lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CCCN2C(=O)CN1CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: MVBMPBOFZZZYGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.56, ALogP 2.58, HBA 4, HBD 0, PSA 47.1, QED 0.67
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccccc2)[C@H]1C(=O)O
InChIKey: SZUBJWFYDNLJEC-VHSXEESVSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.26, ALogP -0.36, HBA 4, HBD 3, PSA 106.94, QED 0.7
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(/C=N\O)ccc2C1
InChIKey: PJDIIZOQXMDDPU-OPCAMPFDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 263.38, ALogP 2.73, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(/C=N\O)ccc2C1
InChIKey: PJDIIZOQXMDDPU-WIOAZZGGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 263.38, ALogP 2.73, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OC)cc2)n1
InChIKey: YJQIERGTQRMSJC-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 391.25, ALogP 5.03, HBA 5, HBD 0, PSA 53.35, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2cccc3ccccc23)CCN1CN1CC(=O)N2CCC[C@@H]2C1=O
InChIKey: RHPMSRVAUFLOEW-DYESRHJHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat cerebral cortex membranes
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 392.5, ALogP 2.14, HBA 4, HBD 0, PSA 47.1, QED 0.8
Compound (SMILES): CCCNCc1ccccc1Sc1ccc(C)cc1N
InChIKey: GZRLZFDDKKLOGM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 2177 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.44, ALogP 4.23, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(C#N)ccc2C1
InChIKey: VQEFMIATWHWTNX-CYBMUJFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 245.37, ALogP 2.8, HBA 3, HBD 0, PSA 31.96, QED 0.8
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2-c2ccccc2)C1
InChIKey: QNMSZPXZAGXMKV-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.46, ALogP 4.59, HBA 2, HBD 0, PSA 8.17, QED 0.76
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N=C(N)N)o1
InChIKey: YYDRXURXUXPSGT-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.26, ALogP 1.37, HBA 3, HBD 2, PSA 103.84, QED 0.64
Compound (SMILES): CCCN(CCC)[C@@H]1CCn2c(ccc2C(=O)C(Cl)(Cl)Cl)C1
InChIKey: DXJBLNLSLUGVEL-GFCCVEGCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 365.73, ALogP 4.48, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): CCCN(CCC)[C@H]1CCn2c(ccc2C(=O)C(Cl)(Cl)Cl)C1
InChIKey: DXJBLNLSLUGVEL-LBPRGKRZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 365.73, ALogP 4.48, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): O=C(O)[C@H]1NCCN(C(=O)c2ccc(-c3ccccc3)cc2)[C@H]1C(=O)O
InChIKey: TZKJHTCXJGVDCI-JKSUJKDBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2A expressed in Xenopus oocytes
Measurement: Ki = 15790 nM (pChEMBL 4.800000190734863)
Descriptors: MW 354.36, ALogP 1.31, HBA 4, HBD 3, PSA 106.94, QED 0.76
Compound (SMILES): CCOC(=O)c1cn(-c2ccccc2)c(-c2ccc(Cl)cc2)n1
InChIKey: RYPLGTSJJHETNP-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Effective concentration against GABA-evoked chloride currents mediated by human Gamma-aminobutyric acid GABA-A receptor alpha2-beta2-gamma2L expressed in Xenopus oocytes
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 326.78, ALogP 4.37, HBA 4, HBD 0, PSA 44.12, QED 0.67
Compound (SMILES): CC(C)CN1C(=O)C(c2ccc(Br)cc2)(c2ccc(Br)cc2)NC1=S
InChIKey: CNYKBABXMRHIQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 482.24, ALogP 4.83, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccc(F)cc1F
InChIKey: BWRYIJCJVJMYOZ-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): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(I)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: UJZMREHTOIOYRE-ARDDIDKFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 694.61, ALogP 4.68, HBA 6, HBD 3, PSA 138.87, QED 0.26
Compound (SMILES): Cc1ccc(Sc2ccccc2CNCCCF)c(N)c1
InChIKey: TZHJRGABGIEARJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro displacement of [3H]paroxetine from human serotonin transporter expressed in HEK293 cells
Measurement: Ki = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.43, ALogP 4.18, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): CC(C)CN1C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)NC1=S
InChIKey: DEJMIOFQNHJWJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.34, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): CCCCN1C(=O)C(c2ccc(I)cc2)(c2ccc(I)cc2)NC1=S
InChIKey: AVYJRRDWOGCWSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of [3H]SR-141,716A binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.24, ALogP 4.66, HBA 2, HBD 1, PSA 32.34, QED 0.42
Compound (SMILES): O=C1O[C@@]2(CN3CCC2CC3)CN1c1ccc2ccccc2c1
InChIKey: DXKVKYBJBDMPOL-IBGZPJMESA-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 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 308.38, ALogP 3.26, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): NC1=N[C@H]2CCCC[C@@H]2CC1
InChIKey: AEIXJVBMYJIICX-SFYZADRCSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): NC1=N[C@H]2CCCC[C@H]2CC1
InChIKey: AEIXJVBMYJIICX-YUMQZZPRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 152.24, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccccn1
InChIKey: OCLBPMPJMWINMQ-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: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 259.31, ALogP 1.5, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1cccs1
InChIKey: SRKWHAJRJDBXCG-CYBMUJFWSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 264.35, ALogP 2.17, HBA 4, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): O=C1CN(CCN2CCCC2)C(=O)CN1CCCn1ccnc1
InChIKey: PPNYGMWEQSWOAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against Acetylcholinesterase; (range = 2-20 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.41, ALogP 0.04, HBA 5, HBD 0, PSA 61.68, QED 0.71
Compound (SMILES): C[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCOC2=O)cc1
InChIKey: XNKBKFNLOYVTSF-LLVKDONJSA-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 340.38, ALogP 2.99, HBA 4, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)cc2)nc2c(N)ncnc21
InChIKey: ZBGJAJZKWFRSPU-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 343.84, ALogP 3.63, HBA 6, HBD 1, PSA 69.62, QED 0.57
Compound (SMILES): C#CCCCn1c(Sc2ccc(C(C)=O)cc2)nc2c(N)ncnc21
InChIKey: YDINIXPBRUCUAZ-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.44, ALogP 3.18, HBA 7, HBD 1, PSA 86.69, QED 0.42
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(F)c1)P(=O)(O)O
InChIKey: LSEAIOLITUIQJU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 301.1, ALogP -1.52, HBA 4, HBD 4, PSA 142, QED 0.39
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: LHWQBUMJKGGLOH-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 481.47, ALogP 3.85, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cc1Cl)P(=O)(O)O
InChIKey: KASHBTOPZJTDFP-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CC(=O)c1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: LMCUUDDTLRTCMY-OAHLLOKOSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.39, ALogP 2.37, HBA 5, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CC(O)c1ccc(N2C[C@@]3(CN4CCC3CC4)OC2=O)s1
InChIKey: VKKANGRULNBPGB-GENIYJEYSA-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.4, ALogP 2.22, HBA 5, HBD 1, PSA 53.01, QED 0.91
Compound (SMILES): C[C@@H]1CC(N)=N[C@H]2CCCC[C@@H]12
InChIKey: WFMGCLWNKZKHCB-VGMNWLOBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: KNFKPQJGTFXNMB-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 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 378.29, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): C#CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21
InChIKey: OENDJQYCPXNUJP-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.91, ALogP 3.79, HBA 9, HBD 1, PSA 97.31, QED 0.31
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)c(Cl)cc1Cl
InChIKey: VJHQQVOFWCXUBZ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.35, ALogP 4.3, HBA 8, HBD 1, PSA 88.08, QED 0.6
Compound (SMILES): O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl
InChIKey: VOSNNSVWVJFJCR-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 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.12, ALogP 4.06, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): N[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: KTHMSZIGCQCCFJ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 256.31, ALogP 1.93, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): C#CCCCn1c(Sc2cc(Cl)c(Cl)cc2Cl)nc2c(N)ncnc21
InChIKey: HKCGVSYYAMBCJV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: biochemical assay: The biochemical assay tests competitive binding of compounds to recombinant Hsp90α protein and also Hsp90 found in cell specific complexes, and uses a fluorescence polarization method. When using cell lysates instead of recombinant protein, the assay measures binding to average.
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 412.73, ALogP 4.93, HBA 6, HBD 1, PSA 69.62, QED 0.37
Compound (SMILES): CCCCn1c(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: VDPYVEOZQMQVFW-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 455.92, ALogP 2.72, HBA 10, HBD 1, PSA 131.45, QED 0.54
Compound (SMILES): Cc1cccc(Cc2ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c2)c1
InChIKey: AJQUNJBCHWSKMF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.27, ALogP 0.24, HBA 4, HBD 4, PSA 142, QED 0.41
Compound (SMILES): Cc1c(Oc2ccc(Cl)c(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: PESUMSRASMUYKX-ZDUSSCGKSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): CC1CCC(=O)C1=O
InChIKey: OACYKCIZDVVNJL-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 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CC1C(=O)CCC1=O
InChIKey: HXZILEQYFQYQCE-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 112.13, ALogP 0.55, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): CCCCc1ccc[n+](CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
InChIKey: RFKGSYDVFLWZOU-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 339.22, ALogP -0.31, HBA 4, HBD 4, PSA 142, QED 0.39
Compound (SMILES): CCCCn1c(Sc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc21
InChIKey: XZZRFNJYLXJJCG-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 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 423.93, ALogP 4.04, HBA 9, HBD 1, PSA 97.31, QED 0.58
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccccc3)c2=O)c1F
InChIKey: LHWQBUMJKGGLOH-JOCHJYFZSA-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 481.47, ALogP 3.85, HBA 6, HBD 1, PSA 79.25, QED 0.44
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: MZLFPNNHNAOIRS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.36, ALogP 4.33, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCCC[C@H]12
InChIKey: WFMGCLWNKZKHCB-IWSPIJDZSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 166.27, ALogP 1.94, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C[C@@H]1CC(N)=N[C@@H]2CCC[C@H]12
InChIKey: JABSMABHPFQNPH-BWZBUEFSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human Inducible nitric oxide synthase (iNOS)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 152.24, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.56
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: NGWYJYHAFLMHNW-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 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 274.23, ALogP 1.57, HBA 6, HBD 4, PSA 115.06, QED 0.5
Compound (SMILES): C#CCOc1cccc(Cc2c(C)n(C(=O)c3ccc(OC)cc3)c3ccc(OC(F)(F)F)cc23)c1
InChIKey: HEMWJRLDDQKGLA-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 493.48, ALogP 6.15, HBA 5, HBD 0, PSA 49.69, QED 0.29
Compound (SMILES): CC(=O)C(=O)c1ccccc1
InChIKey: BVQVLAIMHVDZEL-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 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 148.16, ALogP 1.46, HBA 2, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): CC(=O)C(C)=O
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 86.09, ALogP 0.16, HBA 2, HBD 0, PSA 34.14, QED 0.43
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: ZYEONEYSNIUGRA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.21, ALogP 0.01, HBA 4, HBD 4, PSA 142, QED 0.44
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(n3nnc4ccccc43)=CCC12
InChIKey: DLFRRIAKGPWBHJ-DKWXUSTFSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: In vitro inhibitory concentration against Cytochrome P450 17 expressed in Escherichia coli
Measurement: IC50 = 5817.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 387.53, ALogP 5.41, HBA 4, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: QDCKVAZDINMMHO-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 244.68, ALogP 3.41, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FKOYORNUXJRIQT-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 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.7, ALogP 3.71, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): COc1ccc(C(=O)C(O)c2ccc(OC)cc2)cc1
InChIKey: LRRQSCPPOIUNGX-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 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(F)cc3)nn12
InChIKey: PISRVNOAPOPQHJ-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 = 592.8 nM (pChEMBL 6.230000019073486)
Descriptors: MW 296.26, ALogP 1.44, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1c(Oc2cc(O[C@@H](C)C(=O)O)ccc2Cl)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: NOWYXMPKECMLMR-ZDUSSCGKSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC)nc2c(N)ncnc21
InChIKey: CKJUAZRELOOOMQ-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 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 339.42, ALogP 2.98, HBA 7, HBD 1, PSA 78.85, QED 0.55
Compound (SMILES): CCCc1ccc(Oc2c(C)n(-c3noc4cc(Cl)ccc34)c3ccc(OC(F)(F)F)cc23)cc1O[C@@H](C)C(=O)O
InChIKey: NKVXQMXXQRJUBJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 588.97, ALogP 8.23, HBA 7, HBD 1, PSA 95.95, QED 0.19
Compound (SMILES): O=C(C(=O)c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1
InChIKey: SGKVXDKTNJHBCA-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 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 300.23, ALogP 2.57, HBA 6, HBD 0, PSA 120.42, QED 0.36
Compound (SMILES): O=C(C(=O)c1ccc(O)cc1)c1ccccc1
InChIKey: IVUXDMQTCNWTDP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 226.23, ALogP 2.46, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C
InChIKey: DRRFJWRBSWXNFW-KWJLTHHISA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 373.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3cc(C(F)(F)F)ccc3s2)c2ccc(Br)cc21
InChIKey: ZMUDJFYABJTCOO-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.28, ALogP 5.71, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(OC)cc3)oc12
InChIKey: ZETKATWNOCCPNF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Binding affinity to ABCB1 nucleotide binding domain 2
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.39, ALogP 4.05, HBA 6, HBD 3, PSA 100.13, QED 0.6
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2cccc(-c3ccccc3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: NXHHLQNTLBNFTE-UZVLPNBLSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 644.81, ALogP 5.75, HBA 6, HBD 3, PSA 138.87, QED 0.24
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: ZDDIOMGEENRVQN-UZVLPNBLSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 689.81, ALogP 5.65, HBA 8, HBD 3, PSA 182.01, QED 0.16
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc(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)c2)c1
InChIKey: KVTOHOKDPIIWMQ-IQPNJVPBSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 701.86, ALogP 5.7, HBA 7, HBD 4, PSA 167.97, QED 0.18
Compound (SMILES): O=C(C(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: FGSBLNUFHHXQKM-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 332.22, ALogP 1.98, HBA 8, HBD 2, PSA 160.88, QED 0.36
Compound (SMILES): COc1ccc2c(-n3c(C)c(Cc4cc(O[C@H](C)C(=O)O)ccc4Cl)c4cc(OC(F)(F)F)ccc43)noc2c1
InChIKey: QRGIUBNDZNAVAU-OAHLLOKOSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 574.94, ALogP 7.08, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(O)C(=O)c2ccccc2)cc1
InChIKey: DGPYFXUBTULRPD-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 255.32, ALogP 2.67, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=c1[nH]c2ccccc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: FLHRNVLCKMTQAP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.72, ALogP 1.96, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): C#CCCCn1c(Sc2ccccc2OC(F)(F)F)nc2c(N)ncnc21
InChIKey: KMLKYPXEIVGNDC-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 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 393.39, ALogP 3.87, HBA 7, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): COc1cc(Sc2nc3c(N)ncnc3n2CCOC(C)C)cc(OC)c1OC
InChIKey: KEAAYBPDOZWODP-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 419.51, ALogP 3.01, HBA 10, HBD 1, PSA 106.54, QED 0.56
Compound (SMILES): O=S(=O)(Cc1ccccc1)Cc1ccccc1
InChIKey: AWHNUHMUCGRKRA-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 246.33, ALogP 2.8, HBA 2, HBD 0, PSA 34.14, QED 0.83
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIKey: XCTYLCDETUVOIP-UHFFFAOYSA-N
Target: Pleiotropic ABC efflux transporter of multiple drugs (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P33302
Assay: Inhibition of Pdr5p-mediated rhodamine 6G transport in Saccharomyces cerevisiae MKPDR5h plasma membrane by spectrofluorometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): O=C(O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2cc(OCc3ccccc3)ccc21
InChIKey: VVWULALTONIGFQ-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.48, ALogP 5.92, HBA 5, HBD 1, PSA 64.35, QED 0.29
Compound (SMILES): O=C(O)Cn1cc(CCc2nc3c(F)c(F)cc(F)c3s2)c2ccccc21
InChIKey: VDZUYWMVYLIKHW-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.39, ALogP 4.54, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): COc1ccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
InChIKey: MSZUOWGLQCGNKZ-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 547.91, ALogP 6.92, HBA 4, HBD 1, PSA 50.8, QED 0.32
Compound (SMILES): COc1cc(C(=O)N2CCN(Cc3ccncc3)CC2)cc(OCCc2ccc(Cl)cc2Cl)c1OC
InChIKey: FISLUEWNTGQBAP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Coagulation factor X
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 530.45, ALogP 4.99, HBA 6, HBD 0, PSA 64.13, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2F)o1
InChIKey: XKGHCWTUQPLALW-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 247.23, ALogP 1.71, HBA 3, HBD 3, PSA 92.11, QED 0.56
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: WOGFHHDIXUEMGZ-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 263.68, ALogP 2.22, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: KLPHIGVDYLBNDU-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 274.24, ALogP 1.48, HBA 5, HBD 3, PSA 135.25, QED 0.34
Compound (SMILES): CO[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: IKTSXTHXYZRAPU-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.32, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
InChIKey: VHRSUDSXCMQTMA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: QYHQCZXTCYMFKH-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): N=C(N)NC(=O)c1ccc(-c2cccc(N)c2)o1
InChIKey: XGBFKWDZNPUSGV-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 244.25, ALogP 1.15, HBA 4, HBD 4, PSA 118.13, QED 0.36
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(F)cc(F)c2)o1
InChIKey: VGEVGQDYYKKIQB-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 265.22, ALogP 1.85, HBA 3, HBD 3, PSA 92.11, QED 0.57
Compound (SMILES): O=P([O-])(O)C(O)(C[n+]1ccc2ccccc2c1)P(=O)(O)O
InChIKey: IZZXSTVNYCWKHR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Binding affinity towards Farnesyl diphosphate synthase from leishmania major
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.17, ALogP -0.5, HBA 4, HBD 4, PSA 142, QED 0.44
Compound (SMILES): CCCCn1c(S(=O)(=O)c2cccc(OC)c2)nc2c(N)ncnc21
InChIKey: AZMCWAPSEDIIFM-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 361.43, ALogP 2.05, HBA 8, HBD 1, PSA 112.99, QED 0.71
Compound (SMILES): CCCCn1c(S(=O)(=O)c2cc(OC)c(OC)c(OC)c2)nc2c(N)ncnc21
InChIKey: HCIBJWRRCCOAEZ-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 421.48, ALogP 2.07, HBA 10, HBD 1, PSA 131.45, QED 0.58
Compound (SMILES): Cc1c(Oc2cc(Cl)cc(O[C@@H](C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1-c1noc2cc(Cl)ccc12
InChIKey: CYYCGMVJHHNAFY-ZDUSSCGKSA-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 581.33, ALogP 7.93, HBA 7, HBD 1, PSA 95.95, QED 0.21
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccc(N)cc2)o1
InChIKey: JKQFYJAYVQJFCP-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 244.25, ALogP 1.15, HBA 4, HBD 4, PSA 118.13, QED 0.36
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n2c(=O)c(-c3ccc(Cl)cc3)nn12
InChIKey: JGVCISSLGASTTA-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 = 108.9 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.16, ALogP 2.61, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): Cc1ccc(-c2nn3c(=O)[nH]c4ccc(Cl)cc4n3c2=O)cc1
InChIKey: HGPFVUUTSFNGNR-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 = 890.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.74, ALogP 2.26, HBA 5, HBD 1, PSA 71.64, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CC[C@H]1CN(CCN3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21
InChIKey: DVXDATODDZJCOX-NDEPHWFRSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.67, ALogP 4.18, HBA 5, HBD 1, PSA 48.05, QED 0.55
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=7)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1421.66
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)O
InChIKey: QVFLVLMYXXNJDT-CSBVGUNJSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: In vitro inhibition of [125I][Leu8,D-Trp22,Tyr25] somatostatin 28 binding to human somatostatin receptor type 1 expressed in CHO-K1 cells; (n=3)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1435.65
Compound (SMILES): O=C1O[C@]2(CN3CCC2CC3)CN1c1ccc2ccccc2c1
InChIKey: DXKVKYBJBDMPOL-LJQANCHMSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 308.38, ALogP 3.26, HBA 3, 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](Sc2ccc(Br)cc2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: WENYWFZFOOANMI-ARDDIDKFSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 663.67, ALogP 5.55, HBA 6, HBD 3, PSA 129.64, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Sc2nc3ccccc3s2)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: SBUIFLNUJDRFHZ-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 641.86, ALogP 5.4, HBA 8, HBD 3, PSA 142.53, QED 0.26
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2ccc(Cl)c3cccnc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: CNRRQVVJSUFQIH-CAFFMUHASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 654.2, ALogP 5.28, HBA 7, HBD 3, PSA 151.76, QED 0.26
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2nccc3ccccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: MIVLNTZAOMNXEH-HGINPEGTSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 619.76, ALogP 4.63, HBA 7, HBD 3, PSA 151.76, QED 0.29
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)C1C[C@H](Oc2cncc3ccccc23)C[C@H]1C(=O)CC1(C(=O)O)CC1)C(C)C)C1CCCCC1
InChIKey: AAVJAORSEREDGA-VUCAXIGRSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 619.76, ALogP 4.63, HBA 7, HBD 3, PSA 151.76, QED 0.29
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2ccccc2N)o1
InChIKey: HZBCBUSCPHAICY-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 244.25, ALogP 1.15, HBA 4, HBD 4, PSA 118.13, QED 0.36
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: XDPDCJJAFHVZKW-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 257.29, ALogP 1.98, HBA 2, HBD 2, PSA 94.61, QED 0.63
Compound (SMILES): Cc1ccc(F)c(-c2ccc(C(=O)N=C(N)N)o2)c1
InChIKey: TUCYQLQQRNNHGI-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 261.26, ALogP 1.81, HBA 2, HBD 2, PSA 94.61, QED 0.64
Compound (SMILES): CO[C@@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: IKTSXTHXYZRAPU-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.61, HBA 3, HBD 2, PSA 67.01, QED 0.88
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccc(N2CCNC2=O)cc1
InChIKey: BJDCORPGTMJYTL-NSHDSACASA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.4, ALogP 2.56, HBA 3, HBD 3, PSA 90.12, QED 0.78
Compound (SMILES): C[C@H](C(=O)Nc1cc(C2CC2)[nH]n1)c1ccccc1
InChIKey: XXLVWAXFJXMBMJ-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 255.32, ALogP 3.03, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): N=C(N)NC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: ZXZPWLDMFGBVNP-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 298.13, ALogP 2.88, HBA 3, HBD 3, PSA 92.11, QED 0.59