lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UHSPHALTSYXFRP-PSENWEFQSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 888.09, ALogP 0.84, HBA 11, HBD 10, PSA 279.73, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UHSPHALTSYXFRP-PCRAMSICSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 888.09, ALogP 0.84, HBA 11, HBD 10, PSA 279.73, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRZDRTMXFMEFAP-DUGSHLAESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 872.09, ALogP 1.13, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MOJPOINJDNAUNK-RBKWUFDTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]U2 from rat urotensin 2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 795.99, ALogP -0.09, HBA 10, HBD 9, PSA 259.5, QED 0.1
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HDWATWPWJNTOQQ-BGBFCPIGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 899.11, ALogP 1.51, HBA 11, HBD 9, PSA 263.94, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OGDNVDJQKDLFQU-SKGSPYGFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 922.15, ALogP 2.29, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N1)C(=O)O
InChIKey: CAFCHMQAPSIABR-AZHSJFBFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1395.63
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: AHYIQKYLWZRVTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2ccccc2Cl)nc1)N1CCCN(C2CCC2)CC1
InChIKey: PRLBUSWIOIVTFT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CC(C)N1CCCN(C(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cn2)CC1
InChIKey: YFNWBTBLBHMBJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 408.33, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)c(Cl)c2)cn1)N1CCCN(C2CC2)CC1
InChIKey: UWZNQUISDQRGDR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 406.31, ALogP 4.49, HBA 4, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): O=C(c1ccc(Oc2ccc(Cl)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: VOEQTXBHEJPSGI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCOCC4)cc3)sc12
InChIKey: VOHBXKQITRPFQM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.56, ALogP 3.4, HBA 7, HBD 1, PSA 101.07, QED 0.58
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)N4CCCCC4)cc3)sc12
InChIKey: UUQDXDINAPCENI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.59, ALogP 4.56, HBA 6, HBD 1, PSA 91.84, QED 0.56
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cccn4)cc3)sc12
InChIKey: DCTGLEXAQPOGSB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12
InChIKey: MUHRVLKUZLOTCU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 437.49, ALogP 2.91, HBA 9, HBD 1, PSA 115.13, QED 0.49
Compound (SMILES): CCCCCc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIKey: ASCJIAKBYVUVNZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 440.59, ALogP 8.6, HBA 2, HBD 2, PSA 54.27, QED 0.27
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(C(C)(C)C)cc3)c2o1
InChIKey: HAECLEXOCQYAGH-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.56, ALogP 8.16, HBA 2, HBD 2, PSA 54.27, QED 0.35
Compound (SMILES): CCCCOc1ccc(NC(=O)Nc2cccc3cc(-c4ccccc4C(C)C)oc23)cc1
InChIKey: XGHMZNGMKKURIG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.56, ALogP 8.05, HBA 3, HBD 2, PSA 63.5, QED 0.27
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(Cl)cc3)c2o1
InChIKey: PRDOLQMQJKHVJR-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.9, ALogP 7.52, HBA 2, HBD 2, PSA 54.27, QED 0.37
Compound (SMILES): C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: GMBQZIIUCVWOCD-WWASVFFGSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-aggregation after 24 hrs by thioflavin-T fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.65, ALogP 5.79, HBA 3, HBD 1, PSA 38.69, QED 0.54
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: VNFQCEIAWZAABJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 248.33, ALogP 2.67, HBA 2, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCOCC1
InChIKey: UZBQYMOMBCVALW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.24, ALogP 1.69, HBA 2, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2cccc(Cl)c2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: SWRXGMYKZKAHPS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 385.9, ALogP 4.23, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): O=C(c1ccc(Oc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: CYZQWEFZTAKFND-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled astemizole from human ERG
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2cccc(F)c2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: NHCZJSNZHJEPBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Oc2ccccc2F)cn1)N1CCCN(C2CCC2)CC1
InChIKey: FNRRHNPFKUIWCR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.537 nM (pChEMBL 9.270000457763672)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: QAAWVNPSKXBDHF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 367.52, ALogP 3.93, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4ccnc4)cc3)sc12
InChIKey: HBQYNPRCIYIAKY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.51, ALogP 4.12, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN4CCCC4=O)cc3)sc12
InChIKey: DLTPQCCVNJKPLX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 466.56, ALogP 4.05, HBA 6, HBD 1, PSA 91.84, QED 0.57
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(CN(C)S(C)(=O)=O)cc3)sc12
InChIKey: BRNRRMOSNLXPPS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 490.61, ALogP 3.32, HBA 7, HBD 1, PSA 108.91, QED 0.52
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)sc12
InChIKey: SVHRQWMVLCYEQP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 462.55, ALogP 3.3, HBA 7, HBD 2, PSA 117.7, QED 0.56
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3ccc(N(C)C)cc3)c2o1
InChIKey: HBJXASDMBWSGGU-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.52, ALogP 6.93, HBA 3, HBD 2, PSA 57.51, QED 0.37
Compound (SMILES): CC(C)c1ccccc1-c1cc2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2o1
InChIKey: GDUWTRHSNZBRNG-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.45, ALogP 7.89, HBA 2, HBD 2, PSA 54.27, QED 0.34
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@@H](c1cccc(F)c1)C1CC1
InChIKey: ZTYSMOMJVIYXJW-AREMUKBSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.49, ALogP 6.23, HBA 2, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)N1CCOCC1
InChIKey: MNKRJSJKVHUXIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 206.25, ALogP 1.55, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N2CCOCC2)cc1
InChIKey: DUSIRDNEFPXFKH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.27, ALogP 1.56, HBA 3, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)cc2)cn1)N1CCCN(C2CCC2)CC1
InChIKey: POQGJGSFSIEDCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity to histamine H3 receptor in rat brain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 385.51, ALogP 4.07, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: YDDDEZXNOIYYHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 367.52, ALogP 3.93, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): O=C(c1ccc(Sc2ccc(F)cc2)nc1)N1CCCN(C2CCC2)CC1
InChIKey: PEYISCLHXOPHTC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP accumulation after 6 hrs
Measurement: Kd = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 385.51, ALogP 4.07, HBA 4, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): CC(C)N1CCCN(C(=O)c2cccc(Oc3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: AIGFOSRTRIRODL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 408.33, ALogP 4.74, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): O=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CC2)CC1
InChIKey: HUDFUERWOWRKLR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.31, ALogP 4.49, HBA 4, HBD 0, PSA 45.67, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc12
InChIKey: UNLGWYRVPNGNSX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 427.48, ALogP 3.72, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(C#N)cc3)sc12
InChIKey: WJTHCQYQRQIGRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 394.46, ALogP 3.8, HBA 6, HBD 1, PSA 95.32, QED 0.71
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(S(C)(=O)=O)cc3)sc12
InChIKey: JIBPVUZCHLCLJB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.54, ALogP 3.33, HBA 7, HBD 1, PSA 105.67, QED 0.62
Compound (SMILES): CCN(C(C)=O)c1ccc(Cl)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: KGBLJFJGFJLOTH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 391.86, ALogP 4.71, HBA 4, HBD 1, PSA 62.3, QED 0.7
Compound (SMILES): COc1ccc(N(CC(=O)N(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: QONQGZZBFPEGKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 444.49, ALogP 3.14, HBA 6, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)cc2F)cc1
InChIKey: KSTGPONDKZNQNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX-2-induced PGE2 production in LPS-stimulated mouse Raw 264.7 cells preincubated for 1 hr before LPS challenge measured after 24 hrs by ELISA
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 334.35, ALogP 3.22, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): Nc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1
InChIKey: HCXSPJDVZBCXAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 276.3, ALogP 2.37, HBA 5, HBD 2, PSA 84.89, QED 0.55
Compound (SMILES): NCc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1
InChIKey: KUMOGNIMCIGNHF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 290.33, ALogP 2.25, HBA 5, HBD 2, PSA 84.89, QED 0.61
Compound (SMILES): NCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: HRKWURYEAYZSRP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.33, ALogP 2.25, HBA 5, HBD 2, PSA 84.89, QED 0.61
Compound (SMILES): OCc1cccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)c1
InChIKey: MXHKCCIXFDXCAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): OCc1ccc(-c2cn3c(-c4cn[nH]c4)cnc3cn2)cc1
InChIKey: ZGXOIUFSZFXEMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 291.31, ALogP 2.28, HBA 5, HBD 2, PSA 79.1, QED 0.61
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4cc[nH]n4)cn23)cc1
InChIKey: VGZUUBFHUDZVOO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.29, ALogP 2.79, HBA 4, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): O=C(N[C@@H](c1cccc(F)c1)C1CC1)c1c(Cc2cncnc2)c(-c2ccccc2)nc2ccccc12
InChIKey: XZFIZZQMJSOEEW-GDLZYMKVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.57, ALogP 6.3, HBA 4, HBD 1, PSA 67.77, QED 0.29
Compound (SMILES): Cc1c(-c2cccs2)nc2ccccc2c1C(=O)N[C@@H](C)C1CCCCC1
InChIKey: WMBASSFERSEZSH-INIZCTEOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.54, ALogP 5.97, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1c(Cc2cncnc2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
InChIKey: FSHBWNMIWNPBFF-SFHVURJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 456.62, ALogP 6.04, HBA 5, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccccc4)CC3)cccc2n1
InChIKey: COFUCLYMHVADFL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.46, ALogP 3.91, HBA 3, HBD 0, PSA 19.37, QED 0.72
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1
InChIKey: ANZFBALHOWVGKN-GYHWCHFESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 387.4, ALogP 4.03, HBA 6, HBD 2, PSA 96.95, QED 0.55
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1
InChIKey: VFTQMEMIHPBYLO-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): O=C(c1cccc(Oc2ccc(Cl)c(Cl)c2)n1)N1CCCN(C2CCC2)CC1
InChIKey: BKTPKBQWTMYGGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.34, ALogP 4.88, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): O=C(c1cncc(Oc2ccccc2)c1)N1CCCN(C2CCC2)CC1
InChIKey: HUILBBZJFPPXMQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(c1cncc(Oc2ccc(F)cc2)c1)N1CCCN(C2CCC2)CC1
InChIKey: GVZVZGZLZKIFGT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): O=C(c1cc(Oc2ccccc2)ccn1)N1CCCN(C2CCC2)CC1
InChIKey: HTZOBNAWSZQACH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 351.45, ALogP 3.57, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=C(c1cc(Oc2ccc(F)cc2)ccn1)N1CCCN(C2CCC2)CC1
InChIKey: MGIDQCADHHKJOI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]-iodoproxyfan from human recombinant histamine H3 receptor expressed in human SK-N-MC cells after 1 hr by scintillation counting
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 369.44, ALogP 3.71, HBA 4, HBD 0, PSA 45.67, QED 0.82
Compound (SMILES): CNC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: DAXCTLWNTAQWQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.46, ALogP 2.8, HBA 6, HBD 2, PSA 100.63, QED 0.63
Compound (SMILES): COc1ccc(N(CC(N)=O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: JKXHAENXOVUHKC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 416.43, ALogP 2.53, HBA 6, HBD 2, PSA 114.62, QED 0.64
Compound (SMILES): COc1ccc(N(CC(=O)O)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UTQKJKIHVKWBOE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 417.42, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.64
Compound (SMILES): COC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: RCKXKZDSVASWIU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 431.45, ALogP 3.22, HBA 7, HBD 1, PSA 97.83, QED 0.6
Compound (SMILES): COCCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: XNZCLYWXYVRFOT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 417.46, ALogP 3.7, HBA 6, HBD 1, PSA 80.76, QED 0.63
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4cn[nH]c4)cn23)cc1
InChIKey: YCLNNSSAFUQKBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 261.29, ALogP 2.79, HBA 4, HBD 1, PSA 58.87, QED 0.6
Compound (SMILES): Cn1cc(-c2cn3c(-c4ccccc4)cnc3cn2)cn1
InChIKey: BXHYHKZWDHYWJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 275.32, ALogP 2.8, HBA 5, HBD 0, PSA 48.01, QED 0.56
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4ccc[nH]4)cn23)cc1
InChIKey: UYWWZODCUSVQOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.3, ALogP 3.39, HBA 3, HBD 1, PSA 45.98, QED 0.6
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4c[nH]c5ccccc45)cn23)cc1
InChIKey: RDCXYKPGYVPUGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.36, ALogP 4.54, HBA 3, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4ccccn4)cn23)cc1
InChIKey: YLROKVFRLJGADA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc(-c5cncnc5)c4)CC3)cccc2n1
InChIKey: TXTKNNITCFPFAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.54, ALogP 4.36, HBA 5, HBD 0, PSA 45.15, QED 0.49
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc(F)cc4)CC3)cccc2n1
InChIKey: UMEGGDIDNHMEOC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 349.45, ALogP 4.05, HBA 3, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc(F)c(-c5cncnc5)c4)CC3)cccc2n1
InChIKey: FJHDUESDFOWGRO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.53, ALogP 4.5, HBA 5, HBD 0, PSA 45.15, QED 0.47
Compound (SMILES): O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCNCC1
InChIKey: HTPVTAZRDNLQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 661.68, ALogP 6.32, HBA 6, HBD 1, PSA 80.12, QED 0.19
Compound (SMILES): O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2cccnc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(c2ccncn2)CC1
InChIKey: HLVAYSQJVJZDSB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 739.75, ALogP 7.03, HBA 8, HBD 0, PSA 97.11, QED 0.14
Compound (SMILES): O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCNCC1
InChIKey: YTBKRCBBRFQLGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 660.69, ALogP 6.93, HBA 5, HBD 1, PSA 67.23, QED 0.17
Compound (SMILES): O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C1CCN(c2ccncn2)CC1
InChIKey: YHRXLEBGZWCBCS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 738.76, ALogP 7.63, HBA 7, HBD 0, PSA 84.22, QED 0.13
Compound (SMILES): COc1ccc(OC)c(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1
InChIKey: ZUULNQQNTCHGJQ-BZZOAKBMSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 417.42, ALogP 4.04, HBA 7, HBD 2, PSA 106.18, QED 0.51
Compound (SMILES): COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC
InChIKey: FLCMSIBUTPDBOT-LCUIJRPUSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of reductase activity of N-terminal 6His-tagged AKR1B10 expressed in Escherichia coli BL21(DE3) assessed as inhibition of NADPH linked pyridine-3-aldehyde reduction
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.45, ALogP 4.34, HBA 7, HBD 2, PSA 106.18, QED 0.49
Compound (SMILES): O=C1C=CCC(/C=C/c2ccccc2)O1
InChIKey: RLGHFVLWYYVMQZ-MDZDMXLPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 200.24, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COCc1cccc(-c2ccccn2)n1)NC(=O)CCCCC
InChIKey: BWUHFKFXBKQXQD-WTEFMJPDSA-N
Target: Sphingomyelinase C (SINGLE PROTEIN), Bacillus cereus
UniProt: P11889
Assay: Inhibition of Bacillus cereus SMaseC
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 565.84, ALogP 8.34, HBA 5, HBD 2, PSA 84.34, QED 0.1
Compound (SMILES): COc1ccc(N(CCCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: RJTRMSNBKWKEKF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.46, ALogP 3.43, HBA 6, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): COc1ccc(N(CCO)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: PPUQSIDWHRUZSE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.44, ALogP 3.04, HBA 6, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1ccc(N(C(C)=O)C(F)F)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: KUJIOLYBGGCRQG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 409.39, ALogP 4.27, HBA 5, HBD 1, PSA 71.53, QED 0.64
Compound (SMILES): COc1ccc(N(CC(F)(F)F)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UEYWQYSHTMYHJS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.41, ALogP 4.61, HBA 5, HBD 1, PSA 71.53, QED 0.59
Compound (SMILES): COc1ccc(N(C(C)=O)C(C)C)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: UEODHLNAHRLVRV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.46, ALogP 4.46, HBA 5, HBD 1, PSA 71.53, QED 0.69
Compound (SMILES): CC(=O)N1N=C(C)CC1c1ccccc1OCc1ccc(Cl)nc1
InChIKey: MEKITCRXQHGZLW-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 53200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 343.81, ALogP 3.98, HBA 4, HBD 0, PSA 54.79, QED 0.79
Compound (SMILES): CC(=O)N1N=C(C)CC1c1ccc(OCc2ccc(Cl)nc2)cc1
InChIKey: OOYPHDUQJOEDDJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 343.81, ALogP 3.98, HBA 4, HBD 0, PSA 54.79, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIKey: DJPYQBQSEJWOGU-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 379.8, ALogP 4.79, HBA 5, HBD 1, PSA 72.56, QED 0.52
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(O)cc(O)c12
InChIKey: XUEQPCVMPXPGHK-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 395.8, ALogP 4.5, HBA 6, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): COc1ccc(-c2coc3cc(OCc4ccc(Cl)nc4)ccc3c2=O)cc1
InChIKey: CBJFSNDHRCKUEV-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.83, ALogP 5.1, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): c1ccc(-c2cnc3cnc(-c4ccncc4)cn23)cc1
InChIKey: BHSCBQOHULFWOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 272.31, ALogP 3.46, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): c1cncc(-c2cnc3ncc(-c4cn[nH]c4)cn23)c1
InChIKey: LJFPXPWOHWKZRT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.28, ALogP 2.18, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): c1n[nH]cc1-c1cnc2ncc(-c3cn[nH]c3)n2c1
InChIKey: IWEUEANCBZFPCW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 251.25, ALogP 1.51, HBA 5, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): Cn1cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)cn1
InChIKey: QVUUDSDYWXMPQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 265.28, ALogP 1.52, HBA 6, HBD 1, PSA 76.69, QED 0.6
Compound (SMILES): c1cc(-c2cnc3ncc(-c4cn[nH]c4)cn23)n[nH]1
InChIKey: MQGHHLZJAHJXPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 251.25, ALogP 1.51, HBA 5, HBD 2, PSA 87.55, QED 0.56
Compound (SMILES): COc1ccc(N(CC(C)C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: VEVYGWIJJVCOCH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 415.49, ALogP 4.71, HBA 5, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12
InChIKey: HHAUAECIUWZNID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.44, ALogP 4.07, HBA 5, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): COc1ccc(N(C)C(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: NOVSCPBZVDJFFX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.41, ALogP 3.68, HBA 5, HBD 1, PSA 71.53, QED 0.76
Compound (SMILES): COc1ccc(NC(C)=O)c2sc(NC(=O)c3ccc(F)cc3)nc12
InChIKey: BAHHPLVRJISHAN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.38, ALogP 3.65, HBA 5, HBD 2, PSA 80.32, QED 0.75
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cc[nH]c3)sc12
InChIKey: DJACUMHEINQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of adenosine-induced cAMP production
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 358.42, ALogP 3.26, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(=O)c3ccc(OCc4ccc(Cl)nc4)cc3o2)cc1
InChIKey: QVNWILUAFTXGTR-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 393.83, ALogP 5.1, HBA 5, HBD 0, PSA 61.56, QED 0.44
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)cc(O)c12
InChIKey: BATUOPVUCCEVJZ-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 521.36, ALogP 6.42, HBA 7, HBD 1, PSA 94.68, QED 0.25
Compound (SMILES): O=c1cc(-c2ccc(OCc3ccc(Cl)nc3)cc2)oc2cc(OCc3ccc(Cl)nc3)ccc12
InChIKey: ACEACBDHWOKIAR-UHFFFAOYSA-N
Target: DNA polymerase I, thermostable (SINGLE PROTEIN), Thermus aquaticus
UniProt: P19821
Assay: Inhibition of Thermus aquaticus taq polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.36, ALogP 6.71, HBA 6, HBD 0, PSA 74.45, QED 0.23
Compound (SMILES): COC(=O)N[C@H](C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: OEERKJULYQARIL-NYDCQLBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 638.83, ALogP 4.51, HBA 7, HBD 4, PSA 151.06, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](C)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: GUJGFMZRYXDRBN-NBJCSOOUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 652.86, ALogP 4.9, HBA 7, HBD 4, PSA 151.06, QED 0.15
Compound (SMILES): CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIKey: IEUCLNDHOBJBDJ-JHFJJOSTSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 666.88, ALogP 5.29, HBA 7, HBD 4, PSA 151.06, QED 0.13
Compound (SMILES): CCC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)NC(=O)[C@@H](NC(=O)OC)C(c1ccccc1)c1ccccc1
InChIKey: ZBXYWWVAWIXFGJ-QVXXBSHFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 680.91, ALogP 5.68, HBA 7, HBD 4, PSA 151.06, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(C)C)C(c1ccccc1)c1ccccc1
InChIKey: BOBYKSZVANUESB-YXSDWHQUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 680.91, ALogP 5.53, HBA 7, HBD 4, PSA 151.06, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@H](CO)CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1
InChIKey: VOEOOFNJUQOVBS-NGCAANIMSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 668.86, ALogP 3.87, HBA 8, HBD 5, PSA 171.29, QED 0.13
Compound (SMILES): c1ccc(Oc2ccc(-c3cnc4ncc(-c5cn[nH]c5)cn34)cc2)cc1
InChIKey: QKHGHNVMDPMIOA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 by DELFIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.39, ALogP 4.58, HBA 5, HBD 1, PSA 68.1, QED 0.51