lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SROBMKRRHVLVHU-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 = 0.877 nM (pChEMBL 9.0600004196167)
Descriptors: MW 433.53, ALogP 4.2, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIKey: XMDALBYMLNOLMP-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 = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: DNOXKZASDOBDFG-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 391.48, ALogP 1.86, HBA 6, HBD 1, PSA 84.58, QED 0.71
Compound (SMILES): Cc1ccc(C[C@@H](N)C(=O)N2CCN(c3ncnc4ccccc34)CC2)cc1
InChIKey: KQIAVTQYXPWLEL-LJQANCHMSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.48, ALogP 2.16, HBA 5, HBD 1, PSA 75.35, QED 0.76
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccccc2Cl)CC1
InChIKey: ZXXLYCNURFPNQX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.8, ALogP 2.86, HBA 2, HBD 2, PSA 61.44, QED 0.9
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: WONCGSPOZBLWHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2cc(Cl)cc(Cl)c2)CC1
InChIKey: AMYMRQIMJWIFBN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 344.24, ALogP 3.52, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): CCCN1CCC(COC(=O)c2ccc(N)c(OC)c2)CC1
InChIKey: PZUVOFRWCMMTCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.41, ALogP 2.56, HBA 5, HBD 1, PSA 64.79, QED 0.65
Compound (SMILES): Cl.c1ncc(N2CCOCC2)cc1OC[C@@H]1CCCN1
InChIKey: NZEPETANRKGSQU-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 263.34, ALogP 1.05, HBA 5, HBD 1, PSA 46.62, QED 0.88
Compound (SMILES): Cl.c1ncc(N2CCSCC2)cc1OC[C@@H]1CCCN1
InChIKey: HHQDUSVIBSDCDN-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 279.41, ALogP 1.77, HBA 5, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Cl.c1ncc(N2CCNCC2)cc1OC[C@@H]1CCCN1
InChIKey: RMDUFIUBSRNLAI-YDALLXLXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat nAChR alpha2beta2
Measurement: Ki = 69.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 262.36, ALogP 0.62, HBA 5, HBD 2, PSA 49.42, QED 0.83
Compound (SMILES): C#Cc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: MLGCDGANBFYDKA-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 446.56, ALogP 3.86, HBA 4, HBD 3, PSA 61.36, QED 0.54
Compound (SMILES): CCc1csc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIKey: FCURJCJIDCTWIK-FCHUYYIVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 450.6, ALogP 4.45, HBA 4, HBD 3, PSA 61.36, QED 0.53
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)ncc1Br
InChIKey: LOSVSQZYWMNMOM-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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 557.47, ALogP 4.25, HBA 8, HBD 2, PSA 134.23, QED 0.46
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(NC2CCN(c3cccc(S(N)(=O)=O)c3)CC2)n1
InChIKey: IFFFQXHYYYTCCU-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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.58, ALogP 3.49, HBA 8, HBD 2, PSA 134.23, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1ccnc(NC2CCN(c3cccc(C(N)=O)c3)CC2)n1
InChIKey: MYZWNPZPNUEKQC-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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 461.96, ALogP 4.23, HBA 7, HBD 3, PSA 119.96, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(Cl)c1Nc1nc(NC2CCN(c3cccc(C(N)=O)c3)CC2)ncc1Br
InChIKey: USURLDWGSGIIKO-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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 540.85, ALogP 5, HBA 7, HBD 3, PSA 119.96, QED 0.4
Compound (SMILES): CCc1ccc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: NDJLTYJJCSTDDO-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 488.66, ALogP 4.92, HBA 7, HBD 2, PSA 70.51, QED 0.35
Compound (SMILES): C=CCc1ccccc1OCC(O)CNC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1
InChIKey: KKPXMOIIKXJFCJ-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 500.67, ALogP 5.09, HBA 7, HBD 2, PSA 70.51, QED 0.3
Compound (SMILES): OCc1cc(OCC(O)CNC2CCN(c3ncnc4sccc34)CC2)ccc1O
InChIKey: FGTXRWDPSVWTOR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): OC(CNC1CCN(c2ncnc3ccsc23)CC1)COc1ccccc1
InChIKey: LKDUKYSSAMAXEU-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.51, ALogP 2.69, HBA 7, HBD 2, PSA 70.51, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1cccc(Cl)c1
InChIKey: FKKNNKHSCLMIDP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 534.01, ALogP 5.51, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): CCCc1c(-c2nc(-c3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: GJCAVGDUOHZXSO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 537.62, ALogP 5.68, HBA 9, HBD 0, PSA 94.99, QED 0.23
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-ITD autophosphorylation in human MV4-11 cells by Western blot analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 425.56, ALogP 3.69, HBA 8, HBD 0, PSA 69.21, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2nnc3c(C(=O)c4ccccc4)nc4ccccc4n23)cc1Br
InChIKey: KCXXFDOMEZUICG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB by spectrophotometry
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 472.35, ALogP 5, HBA 6, HBD 0, PSA 63.39, QED 0.34
Compound (SMILES): CCOc1ccc(-c2nn3c(C)cc(C)nc3c2CC(=O)N(CC)CC)cc1
InChIKey: IUEKKZWRWOFGRT-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 380.49, ALogP 3.82, HBA 5, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): CC(c1ccccc1)N1[C@@H]2CC[C@H]1C[C@H](Oc1cccc(C(N)=O)c1)C2
InChIKey: IDPGDKXBQTZRGW-RYVUZXMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 19837 nM (pChEMBL 4.699999809265137)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 8504 nM (pChEMBL 5.070000171661377)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A receptor by cAMP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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 in presence of 50% human serum
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 99 nM (pChEMBL 7)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
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 sucrase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Homo sapiens
UniProt: P14410
Assay: Inhibition of human recombinant N-terminal Sucrase-isomaltase by Lineweaver-Burk plot analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 329.39, ALogP -4.21, HBA 8, HBD 7, PSA 150.84, QED 0.22
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccco3)nc2c1
InChIKey: QYBKVSZHIRENLV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.34, ALogP 5.6, HBA 4, HBD 1, PSA 47.29, QED 0.38
Compound (SMILES): COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccccc3)nc2c1
InChIKey: REZBXYOPCMKVPR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.38, ALogP 6.01, HBA 3, HBD 1, PSA 34.15, QED 0.35
Compound (SMILES): O=C1NCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIKey: SCTHKCGXMXTKHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor expressed in HeLa cells by scintillation proximity assay
Measurement: Ki = 2.22 nM (pChEMBL 8.649999618530273)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 3.37 nM (pChEMBL 8.470000267028809)
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: 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 = 1.41 nM (pChEMBL 8.850000381469727)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 437.49, ALogP 3.95, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21
InChIKey: CKEAIXVVMPJFFT-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant ICMT expressed in Sf9 cells using [3H] AdoMet after 20 mins by scintillation counting
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.64, ALogP 7.82, HBA 2, HBD 0, PSA 8.17, QED 0.28
Compound (SMILES): N[C@H](Cc1ccc(Br)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIKey: RKNMHEJTFILSBR-GOSISDBHSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
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-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 by IMAP assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
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), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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(Cl)c(C(F)(F)F)c2)CC1
InChIKey: ONNVDWDSGPRNRH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 377.79, ALogP 3.88, HBA 2, HBD 2, PSA 61.44, QED 0.84
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: Inhibition of mouse recombinant soluble epoxide hydrolase by fluorescence assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
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: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 366.43, ALogP 2.85, HBA 6, HBD 1, PSA 74.02, QED 0.62
Compound (SMILES): CCCCN1CCC(COC(=O)c2ccc(N)c(OCF)c2)CC1
InChIKey: BVDPGNIRFHUQHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 338.42, ALogP 3.24, HBA 5, HBD 1, PSA 64.79, QED 0.58
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)CC2CC2)c1
InChIKey: XFTBKQLGRGSQSM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human geranylgeranyltransferase-1 assessed as incorporation of [3H]GGPP into H-Ras-CVLL
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
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; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Inactivation of nAChR alpha4beta2 in human SH-EP1 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
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; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat nAChR alpha4beta2
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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(c3ccccc3C(N)=O)CC2)ncc1Br
InChIKey: AFIJXYCMAIKLGY-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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 521.42, ALogP 4.7, HBA 7, HBD 2, PSA 117.16, QED 0.48
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 K103N/Y181C double mutant by SPA heteropolymeric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
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-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [125I]-cyanopindolol from human adrenergic beta3 receptor expressed in CHO cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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-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 = 961 nM (pChEMBL 6.019999980926514)
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-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 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 430.53, ALogP 1.89, HBA 9, HBD 4, PSA 110.97, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn2c1-c1ccc(Cl)cc1
InChIKey: NPIULHQZTJCEEG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.01, ALogP 5.51, HBA 8, HBD 0, PSA 82.37, QED 0.29
Compound (SMILES): CCCc1c(-c2nc(Cc3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
InChIKey: SKEBJINBVARVMV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 551.65, ALogP 5.61, HBA 9, HBD 0, PSA 94.99, QED 0.22
Compound (SMILES): Cc1ncoc1-c1nnc(SCCCN2CCC3(CCc4cc(Br)ccc43)C2)n1C
InChIKey: SSMBSCUSIUNOPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2L receptor expressed in CHO cells assessed as inhibition of quinelorane-induced [35S]GTPgammaS binding
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
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: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of Alpha-1B adrenergic 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: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Inhibition of 5-HT1B receptor
Measurement: Ki = 1571 nM (pChEMBL 5.800000190734863)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 16785 nM (pChEMBL 4.78000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 22696 nM (pChEMBL 4.639999866485596)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A 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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine A2A 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): C[C@@H](O[C@H]1CN2C(=O)[C@@H]3C[C@H](N)C[C@@H]3[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMHQSZGZHCBTQY-HNDHONNRSA-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 530.48, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1ccnnc1
InChIKey: FFDWULSGZGFIQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SGC7901 cells by TRAP assay
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
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-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from human adrenergic alpha-1b receptor expressed in CHO cells after 120 mins by liquid scintillation counting
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 224.31, ALogP 3.34, HBA 1, HBD 1, PSA 28.68, QED 0.83
Compound (SMILES): N=C(N)NCCCCN.O=S(=O)(O)O
InChIKey: PTAYFGHRDOMJGC-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 130.19, ALogP -1, HBA 2, HBD 3, PSA 90.42, QED 0.26
Compound (SMILES): C=C(C)[C@@H]1CC=C(C(=O)O)CC1
InChIKey: CDSMSBUVCWHORP-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 166.22, ALogP 2.37, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CN(N=O)c1ccc(O)c(O)c1
InChIKey: XAKAQCMEMMZUEO-UHFFFAOYSA-N
Target: Protein GrpE (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P09372
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for DnaK Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 547 (Screening assay preceding this dose-response confirmation assay.)]
Measurement: IC50 = 3921.72 nM (pChEMBL 5.409999847412109)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR
Measurement: EC50 = 6540.61 nM (pChEMBL 5.179999828338623)
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: 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 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: 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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 349.57
Compound (SMILES): CCCNC[C@H](O)COc1ccccc1C(=O)CCc1ccccc1.Cl
InChIKey: XWIHRGFIPXWGEF-FERBBOLQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: 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 = 16944.1 nM (pChEMBL 4.769999980926514)
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: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
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: 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 = 8912.5 nM (pChEMBL 5.050000190734863)
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: 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 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: 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 = 67455.5 nM (pChEMBL 4.170000076293945)
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: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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 Activators 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: 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 = 75686.3 nM (pChEMBL 4.119999885559082)
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: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain membranes using [3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 35481.3 nM (pChEMBL 4.449999809265137)
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: 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 = 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: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O[Si](CCCN1CCCCC1)(c1ccc(F)cc1)C1CCCCC1
InChIKey: ZNSZQJHTFRQUPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 349.57
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 = 58047.9 nM (pChEMBL 4.239999771118164)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 334.35, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1.CS(=O)(=O)O
InChIKey: FHEZDPDAYTVKKG-JLBKCEDKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 425.4, ALogP 4.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.4, ALogP 3.65, HBA 3, HBD 1, PSA 32.5, QED 0.86
Compound (SMILES): CNCCC(Oc1ccccc1OC)c1ccccc1.Cl
InChIKey: LCEURBZEQJZUPV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of the Norepinephrine transporter (NET, SLC6A2) as assessed by GPCR-mediated changes in cell morphology using the impedance-based transporter activity through receptor activation (TRACT) assay in HEK-293 JumpIN-SLC6A2 cells (PubChem AID: 1745860)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 271.36, ALogP 3.42, HBA 3, HBD 1, PSA 30.49, QED 0.84
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: 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 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: 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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 292.46, ALogP 4.55, HBA 2, HBD 2, PSA 40.46, QED 0.86