lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C=C2C(=O)Nc3ccc(F)cc32)c2ccccc(OCCN3CCC[C@H]3CO)c1-2
InChIKey: ZAXCRUCBIGQULY-FQEVSTJZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 autophosphorylation in human RS4-11 cells by Western blot analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 446.52, ALogP 4.57, HBA 4, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C1(CCC2)CCN(CCCSc2nnc(-c3ocnc3C)n2C)C1
InChIKey: HURBEFKRLRSDKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 453.61, ALogP 4.25, HBA 8, HBD 0, PSA 69.21, QED 0.39
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCOc4ccccc43)C2)n1C
InChIKey: KYBVEQYZQWILGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.56, ALogP 3.69, HBA 8, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): CC(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RYVUZXMYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.46, ALogP 3.92, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): Cc1ccc(C(C)N2[C@@H]3CC[C@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)s1
InChIKey: YFSPDWGKSWOSRI-OGLRKNTISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 370.52, ALogP 4.29, HBA 4, HBD 1, PSA 55.56, QED 0.85
Compound (SMILES): CCc1ccccc1-n1nc(C)c(-c2ccc3nccnc3c2)c1Nc1ccc(OC)cc1C(=O)O
InChIKey: GFRCQSXPYRBHLF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.54, ALogP 5.8, HBA 7, HBD 2, PSA 102.16, QED 0.3
Compound (SMILES): Cc1ccccc1-n1nc(C(F)(F)F)c(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: KKOLTXLXPAZVAG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 489.46, ALogP 6.25, HBA 6, HBD 2, PSA 92.93, QED 0.3
Compound (SMILES): C[C@@H](O[C@H]1CN2C(=O)C3CNCC3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GWVQSXPCYOIETL-KIEWGBFISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 516.46, ALogP 5.15, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(C)Nc1ncc(-c2cc(-c3ccccc3Cl)nc(-c3ccccn3)n2)s1
InChIKey: BEBZPLUXTCGKDB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of LIMK2
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.93, ALogP 5.8, HBA 6, HBD 1, PSA 63.59, QED 0.45
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnc(Cl)c1
InChIKey: RCBPKJSWTWFJMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 523, ALogP 3.44, HBA 9, HBD 2, PSA 117.63, QED 0.49
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cncnc1
InChIKey: XJKQXGOQMQUXFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 489.54, ALogP 2.18, HBA 10, HBD 2, PSA 130.52, QED 0.55
Compound (SMILES): OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: ATEIRTWZLSRKMU-MJDOQFAISA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.36, ALogP -4.86, HBA 8, HBD 8, PSA 161.84, QED 0.22
Compound (SMILES): CO[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.[Cl-]
InChIKey: JWPAQNWRVBSCDZ-GHFBSRBJSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal domain of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.39, ALogP -4.21, HBA 8, HBD 7, PSA 150.84, QED 0.22
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SCTHKCGXMXTKHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.54, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: UHNTXNSIJZQVSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 419.5, ALogP 3.81, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: TVCLMCWUAJMAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 451.52, ALogP 4.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIKey: HYCZAQRZEQWOCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 5.81 nM (pChEMBL 8.239999771118164)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): N[C@H](Cc1ccc(Br)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: RKNMHEJTFILSBR-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 440.35, ALogP 2.61, HBA 5, HBD 1, PSA 75.35, QED 0.68
Compound (SMILES): N[C@H](Cc1ccccc1Cl)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: OHXQFFUUYPZRSE-GOSISDBHSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 by IMAP assay
Measurement: IC50 = 25110 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.89, ALogP 2.5, HBA 5, HBD 1, PSA 75.35, QED 0.73
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2c(Cl)cccc2Cl)CC1
InChIKey: VGIJVSYPYAPSAH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Fluorescent Based Assay: IC50 values were determined using a sensitive fluorescent based assay (Anal. Biochem. 2005, 343, 66-75). Cyano(2-methoxynaphthalen-6-yl)methyl trans-(3-phenyl-oxyran-2-yl)methyl carbonate (CMNPC) was used as the fluorescent substrate. Human sEH (1 nM) or murine sEH (1 nM) was incubated with the inhibitor for 5 min in pH 7.0 Bis-Tris/HCl buffer (25 mM) containing 0.1 mg/mL of BSA at 30° C. prior to substrate introduction ([S]=5 μM). Activity was determined by monitoring the appearance of 6-methoxy-2-naphthaldehyde over 10 minutes by fluorescence detection with an excitation wavelength of 330 nm and an emission wavelength of 465 nm.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: DPJZJKZKPMESQQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: FA: fluoresence competitive assay.
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 343.35, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(F)c(N)c3c2OCCO3)CC1
InChIKey: WLHFUBIRAHRPHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at 5HT4 receptor expressed in HEK293/L9 cells by cAMP assay
Measurement: EC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 366.43, ALogP 2.85, HBA 6, HBD 1, PSA 74.02, QED 0.62
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-Ras farnesylation expressed in mouse NIH3T3 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.13, HBA 8, HBD 0, PSA 100.05, QED 0.47
Compound (SMILES): Cl.c1ccc2c(c1)CCN2c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: VMFZGYJSWOVBAK-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 57.9 nM (pChEMBL 7.239999771118164)
Descriptors: MW 295.39, ALogP 2.91, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)CN(c1cncc(OC[C@@H]3CCCN3)c1)C2
InChIKey: JIMSLTDHRCUGSQ-NTISSMGPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 295.39, ALogP 2.73, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Cl.c1ccc2c(c1)ccn2-c1cncc(OC[C@@H]2CCCN2)c1
InChIKey: JQCSLHYVXFUULS-RSAXXLAASA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 293.37, ALogP 3.16, HBA 4, HBD 1, PSA 39.08, QED 0.8
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(C(C)(C)C)no2)CCCCC1
InChIKey: PQUNMNGRCLHJOJ-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 3711 nM (pChEMBL 5.429999828338623)
Descriptors: MW 463.57, ALogP 4.11, HBA 5, HBD 3, PSA 87.39, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cc(CC(C)(C)C)no2)CCCCC1
InChIKey: DDSJVMZLEUXJNA-XZOQPEGZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells
Measurement: ED50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 477.6, ALogP 4.4, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: LOYHBPLQFXFEPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase Y188L mutant by SPA heteropolymeric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
Compound (SMILES): CC(C)c1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: LCEDLVNAZPHDLS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 502.68, ALogP 5.48, HBA 7, HBD 2, PSA 70.51, QED 0.32
Compound (SMILES): N#Cc1cccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)c1
InChIKey: YTDOMMMKOKIYBM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta2 receptor expressed in CHO cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 485.61, ALogP 4.23, HBA 8, HBD 2, PSA 94.3, QED 0.39
Compound (SMILES): Oc1ccc(OCC(O)CNC2CCN(c3ncnc4ccsc34)CC2)cc1
InChIKey: MJAPJSPPUBJLHZ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 400.5, ALogP 2.4, HBA 8, HBD 3, PSA 90.74, QED 0.56
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4ccsc34)CC2)ccc1O
InChIKey: QDRWSPZEWFBUHM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta-1 receptor expressed in CHO cells
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(Br)ccc43)C2)n1C
InChIKey: SSMBSCUSIUNOPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4c(Br)cccc43)C2)n1C
InChIKey: MGQKWJNIGIMBFF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.46, ALogP 4.61, HBA 7, HBD 0, PSA 59.98, QED 0.37
Compound (SMILES): CCCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: FZPKLZHGBRKKCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.21, HBA 5, HBD 0, PSA 59.73, QED 0.57
Compound (SMILES): CCCCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: LHSWZGXDIPQNGE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in rat kidney
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 408.55, ALogP 4.6, HBA 5, HBD 0, PSA 59.73, QED 0.49
Compound (SMILES): Cc1ccccc1C(C)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IQTXUDCVFFYTOM-XZDKLRSVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 364.49, ALogP 4.23, HBA 3, HBD 1, PSA 55.56, QED 0.86
Compound (SMILES): NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCc3ccccc32)c1
InChIKey: YLGCOVVLUSGKGA-BWPRRIHLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 376.5, ALogP 4.24, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CCc1nn(-c2ccccc2C)c(Nc2ccccc2C(=O)O)c1-c1ccc2nccnc2c1
InChIKey: OBJRSTSEGOUTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.51, ALogP 5.8, HBA 6, HBD 2, PSA 92.93, QED 0.34
Compound (SMILES): Cc1ccccc1-n1ncc(-c2ccc3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIKey: NWINZOCTHZKZML-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at adenosine A2B receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.46, ALogP 5.23, HBA 6, HBD 2, PSA 92.93, QED 0.4
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnnc1
InChIKey: FFDWULSGZGFIQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 489.54, ALogP 2.18, HBA 10, HBD 2, PSA 130.52, QED 0.55
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4COCC3[C@@H](O)C4)n2)cc1
InChIKey: KXIQRMIPXPVUID-CBNMVNINSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 504.55, ALogP 1.75, HBA 10, HBD 3, PSA 137.86, QED 0.47
Compound (SMILES): COc1ccc(C2CC(c3cc4ccccc4oc3=O)=NN2C(C)=O)cc1
InChIKey: PCIIJXPELZPHAW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 362.39, ALogP 3.5, HBA 5, HBD 0, PSA 72.11, QED 0.67
Compound (SMILES): CC(=O)N1N=C(c2cc3ccccc3oc2=O)CC1c1ccc(O)cc1
InChIKey: ZLFLWZZZWALXMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.36, ALogP 3.2, HBA 5, HBD 1, PSA 83.11, QED 0.72
Compound (SMILES): C[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: VDSXZDLUEYFJGH-MRCXROJRSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 210.28, ALogP 2.95, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CC[C@H]1c2ccccc2[C@H]2C[C@]21c1c[nH]cn1
InChIKey: AKBJKOBHDJQWMB-GZBFAFLISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-RX821002 from human adrenergic alpha2A receptor expressed in rat C6 cells after 120 mins by liquid scintillation counting
Measurement: Ki = 0.5129 nM (pChEMBL 9.289999961853027)
Descriptors: MW 224.31, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): CN(N=O)c1ccc(O)c(O)c1
InChIKey: XAKAQCMEMMZUEO-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 168.15, ALogP 1.22, HBA 4, HBD 2, PSA 73.13, QED 0.4
Compound (SMILES): Cl.Cl.NNCc1cccc(O)c1
InChIKey: ONOJPUDFIOEGCX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 138.17, ALogP 0.36, HBA 3, HBD 3, PSA 58.28, QED 0.41
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.Cl
InChIKey: OYCAEWMSOPMASE-XFULWGLBSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: EC50 = 3833.9 nM (pChEMBL 5.420000076293945)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): Br.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: DSGOSRLTVBPLCU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): Cl.O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: JMTYYLMGSBSPPK-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 349.57
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1.Cl
InChIKey: XWIHRGFIPXWGEF-FERBBOLQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.45, ALogP 3.24, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12.Cl
InChIKey: WDISRLXRMMTXEV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1.Cl
InChIKey: SRVVUYIJVBLEJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 497.6, ALogP 5.03, HBA 7, HBD 1, PSA 83.73, QED 0.4
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
InChIKey: CTAUBYSSTAODOD-PKLMIRHRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.28, ALogP 4.04, HBA 3, HBD 2, PSA 43.7, QED 0.63
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
InChIKey: GWKBZIADWSOIQV-BTJKTKAUSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.Cl
InChIKey: ZFWVWZODBGTOIL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.49, ALogP 4.83, HBA 4, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21.Cl
InChIKey: BOCLFQZPFYNVFD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.49, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl
InChIKey: IWSWDOUXSCRCKW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.44, ALogP 1.06, HBA 8, HBD 1, PSA 103.04, QED 0.83
Compound (SMILES): CC#CCOC(=O)c1c(C)nc2sc3c(c2c1N)CCC(O)C3
InChIKey: JDTZAGLGBRRCJT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 2.22, HBA 6, HBD 2, PSA 85.44, QED 0.65
Compound (SMILES): CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: SMDHCQAYESWHAE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.28, ALogP 4.15, HBA 5, HBD 0, PSA 89.52, QED 0.55
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.Cl
InChIKey: GQJUGJHJUZSJLZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.34, ALogP 2.44, HBA 7, HBD 1, PSA 81.4, QED 0.52
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SCNILGOVBBRMBK-SDBHATRESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6711 nM (pChEMBL 5.170000076293945)
Descriptors: MW 358.36, ALogP -0.24, HBA 10, HBD 5, PSA 151.57, QED 0.43
Compound (SMILES): C1COC(NC(C2CC2)C2CC2)=N1.O=C(O)/C=C/C(=O)O
InChIKey: VCWFVUAJSIPMTF-WLHGVMLRSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 180.25, ALogP 1.15, HBA 3, HBD 1, PSA 33.62, QED 0.71
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1.Cl.Cl
InChIKey: QOAXXMSJHQHSFV-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)C=CC3=O)CC[C@@H]12
InChIKey: LUFAORPFSVMJIW-ZRJUGLEFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 464.65, ALogP 4.99, HBA 4, HBD 1, PSA 58.64, QED 0.41
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: RWTWIZDKEIWLKQ-XCPWPWHNSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O
InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 523.63, ALogP 5.53, HBA 7, HBD 3, PSA 126.68, QED 0.35
Compound (SMILES): Cl.Fc1ccc(C(OCCCc2c[nH]cn2)c2ccc(F)cc2)cc1
InChIKey: LCHACRBDLUKTTM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.36, ALogP 4.43, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1.O=C(O)/C=C\C(=O)O
InChIKey: ZBPAHEUAJMCLRD-BTJKTKAUSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: GAAKALASJNGQKD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: AKJDEXBCRLOVTH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.47, ALogP 3.4, HBA 4, HBD 0, PSA 38.77, QED 0.49
Compound (SMILES): CC(C)(CO)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XLWJPQQFJNGUPA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.46, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.86
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: KWTPHNVUAVFKGB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 269.34, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): Br.COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: AXRUEPFPTQYHQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: KMTLTEVOQLMYRS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: YQNHFSXRABPJLP-BTJKTKAUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 190.25, ALogP 1.76, HBA 2, HBD 3, PSA 62.04, QED 0.68
Compound (SMILES): CN/C(=N\c1ccc(C2=NNC(=O)CC2C)cc1)NC#N
InChIKey: NUHPODZZKHQQET-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 284.32, ALogP 0.82, HBA 4, HBD 3, PSA 101.67, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl
InChIKey: KTMLZVUAXJERAT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): C[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: RNOJGTHBMJBOSP-QGZVFWFLSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.23, ALogP 4.39, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): CCCC[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: YAWWQIFONIPBKT-FQEVSTJZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.31, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCCN(CCC)CCc1c[nH]c2ccc(C(N)=O)cc12.O=C(O)/C=C\C(=O)O
InChIKey: CPKKAPVEISWTGZ-BTJKTKAUSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.41, ALogP 2.93, HBA 2, HBD 2, PSA 62.12, QED 0.78
Compound (SMILES): COc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3.Cl
InChIKey: NIWCFXFECXNXGD-PFEQFJNWSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 3.15, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CS(=O)(=O)O.CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
InChIKey: CZMDZGZYKOGLJY-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 19011.5 nM (pChEMBL 4.71999979019165)
Descriptors: MW 356.56, ALogP 4.4, HBA 4, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl
InChIKey: IPWGSXZCDPTDEH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): Cl.FC(F)(F)c1cc(CO[C@H]2CCCN[C@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: DYEUTIUITGHIEO-APTPAJQOSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.37, ALogP 5.73, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): CC(C)(C=O)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: XGWATTXMMMANFJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 290.45, ALogP 4.75, HBA 2, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-MELYUZJYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1cccc(OCC(=O)O)c1.Cl
InChIKey: FNDGLVOYAQNQPE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): Cl.O=C(OC1CCN(CCCl)CC1)C(c1ccccc1)c1ccccc1
InChIKey: ZZTCNNZHOWDRPS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 357.88, ALogP 4.06, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N.O=C(O)/C=C\C(=O)O
InChIKey: DPYIXBFZUMCMJM-BTJKTKAUSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.32, ALogP 2.98, HBA 5, HBD 3, PSA 89.27, QED 0.79
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1.Cl
InChIKey: QZRUMKUMFJJARD-AAJWHBHYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCCN(CCc1ccccc1)C1CCc2c(O)cccc2C1.Cl
InChIKey: XWLCIDLCEZAOEY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNCC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1.Cl
InChIKey: GIYXAJPCNFJEHY-PKLMIRHRSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 309.33, ALogP 4.44, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1
InChIKey: WBSMIPAMAXNXFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 300.31, ALogP 3.34, HBA 4, HBD 2, PSA 92.47, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIKey: CYKYBWRSLLXBOW-GDYGHMJCSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 334.5, ALogP 3.57, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C.[Cl-]
InChIKey: GAMKNLFIHBMGQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.62, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.18
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl
InChIKey: OTFDPNXIVHBTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): CS(=O)(=O)O.N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1
InChIKey: MHPIZTURFVSLTJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.73, ALogP 1.07, HBA 6, HBD 5, PSA 142.8, QED 0.41
Compound (SMILES): C#CCN1C(C)=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIKey: BITHABUTZRAUGT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 2.91, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21.Cl
InChIKey: DCFXOTRONMKUJB-QMDUSEKHSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): O.Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: OFUMQWOJBVNKLR-NQQJLSKUSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2.Cl
InChIKey: KBXMBGWSOLBOQM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2
Measurement: IC50 = 1.493 nM (pChEMBL 8.829999923706055)
Descriptors: MW 277.41, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.84