VSGJHHIAMHUZKF-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 126.16, ALogP 0.94, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC1CC(C)(C)CC(=O)C1=O
InChIKey: WEUZZYGESXCTCU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 154.21, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.5
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc(F)c2F)o1
InChIKey: OKIOHFAQTHIZLS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.22, ALogP 1.85, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: VQKBRDXFGLLDPX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIKey: OUFGAEIXDBKNPC-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 386.46, ALogP 4.19, HBA 3, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: VETSMHJHAVKZAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 507.03, ALogP 4.96, HBA 5, HBD 2, PSA 83.56, QED 0.43
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIKey: ZHTTWVRMGWQEOH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 expressed in COS7 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.36, ALogP 3.5, HBA 7, HBD 5, PSA 131.36, QED 0.35
Compound (SMILES): CC(=O)NC1[C@@H](NC(=N)N)C=C(C(=O)O)O[C@H]1[C@H](O)C(O)CO
InChIKey: ARAIBEBZBOPLMB-OIJFIQNFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 332.31, ALogP -3.58, HBA 7, HBD 8, PSA 198.22, QED 0.18
Compound (SMILES): CC(=O)NC1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](OC(=O)NCCCCCCCCCCCCNC(=O)O[C@H](C(O)CO)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)C1NC(C)=O)C(O)CO
InChIKey: BHKMZIKXLVMPKB-JRMOGIPASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)
Measurement: IC50 = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 916.98, ALogP -2.98, HBA 16, HBD 15, PSA 435.14, QED 0.02
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21
InChIKey: QGGASVLFFHJUTI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2OC)nc2c(N)ncnc21
InChIKey: COCHTDZHHBDUTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): Cc1ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: WNMNDCTVXVBAFC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 297.14, ALogP -1.35, HBA 4, HBD 4, PSA 142, QED 0.4
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc(F)c2)o1
InChIKey: PXQPICNTALESDM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 247.23, ALogP 1.71, HBA 3, HBD 3, PSA 92.11, QED 0.56
Compound (SMILES): CN1C(=O)SC(Cc2ccc(OCCN(C)c3ccccn3)cc2)C1=O
InChIKey: BMIXKAGKXQFYHW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.46, ALogP 2.83, HBA 6, HBD 0, PSA 62.74, QED 0.75
Compound (SMILES): COc1ccc(Br)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: IZFBBJUCHTYXPY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 338.16, ALogP 2.13, HBA 3, HBD 2, PSA 103.84, QED 0.66
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(Cc2ccccc2)c1)P(=O)(O)O
InChIKey: LMXLIUVKPWDEGJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.24, ALogP -0.07, HBA 4, HBD 4, PSA 142, QED 0.41
Compound (SMILES): CCCCn1c([S+]([O-])c2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: SQJNGGVKPFLWCO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 345.43, ALogP 2.38, HBA 7, HBD 1, PSA 101.91, QED 0.69
Compound (SMILES): CCCCn1c([S+]([O-])c2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: LFRDOBXEBOUJJZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 405.48, ALogP 2.4, HBA 9, HBD 1, PSA 120.37, QED 0.57
Compound (SMILES): COc1ccc(-c2nn3c(=O)[nH]c4ccccc4n3c2=O)cc1
InChIKey: PKJGSRHYDOGGLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1070.5 nM (pChEMBL 5.96999979019165)
Descriptors: MW 308.3, ALogP 1.31, HBA 6, HBD 1, PSA 80.87, QED 0.61
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2)nc2c(N)ncnc21
InChIKey: VTZYLBYFMKUSRJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: AGZMSVJTWWUSEQ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.5, ALogP 3.15, HBA 10, HBD 1, PSA 106.54, QED 0.51
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1ccc(Cc2ccccc2)cc1)P(=O)(O)O
InChIKey: DLQWEQGGSDJQTD-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 373.24, ALogP -0.07, HBA 4, HBD 4, PSA 142, QED 0.41
Compound (SMILES): COCO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: ASVJPCQXPWNHDI-OEXSPLCWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 403.47, ALogP 4.3, HBA 4, HBD 0, PSA 30.93, QED 0.65
Compound (SMILES): N#Cc1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: XCKMJEYATWSYHX-CQSZACIVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 289.36, ALogP 2.04, HBA 5, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc(O[C@H]3CC(C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C4CCCCC4)C(C)C)[C@H](C(=O)CC4(C(=O)O)CC4)C3)cc2)cc1
InChIKey: BSBRTBGCGXZSRC-HHWJIYPVSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 674.83, ALogP 5.75, HBA 7, HBD 3, PSA 148.1, QED 0.22
Compound (SMILES): CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: UNZURLUTJYDEEK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.92, ALogP 4.18, HBA 9, HBD 1, PSA 97.31, QED 0.52
Compound (SMILES): O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: BRKULQOUSCHDGS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 246.21, ALogP 3.03, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: XMAWUPHYEABFDR-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2c(F)cccc2F)o1
InChIKey: AUONWCANWHHEEK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.22, ALogP 1.85, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21
InChIKey: CTWGQTGRSYPVSO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C
InChIKey: UJARQLWFLLIFBN-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 238.29, ALogP 3.37, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: NTINAJCDYRYMML-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 240.26, ALogP 2.76, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COC(OC)(C(=O)c1ccccc1)c1ccccc1
InChIKey: KWVGIHKZDCUPEU-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.02, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCC(=O)C(C)=O
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): COc1cc(S(=O)(=O)c2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: GJEOVLOAQBMXCG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.51, ALogP 1.69, HBA 11, HBD 1, PSA 140.68, QED 0.51
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: GPDKREBNFFEDHW-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 255.23, ALogP 2.66, HBA 4, HBD 0, PSA 77.28, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C(=N)N)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: DIBNTRMJSBDGEX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 479.41, ALogP 3.96, HBA 4, HBD 3, PSA 100.67, QED 0.39
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(F)ccc3s2)c2ccccc21
InChIKey: UXEQTQLGTPBEQZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3ccc(F)cc3s2)c2ccccc21
InChIKey: DYNHZTFLLXJYDQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 340.38, ALogP 4.07, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LPUHARRFIWFXIH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.41, ALogP 6.71, HBA 2, HBD 0, PSA 34.14, QED 0.16
Compound (SMILES): O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1
InChIKey: FUEGWHHUYNHBNI-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12337
Assay: Inhibition constant against rabbit liver carboxylesterase using o-NPA (nitrophenyl acetate)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 342.35, ALogP 3.82, HBA 4, HBD 0, PSA 68.28, QED 0.5
Compound (SMILES): C#CCCCn1c(Sc2cc(C)cc(C)c2)nc2c(N)ncnc21
InChIKey: LTBCYYNIVCRAOE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): Nc1[nH]cnc2nc(Sc3cc(Cl)c(Cl)cc3Cl)nc1-2
InChIKey: XNQWZHLNMCVUGP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 346.63, ALogP 4, HBA 5, HBD 2, PSA 80.48, QED 0.69
Compound (SMILES): Nc1ncnc2[nH]c(Sc3cc(Cl)ccc3Cl)nc12
InChIKey: MCNAGVNOAQTXRV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 85100 nM (pChEMBL 4.070000171661377)
Descriptors: MW 312.18, ALogP 3.39, HBA 5, HBD 2, PSA 80.48, QED 0.76
Compound (SMILES): CC(=O)CC(C)=O
InChIKey: YRKCREAYFQTBPV-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 100.12, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N=C(N)N)o2)cc1
InChIKey: YSQLWMBTZIJXLV-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.26, ALogP 1.37, HBA 3, HBD 2, PSA 103.84, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N=C(N)N)o2)cc1
InChIKey: UKVIAEYFSMCIFH-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 243.27, ALogP 1.67, HBA 2, HBD 2, PSA 94.61, QED 0.62
Compound (SMILES): CCOc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: POAULWSYSFAXTP-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 307.74, ALogP 2.41, HBA 3, HBD 2, PSA 103.84, QED 0.67
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCN(C)C2=O)cc1
InChIKey: YPRFZGADERCJFT-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.43, ALogP 2.9, HBA 3, HBD 2, PSA 81.33, QED 0.87
Compound (SMILES): CCc1ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: HVSBCPCHSZCYEN-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.17, ALogP -1.09, HBA 4, HBD 4, PSA 142, QED 0.4
Compound (SMILES): O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1
InChIKey: PEQXAMVWTHOPJH-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C1C(=O)C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: VRGCYEIGVVTZCC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
InChIKey: UGNWTBMOAKPKBL-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 245.88, ALogP 2.52, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1NC(=O)C(=O)OC1C
InChIKey: RVXHYESVPAJQTO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 143.14, ALogP -0.56, HBA 3, HBD 1, PSA 55.4, QED 0.36
Compound (SMILES): CC(=N)N1CCC(CNC(=O)c2ccc(C)c(OCCc3ccc(Cl)cc3Cl)c2)CC1
InChIKey: GJLYGIJZQHYVIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.42, ALogP 5.36, HBA 3, HBD 2, PSA 65.42, QED 0.43
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(C3CCNCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: WVPKJUIQXLMIID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 5755 nM (pChEMBL 5.239999771118164)
Descriptors: MW 520.5, ALogP 4.82, HBA 5, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(-c3ccccc3)ccc21
InChIKey: DYOULQGOKGJGJL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibition of recombinant human aldose reductase expressed in Escherichia coli
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.46, ALogP 6.01, HBA 4, HBD 1, PSA 55.12, QED 0.33
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)c(F)c2)CC1
InChIKey: RZWIBVNDYKVOQZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O
InChIKey: AHKDJQYHVWSRLT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 after 30 mins by florescence polarization assay
Measurement: Ki = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 256.21, ALogP 1.58, HBA 5, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): CC1CC(N)=Nc2ccccc21
InChIKey: AXHHNWVDJRCUIZ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 160.22, ALogP 2.18, HBA 2, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: ACPWXEWIQCMXFE-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 243.27, ALogP 1.67, HBA 2, HBD 2, PSA 94.61, QED 0.62
Compound (SMILES): CC(C)Oc1ccccc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: IJCOHORTRYBGHB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 287.32, ALogP 2.15, HBA 3, HBD 2, PSA 103.84, QED 0.66
Compound (SMILES): O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1
InChIKey: FMFHXBPXDZLEKC-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 318.17, ALogP 3.59, HBA 2, HBD 0, PSA 34.14, QED 0.38
Compound (SMILES): O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIKey: MWJHDSAAGSURCA-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 71.5 nM (pChEMBL 7.150000095367432)
Descriptors: MW 254.24, ALogP 2.45, HBA 3, HBD 1, PSA 71.44, QED 0.67
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: BBOVVXJXVOJLSK-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 243.27, ALogP 1.67, HBA 2, HBD 2, PSA 94.61, QED 0.62
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: ZFLBRINMIQTFNB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 9.14 nM (pChEMBL 8.039999961853027)
Descriptors: MW 278.27, ALogP 1.3, HBA 5, HBD 1, PSA 71.64, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2=O)cc1
InChIKey: UAOIPNOTWOYAMU-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: YCVYRFKFCYYUKB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 321.76, ALogP 2.8, HBA 3, HBD 2, PSA 103.84, QED 0.67
Compound (SMILES): COc1cccc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c1
InChIKey: KPMKUCGAUSWIBL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.46, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1C
InChIKey: GOBCOVAPCKUNOZ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 257.29, ALogP 1.98, HBA 2, HBD 2, PSA 94.61, QED 0.63
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc(F)cc2F)o1
InChIKey: GMLWCYQPMIBNNT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.22, ALogP 1.85, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1cc(OCCc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIKey: RBTVVDDJDJONEL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 4883 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.42, ALogP 5.56, HBA 6, HBD 1, PSA 97.6, QED 0.29
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2)o1
InChIKey: SYROHGCLRGCTIR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 229.24, ALogP 1.57, HBA 3, HBD 3, PSA 92.11, QED 0.54
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: BMCPICODWPOSNJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.24, ALogP 2.59, HBA 3, HBD 3, PSA 92.11, QED 0.59
Compound (SMILES): COc1ccc(OC)c(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: ZIEMGPZWWYAHGA-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 289.29, ALogP 1.38, HBA 4, HBD 2, PSA 113.07, QED 0.65
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(F)c(F)c1
InChIKey: NLKSNIQPBAIFBP-ODLFYWEKSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B (HCV NS5B polymerase) in Hepatitis C virus
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.26, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CCCc1c(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)cccc1O[C@@H](C)C(=O)O
InChIKey: WLGXFXGRFFNSMF-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human peroxisome proliferator activated receptor gamma binding
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 588.97, ALogP 8.23, HBA 7, HBD 1, PSA 95.95, QED 0.19
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCNC2=O)cc1
InChIKey: BJDCORPGTMJYTL-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 339.4, ALogP 2.56, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2Oc2ccccc2)o1
InChIKey: QBDSPUNXTSREEC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.34, ALogP 3.36, HBA 4, HBD 3, PSA 101.34, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: DYGXZBQDLFYIFD-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 293.71, ALogP 2.02, HBA 3, HBD 2, PSA 103.84, QED 0.67
Compound (SMILES): OC(c1ccccc1)C(O)c1ccccc1
InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.45, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: KONSJQWJTOVONJ-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.24, ALogP 2.59, HBA 3, HBD 3, PSA 92.11, QED 0.59
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: YTLDYHPUUNKJLM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.29, ALogP 1.38, HBA 4, HBD 2, PSA 113.07, QED 0.65
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCCC2=O)cc1
InChIKey: UAOIPNOTWOYAMU-LBPRGKRZSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 338.41, ALogP 3.16, HBA 3, HBD 2, PSA 78.09, QED 0.88
Compound (SMILES): CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: YCFUHBMPNXZIFR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 389.48, ALogP 3.39, HBA 9, HBD 1, PSA 97.31, QED 0.63
Compound (SMILES): C#CCCCn1c(S(=O)(=O)c2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: DNTQIFGSIUDZPC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.42, ALogP 1.66, HBA 8, HBD 1, PSA 112.99, QED 0.52
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccccc3)nn12
InChIKey: CHQPOBHNDRMXFK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Displacement of [3H]flumazenil from rat GABA-A Gamma-aminobutyric acid A receptor alpha-1-beta-2-gamma-2 expressed in HEK293 cells
Measurement: Ki = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccc(-n3cccc3)cc2)nc2c(N)ncnc21
InChIKey: CWGISTTUWFSZCN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.47, ALogP 3.76, HBA 7, HBD 1, PSA 74.55, QED 0.41
Compound (SMILES): C#CCCCn1c(Sc2ccc(OC)cc2OC)nc2c(N)ncnc21
InChIKey: BDQMRYKMWJKJAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of Cy3B-GM from recombinant Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.45, ALogP 2.99, HBA 8, HBD 1, PSA 88.08, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-MUUNZHRXSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25115
Assay: Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1-like in rat brain
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): CC(/C=N/NC(=N)N)=N/NC(=N)N
InChIKey: MXWHMTNPTTVWDM-LKCHQCAESA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17708
Assay: Inhibitory activity against S- adenosylmethionine decarboxylase (SAMDC) from rat liver
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 184.21, ALogP -1.69, HBA 4, HBD 6, PSA 148.52, QED 0.18
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1cc2ccccc2s1
InChIKey: BHNZNEIADWVYEY-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): C#CCCCn1c(Sc2cc(C)ccc2C)nc2c(N)ncnc21
InChIKey: CJKAUGQAYSVFNU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 337.45, ALogP 3.59, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): COc1cc(Sc2nc3c(N)nc(F)nc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: LJXZFKAGNMPIEM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.94, ALogP 3.8, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1ccccc1)P(=O)(O)O
InChIKey: FQJFDJIGUURRGW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 283.11, ALogP -1.66, HBA 4, HBD 4, PSA 142, QED 0.38
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1
InChIKey: YVAMCJWCLNZNCR-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.68, ALogP 3.24, HBA 3, HBD 3, PSA 92.11, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)ccc2I)nc2c(N)ncnc21
InChIKey: MWCNYHTYHZRDKU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of Hsp90 assessed as Her2 degradation by cell based assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 465.32, ALogP 3.59, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: ZKUIWTXDFZCEMX-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 257.29, ALogP 1.98, HBA 2, HBD 2, PSA 94.61, QED 0.63
Compound (SMILES): C#CCCCn1c(Sc2cc3c(cc2Br)OCO3)nc2c(N)ncnc21
InChIKey: VNEZLWWMNFSDNW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 432.3, ALogP 3.46, HBA 8, HBD 1, PSA 88.08, QED 0.49
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2cccc(-c3ccccc3)c2)c1)P(=O)(O)O
InChIKey: SFGYQDTXSJEVCC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 435.31, ALogP 1.68, HBA 4, HBD 4, PSA 142, QED 0.34
Compound (SMILES): COc1cccc(S(=O)(=O)c2nc3c(N)ncnc3n2CCOC(C)C)c1
InChIKey: FHYGDELHNKRLBR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.45, ALogP 1.67, HBA 9, HBD 1, PSA 122.22, QED 0.65
Compound (SMILES): COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: YNANGXWUZWWFKX-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1
InChIKey: PJGXOGKIVAJFTE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 270.28, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.62
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)o1
InChIKey: XCFSOCJDWROHSU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.24, ALogP 2.59, HBA 3, HBD 3, PSA 92.11, QED 0.59
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: FHZBBEXMSBQFGU-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibitory activity against Na+/H+ exchanger 1 (NHE-1) expressed in PS120 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.24, ALogP 1.48, HBA 5, HBD 3, PSA 135.25, QED 0.34
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCOC2=O)cc1
InChIKey: XNKBKFNLOYVTSF-NSHDSACASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.38, ALogP 2.99, HBA 4, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)nc(N)nc21
InChIKey: OAWQHRCJPAXHOJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.49, ALogP 2.58, HBA 10, HBD 2, PSA 123.33, QED 0.42
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3SC)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: GDIPAULZBZQATF-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.58, ALogP 4.43, HBA 7, HBD 1, PSA 79.25, QED 0.36
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1cc2ccccc2s1
InChIKey: BHNZNEIADWVYEY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.41, ALogP 3.32, HBA 4, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2cccc(N3CCOCC3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: USQZSVMTEGOQKD-DVGUDAOKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 653.82, ALogP 3.92, HBA 8, HBD 3, PSA 151.34, QED 0.27
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2nc3ccccc3s2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: XAYNVVDVASJHFI-YTMWWZGBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 625.79, ALogP 4.69, HBA 8, HBD 3, PSA 151.76, QED 0.29
Compound (SMILES): C#CCCCn1c(Sc2cc(C(F)(F)F)ccc2Cl)nc2c(N)ncnc21
InChIKey: JXFUFYZAMILNRB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.84, ALogP 4.65, HBA 6, HBD 1, PSA 69.62, QED 0.49
Compound (SMILES): COc1c(Cl)c(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)c(OC)c1OC
InChIKey: KGYLZYXUJOJRJI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 488.4, ALogP 4.32, HBA 10, HBD 1, PSA 106.54, QED 0.47
Compound (SMILES): O=C(Nc1cc(C2CC2)[nH]n1)C(=O)c1ccccc1
InChIKey: GFPPHSHWJZFXOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 255.28, ALogP 2.11, HBA 3, HBD 2, PSA 74.85, QED 0.65
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: BZKAJGNFRZFZTB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Mus musculus
UniProt: P07901
Assay: Displacement of 5 nM GM-BODIPY from mouse heat shock protein HSP90-alpha
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.48, ALogP 3, HBA 9, HBD 1, PSA 97.31, QED 0.46