lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: YUFDTETVOKSVLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCC5=O)c4)CC3)cccc2n1
InChIKey: CMGCUKSVHPVYFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.59, ALogP 5, HBA 4, HBD 0, PSA 45.67, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NC(=O)CN(C)C)c4)CC3)cccc2n1
InChIKey: KFSJURQYNCYVKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.62, ALogP 4.38, HBA 5, HBD 1, PSA 57.7, QED 0.51
Compound (SMILES): CCNC(=O)Nc1cccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)c1
InChIKey: UGTWRNKTBHMJMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 446.6, ALogP 5.02, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: AXRLHHFRSCCWLI-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by presence of doxycycline by MTT assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.75, ALogP 3.57, HBA 2, HBD 3, PSA 65.12, QED 0.69
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cc(C(=O)C(F)(F)F)cs1
InChIKey: WRODGKNMXQYIQO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 327.33, ALogP 3.77, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: DBRXECPLYPTYJF-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.31, ALogP 3.16, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): O=C(NCC1CCCCC1)c1cnc(C(=O)C(F)(F)F)s1
InChIKey: ZOPFCMCXTRDDOT-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of wild type HDAC4 expressed in Escherichia coli
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 320.34, ALogP 3.2, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 in HCASMC assessed as inhibition of thrombin-induced thymidine incorporation
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1
InChIKey: PVIMMAOWNLCQJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 477.55, ALogP 4.35, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: YRVKJIDCHIEELY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.58, ALogP 3.34, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O
InChIKey: HEFIYUQVAZFDEE-MKTPKCENSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 609.73, ALogP 2.63, HBA 6, HBD 3, PSA 118.21, QED 0.41
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: GYJUQRIRWMPONQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: LCYYZQNDLDWZLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCC1
InChIKey: BQYHDNIHHQQZPU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: ZHLYFJIHCTWRCA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CCc1cccc(OC(F)(F)F)c1)CCN1CCCCC1
InChIKey: VWPPLGQILGHEGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: CDSURSMPIIMELV-DQMVDXCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 316.4, ALogP 3.23, HBA 4, HBD 1, PSA 66.61, QED 0.69
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c([N+](=O)[O-])c3[C@@]1(C)CCN2CC1CC1
InChIKey: VAVLSXBKEUZULA-WCFQSHCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3cc([N+](=O)[O-])c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: GCFPNZRENRSQOW-YHIZGNOJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 343.43, ALogP 2.63, HBA 4, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H]1C2Cc3ccc(C(N)=O)c(N)c3[C@@]1(C)CCN2CC1CC1
InChIKey: MUEWNLFTXXPHJW-WCFQSHCHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc(N)c(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YPOOBCHYMBAZRM-LFVLMCKFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 313.44, ALogP 2.3, HBA 3, HBD 2, PSA 72.35, QED 0.84
Compound (SMILES): C[C@H]1C2Cc3cc4cc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: MAWUNCMRNQYWCJ-CRWSDSFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 322.45, ALogP 3.46, HBA 2, HBD 1, PSA 36.1, QED 0.92
Compound (SMILES): COc1cc(OC)c(NC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)c(OC)c1
InChIKey: IPEMCIBPDYCJLO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity at rat GnRH receptor by competition binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 491.63, ALogP 6.81, HBA 5, HBD 1, PSA 69.93, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: ROSDSGGMKIYLIM-ZBLYBZFDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: TVCZNUJSXSNMJP-BCHFMIIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.52, ALogP 4.55, HBA 4, HBD 2, PSA 64.68, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)C1CN(C)C1)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: SYIWIZYUJLMOJX-HRFSGMKKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 545.55, ALogP 4.9, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): O=C1N=C(NC23CC4CC(CC2C4)C3)SC12CCCC2
InChIKey: GXHSOLWRHSMNFU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Binding affinity to C57BL/6 mouse recombinant 11beta HSD1 by scintillation proximity assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 290.43, ALogP 3.1, HBA 3, HBD 1, PSA 41.46, QED 0.81
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: NLIRDIJPNPPVES-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 6950 nM (pChEMBL 5.159999847412109)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1)C(C)C
InChIKey: DJUMIBAWSMGVLY-CLOONOSVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 503.06, ALogP 4.04, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): CNCC(=O)N[C@H](c1cccc(F)c1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: IPSFANQKYGITFT-BCHFMIIMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.09, ALogP 4.05, HBA 5, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): CNCC(=O)N[C@H](c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
InChIKey: CETOWTIWZXCWLA-WINIVTDRSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 549.54, ALogP 4.56, HBA 5, HBD 2, PSA 73.91, QED 0.45
Compound (SMILES): COc1cc(Cl)ccc1C[C@@H](C)C(=O)N1CCN(c2ccc(Cl)cc2[C@@H](NC(=O)[C@@H](C)N)C(C)C)CC1
InChIKey: BGNHNMCZDLGXJG-UDCNLSRBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.54, ALogP 4.69, HBA 5, HBD 2, PSA 87.9, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
InChIKey: FISNMOAZOFAUNZ-PIKZIKFNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-MSH from human MC1R expressed in HEK293 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 547.57, ALogP 5.29, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2oc3ccccc3c2C(=O)c2ccccc2)cc1)Cc1ccccc1
InChIKey: HBYBQDJZTXGWDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: AEOBYHAZFRJFPZ-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 545.51, ALogP 5.04, HBA 6, HBD 1, PSA 79.25, QED 0.33
Compound (SMILES): CCc1nc(CN2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc34)CC2)c(C)[nH]1
InChIKey: MOPYTTWBRBUOEQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human recombinant GNRH receptor assessed as inhibition of D-Trp6-GNRH-induced IP accumulation after 1 hr by rapid filtration assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.64, ALogP 5.44, HBA 4, HBD 2, PSA 63.84, QED 0.42
Compound (SMILES): C/C(O)=C1\C(=O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: CNZIQHGDUXRUJS-PTNHGACKSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93084
Assay: Inhibition of human SERCA3a expressed in COS7 cells microsomal membranes preincubated for 10 mins followed by addition of ATP and measured after 40 mins by ELISA method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.44
Compound (SMILES): Cn1cc(CC(N)C(=O)O)c2ccccc21
InChIKey: ZADWXFSZEAPBJS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 218.26, ALogP 1.13, HBA 3, HBD 2, PSA 68.25, QED 0.81
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccs1
InChIKey: PAVJYVVZIJTAHT-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL proteinase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 239.68, ALogP 3.02, HBA 4, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: QXKRKYHYAGPGAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 399.61, ALogP 3.12, HBA 6, HBD 1, PSA 48.63, QED 0.78
Compound (SMILES): CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2nc(N)sc2C1
InChIKey: WIZIUHWXARABLD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 429.63, ALogP 3.13, HBA 7, HBD 1, PSA 57.86, QED 0.7
Compound (SMILES): CCCN(CCN1CCN(c2cccc(Cl)c2Cl)CC1)C1CCc2nc(N)sc2C1
InChIKey: MTSRJJUOIYINNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 468.5, ALogP 4.42, HBA 6, HBD 1, PSA 48.63, QED 0.65
Compound (SMILES): NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: LJXBRWHMXHBTHF-VKAVYKQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 276.77, ALogP 1.89, HBA 4, HBD 1, PSA 56.2, QED 0.87
Compound (SMILES): NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UBJUTJSKBLDPOR-SDXDJHTJSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 290.8, ALogP 2.28, HBA 4, HBD 1, PSA 56.2, QED 0.88
Compound (SMILES): NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: YFZCRTGOTFAQNL-MNDPQUGUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 304.83, ALogP 2.67, HBA 4, HBD 1, PSA 56.2, QED 0.86
Compound (SMILES): NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: HKCWCYUGTZIPER-JZJYNLBNSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 318.85, ALogP 3.06, HBA 4, HBD 1, PSA 56.2, QED 0.83
Compound (SMILES): NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: OLOJLUJCUZFPLE-UZYVYHOESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 332.88, ALogP 3.45, HBA 4, HBD 1, PSA 56.2, QED 0.79
Compound (SMILES): NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: UXJXXAOJZYIMOU-QOCHGBHMSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.91, ALogP 3.84, HBA 4, HBD 1, PSA 56.2, QED 0.74
Compound (SMILES): NCCCCCCCC/N=c1/c2ccccc2nc2n1CCCCCC2
InChIKey: AAGBKGWTUZNICF-GYHWCHFESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.54, ALogP 4.35, HBA 4, HBD 1, PSA 56.2, QED 0.72
Compound (SMILES): O=C(CCCCC1CCSS1)NCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VRAHJBQLGGBZGL-LVWGJNHUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 465.09, ALogP 4.76, HBA 6, HBD 1, PSA 59.28, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VDSHKVZXKLNIOW-RWEWTDSWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 479.12, ALogP 5.15, HBA 6, HBD 1, PSA 59.28, QED 0.38
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: URDLCVRXQXLMDY-PNHLSOANSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 493.14, ALogP 5.54, HBA 6, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): CC(Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QUOVWZCNMCSUEF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI55 from SERT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.6, ALogP 5.57, HBA 3, HBD 0, PSA 15.71, QED 0.39
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: MOUMPLMHTHTRSN-FVDSYPCUSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 507.17, ALogP 5.93, HBA 6, HBD 1, PSA 59.28, QED 0.29
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: VAVMWACIIVWIPI-WCTVFOPTSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.2, ALogP 6.32, HBA 6, HBD 1, PSA 59.28, QED 0.25
Compound (SMILES): O=C(CCCCC1CCSS1)NCCCCCCCC/N=c1/c2ccc(Cl)cc2nc2n1CCC2
InChIKey: FXVZHGQXWALIBO-IKPAITLHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine serum BuChE by Ellman's assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 535.22, ALogP 6.71, HBA 6, HBD 1, PSA 59.28, QED 0.22
Compound (SMILES): C=C(CN(C)C)C(=O)c1ccccc1.Cl
InChIKey: SLQVHPCGONHBGQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.26, ALogP 1.99, HBA 2, HBD 0, PSA 20.31, QED 0.53
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIKey: YDLWLYDTYNHXBM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.71, ALogP 4.78, HBA 6, HBD 1, PSA 48.63, QED 0.51
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)SS1)C(N)=O
InChIKey: OWUWTNRTKGNXIY-GINGGRPQSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst2 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1004.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1CCSSCC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NPEOLRRQBJZIFT-QSEPGMEZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst2 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1060.31
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LSNCPDOPCVHFBM-GFDUUSBCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst2 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1177.38
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2c[nH]c(C(=O)O)c2)CCSSCC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OVOKPOUPCJMKAF-AOASHZSCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst2 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1205.43
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-OCZUONHDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human somatostatin receptor type 3 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-YXXMKNPKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-MRUYGLOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 1079.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PJRZZHKHLDKTKL-XQLDPLCWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1079.32
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-JLBWMKLDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-VLIXYCBKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-HPDSAWRDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HMHZOCNPBRZNJI-NAPJYLFMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1121.35
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ICTKRFHZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-ACPZUUFISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ICTKRFHZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-ACPZUUFISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-UAYIBRAQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1CSS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OIRQKWLKQYCEFH-KABUIKOUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-UAYIBRAQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@H]1SSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: RAQDTMADXPAPBO-KABUIKOUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1107.33
Compound (SMILES): CC(=O)N[C@@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-DABNOFJPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-HNPUDBNDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1SS[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XVEYJZIBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@H]1SS[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: SYPLAWQFECYGQV-XILZHTRWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1093.3
Compound (SMILES): CC(=O)N[C@@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-XQYXZNFASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1135.38
Compound (SMILES): CC(=O)N[C@H]1CCSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: HZNDTCHPXXGRFB-LRVFNMPTSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst3 receptor expressed in CCL39 cells
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1135.38
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): Oc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(CC2CC2)CC[C@@]34C1
InChIKey: JZJBSYXZSHJNQX-ULQLWLPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 341.45, ALogP 2.59, HBA 4, HBD 2, PSA 52.93, QED 0.87
Compound (SMILES): COc1ccc2c3c1OC[C@H]1CC[C@]4(O)[C@H](C2)N(C)CC[C@@]34C1
InChIKey: WCHVRHWSNGPAMH-SRRFXAJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 315.41, ALogP 2.12, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): BrCCBr
InChIKey: PAAZPARNPHGIKF-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 187.86, ALogP 1.78, HBA 0, HBD 0, PSA 0, QED 0.55
Compound (SMILES): O=C(O)C(Br)Br
InChIKey: SIEILFNCEFEENQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 217.84, ALogP 1.19, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2cccc(O)c2)n1
InChIKey: NBYZOAUVROLNCA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Dose Response Cell-based Assay for Inhibitors of Wee1 Degradation. (Class of assay: confirmatory) [Related pubchem assays: 1410, 1321 ]
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.59
Compound (SMILES): COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
InChIKey: WYOSCUWDVFHQFY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: GNLQCAGQAYEHAM-HVCNVCAESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induced cAMP production in human SH-SY5Y cells pretreated for 24 hrs with excess ligand after 15 mins
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 593.69, ALogP -0.28, HBA 7, HBD 8, PSA 221.53, QED 0.12
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3[nH]cnc23)cc1
InChIKey: DDSBPUYZPWNNGH-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PC2
Assay: Inhibition of N-terminal 6His-sumo-tagged recombinant human IP6K3 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 443.39, ALogP 4.5, HBA 7, HBD 3, PSA 121.66, QED 0.28
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 324.41, ALogP 4.28, HBA 6, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: FZWMHWVGNYURLN-AAEALURTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHOK1 cells assessed as induction of beta-galactosidase-tagged beta-arrestin2 recruitment incubated for 90 mins by PathHunter enzyme complementation assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 3354.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: VGMSMMKQRJOPQL-MCEBTLFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induced cAMP production in human SH-SY5Y cells pretreated for 24 hrs with excess ligand after 15 mins
Measurement: IC50 = 132.4 nM (pChEMBL 6.880000114440918)
Descriptors: MW 683.81, ALogP 1.33, HBA 7, HBD 8, PSA 221.53, QED 0.08
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](On2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: GIMMLOSBIAMYRJ-AREVGRJGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow technique
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 627.59, ALogP -1.63, HBA 16, HBD 2, PSA 243.63, QED 0.21
Compound (SMILES): COC(=O)[C@H]1O[C@@H](On2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: DDVHSMTXNFZEQH-LHLGERLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow technique
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.45, ALogP -3.74, HBA 13, HBD 5, PSA 225.42, QED 0.24
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): O=C(CSc1nccc(=O)[nH]1)NCc1ccco1
InChIKey: IDUHEQNQNUGOKG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.29, ALogP 0.77, HBA 5, HBD 2, PSA 87.99, QED 0.62
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): Nc1nnc(SCC(=O)Nc2cccc(Oc3ccccc3)c2)[nH]1
InChIKey: LBAGQSBDKJBUGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.4, ALogP 2.91, HBA 6, HBD 3, PSA 105.92, QED 0.6
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3ccncc3)C[C@@H](c3ccccc3)O2)cc1)NO
InChIKey: YHZHZWCKPHXEEJ-DILYWTOHSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 549.69, ALogP 6.2, HBA 7, HBD 3, PSA 109.78, QED 0.1
Compound (SMILES): C[C@H]1C2Cc3cc4nc[nH]c(=O)c4cc3[C@@]1(C)CCN2CC1CC1
InChIKey: LRRPHMNOMKANOC-SFIUWABCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.44, ALogP 2.86, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): C[C@H]1C2Cc3ccc4c(=O)[nH]cnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: TUTNDJCURTYMCS-DPZUSKQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 323.44, ALogP 2.86, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): C[C@H]1C2Cc3ccc4c(N)ncnc4c3[C@@]1(C)CCN2CC1CC1
InChIKey: ZYYCSXTURJNMLS-DPZUSKQMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 322.46, ALogP 3.15, HBA 4, HBD 1, PSA 55.04, QED 0.92