lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N/C(=N/CCc1ccc(I)cc1)SCCCc1cnc[nH]1
InChIKey: UBHYDQAARZKHEZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.32, ALogP 3.24, HBA 3, HBD 2, PSA 67.06, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)C(F)(F)F)s1
InChIKey: WIKJTMAEMSPOBF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 313.34, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: RYMGUUFPMNAKMP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: QTWYMQIZRRTWFB-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
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): CCN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCCC1
InChIKey: ISXTVMLLUKKPCR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
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(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: ZCFQGAKEQPCWDE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at NET
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): CCN(CCc1ccccc1OC(F)(F)F)CCN1CCCC1
InChIKey: CBSIZHJYORKATA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CN(CCc1ccccc1OC(F)(F)F)CCN1CCCCC1
InChIKey: YUFDTETVOKSVLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 330.39, ALogP 3.55, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: UZLFJOXUSYBNKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of radioligand from human cloned 5HT1E receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.61, ALogP 4.25, HBA 5, HBD 1, PSA 71.53, QED 0.55
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 PAR1 in human platelets assessed as inhibition of thrombin-induced platelet aggregation
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 = 1956 nM (pChEMBL 5.710000038146973)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HeLa cells
Measurement: IC50 = 2634 nM (pChEMBL 5.579999923706055)
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: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at dopamine D2 receptor
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]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: Activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
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), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 531.12, ALogP 4.77, HBA 4, HBD 1, PSA 55.89, QED 0.48
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: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.55, ALogP 4.9, HBA 4, HBD 1, PSA 55.89, QED 0.51
Compound (SMILES): CN(CCCCCCCOc1ccc(-c2cc3ccccc3o2)cc1)Cc1ccccc1
InChIKey: NLIRDIJPNPPVES-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.59, ALogP 7.56, HBA 3, HBD 0, PSA 25.61, QED 0.22
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: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.7, ALogP 8.79, HBA 4, HBD 0, PSA 42.68, QED 0.11
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: Binding affinity at human GnRH receptor by competition binding assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 456.64, ALogP 5.44, HBA 4, HBD 2, PSA 63.84, QED 0.42
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 IDO1 in human IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production using L-tryptophan substrate incubated for 24 hrs
Measurement: IC50 = 14690 nM (pChEMBL 4.829999923706055)
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 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 peptide as substrate by fluorescence based analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 101 nM (pChEMBL 7)
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(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 468.5, ALogP 4.42, HBA 6, HBD 1, PSA 48.63, QED 0.65
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
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): 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst4 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst4 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst4 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF28 from human sst4 receptor expressed in chinese hamster CCL39 cells by autoradiography
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human somatostatin receptor type 5 using [125I][Leu8,D-Trp22,Tyr25]SRIF-28 as radioligand.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst4 receptor expressed in CCL39 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]-[Leu8, DTrp22, Tyr25]SRIF-28 from human cloned sst5 receptor expressed in CHOK1 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1135.38
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(NCc2ccco2)n1
InChIKey: IRTWPKFNFCJFGX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.38, ALogP 3.97, HBA 6, HBD 1, PSA 55.36, QED 0.62
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
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): COc1cc(O)c2c(=O)c3c(OC)c(O)ccc3oc2c1
InChIKey: WYOSCUWDVFHQFY-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 288.25, ALogP 2.37, HBA 6, HBD 2, PSA 89.13, QED 0.7
Compound (SMILES): Cc1ccn2c(-c3csc(NCc4ccco4)n3)c(C)nc2c1
InChIKey: HZSGAYAXILDRBE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: Displacement of [125I]GLP1 from human GLP1R expressed in CHOK1 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 3354.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
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): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
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: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.4, ALogP 2.91, HBA 6, HBD 3, PSA 105.92, QED 0.6
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: Antagonist activity at human kappa opioid receptor expressed in CHO cells assessed as inhibition of U50,488-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 322.46, ALogP 3.15, HBA 4, HBD 1, PSA 55.04, QED 0.92
Compound (SMILES): N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
InChIKey: CRQQGFGUEAVUIL-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 265.91, ALogP 4.04, HBA 2, HBD 0, PSA 47.58, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ROTHBSFMHAHRTG-VLGXOXMCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 4 receptor expressed in HEK293 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 893.99, ALogP 0.42, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GYSXBVDDLKSITE-GJOOVXBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human melanocortin 3 receptor expressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 910.07, ALogP 2.42, HBA 10, HBD 10, PSA 309.42, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: JCWSTHXQYUMWKE-LQWITFIISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 944.05, ALogP 1.57, HBA 11, HBD 11, PSA 338.1, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: PRPVNAJQUHNHLC-YNOSRJHOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-[Nle4, D-Phe7]alpha-MSH from human melanocortin 5 receptor expressed in HEK293 cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 905.01, ALogP 1.09, HBA 11, HBD 10, PSA 322.31, QED 0.03
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnn(-c2ccccn2)n1
InChIKey: JHFDXAJGBOJJNL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 3.43, HBA 6, HBD 0, PSA 73.56, QED 0.44
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: FLBOXTBSDMMGNU-UJLGHMMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Antagonist activity at kappa opioid receptor in electrically-induced ddY mouse vas deferens assessed as effect on U50,488H-induced inhibition of electrically-stimulated contraction at 10 uM
Measurement: Kd = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.6, ALogP 4.38, HBA 5, HBD 2, PSA 57.86, QED 0.59
Compound (SMILES): Fc1ccc(-c2noc(C3CCN(c4cnc5ccc(Cl)cc5c4)CC3)n2)c(Cl)c1
InChIKey: KZPYBMNBUZPMKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of radiolabeled dofetilide from human ERG
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.31, ALogP 6.11, HBA 5, HBD 0, PSA 55.05, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: TVNHLWWJVGGFQS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: HPDGNTVEPAKSPV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)c1
InChIKey: BYKMCJLDXBMWTO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1cccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)c1
InChIKey: LCEBFBMOFAYCLM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: WWGBHDIHIVGYLZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-RHKK(Ac)-ACC as substrate by fluorometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.5, ALogP 3.87, HBA 7, HBD 4, PSA 142.79, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: VJBPYGRYDDJVLX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 418.45, ALogP 3.09, HBA 7, HBD 4, PSA 142.79, QED 0.29
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: LPYYNHVPYNFJMU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 346.39, ALogP 2.11, HBA 6, HBD 4, PSA 130.48, QED 0.24
Compound (SMILES): Nc1ccc(-c2cc(C(=O)NCCCCC(=O)NO)no2)cc1
InChIKey: YOFQNKRIMRMZGL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 35.1 nM (pChEMBL 7.460000038146973)
Descriptors: MW 318.33, ALogP 1.33, HBA 6, HBD 4, PSA 130.48, QED 0.26
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1
InChIKey: PWRZVDIYPZAGFT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 388.42, ALogP 2.49, HBA 6, HBD 4, PSA 133.56, QED 0.28
Compound (SMILES): CC1(C)CC(=O)c2sc(N3CCOCC3)nc2C1
InChIKey: DZXMARZBAUMWLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-mediated AKT Ser473 phosphorylation in PTEN negative human PC3 cells
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 266.37, ALogP 2.13, HBA 5, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1
InChIKey: MQJXZZFGKUKOGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 406.51, ALogP 4.11, HBA 6, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccccc1
InChIKey: MNQJVITWJHOBFE-TWGQIWQCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using CO2 as substrate incubated for 6 hrs prior to substrate addition measured for 10 to 100 secs by stopped flow technique
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 192.17, ALogP 1.4, HBA 3, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)o1
InChIKey: CGICYRAQKLZTEP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nc(C(=O)CCCCCCc2ccccc2)no1
InChIKey: KSTLTXZRYWRDSB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.36, ALogP 3.23, HBA 6, HBD 0, PSA 82.29, QED 0.4
Compound (SMILES): COC(=O)c1nnc(C(=O)CCCCCCc2ccccc2)s1
InChIKey: IUTALICWYAFAFI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.43, ALogP 3.7, HBA 6, HBD 0, PSA 69.15, QED 0.4
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccccc4)c(O)ccc3c2)c1
InChIKey: ZYOIQICRHUXCRL-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.37, ALogP 5.59, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C1CCCC(O)=C1C1C2=C(CCCC2=O)Oc2ccccc21
InChIKey: IEJXFBPSOACJDV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.35, ALogP 3.73, HBA 4, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): O=C(CCCCOCc1cc(-c2ccccc2)on1)NO
InChIKey: KRACSDQCCUJHLD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.32, ALogP 2.53, HBA 5, HBD 2, PSA 84.59, QED 0.44
Compound (SMILES): O=C(CCCCNC(=O)c1cc(-c2ccccc2)on1)NO
InChIKey: MCBLTIJBXHJWBL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 17 hrs
Measurement: IC50 = 61.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.32, ALogP 1.75, HBA 5, HBD 3, PSA 104.46, QED 0.41
Compound (SMILES): COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1
InChIKey: FVRYPYDPKSZGNS-UHFFFAOYSA-N
Target: Bone morphogenetic protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: P21275
Assay: Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter gene assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): N#Cc1cccc(-c2ccc(C(=O)CCCCCCc3ccccc3)nn2)n1
InChIKey: WMUUOSQFOITRKM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 370.46, ALogP 4.79, HBA 5, HBD 0, PSA 79.53, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
InChIKey: FAOGJKJCGFIFLI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 352.4, ALogP 4.62, HBA 5, HBD 0, PSA 52.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: PFYSAGMLZNMZOH-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human recombinant DNA ligase 1 by radioactive gel-based ligation assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 475.39, ALogP 1.62, HBA 5, HBD 2, PSA 123.4, QED 0.6
Compound (SMILES): Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1
InChIKey: HPRRSGUVFUNSCJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1
InChIKey: JUKNQYMAQLBMLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 300.34, ALogP 1.58, HBA 5, HBD 1, PSA 90.87, QED 0.79
Compound (SMILES): Cc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: ZNRYVLKGZXYUQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase Assay
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 314.37, ALogP 1.89, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: LSCBKQOZIVXZJF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 330.37, ALogP 1.59, HBA 6, HBD 1, PSA 100.1, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3ccc(F)cc3)nn2)cc1
InChIKey: IJWQBNAFHFXHGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by fluorescence assay
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 318.33, ALogP 1.72, HBA 5, HBD 1, PSA 90.87, QED 0.8
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase subunit beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y478
Assay: Inhibition of AMPK (unknown origin)
Measurement: IC50 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2cc(O)ccc21
InChIKey: RGNXWPVNPFAADO-MKMNVTDBSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): Cc1ccn(-c2cccc(C(F)(F)F)c2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: HXUZQEYFKAZBPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl by TR-FRET assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.37, ALogP 4.36, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIKey: MLHUEVZLHPFKKC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated MET autophosphorylation in human PC3 cells preincubated for 1 hr followed by stimulation with human HGF measured after 10 mins by electrochemiluminescence immunoassay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.38, ALogP 4.34, HBA 7, HBD 0, PSA 74.43, QED 0.38
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCc2ccccc21
InChIKey: FPQZFCVFBLEELM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 purified from HEK293 cells by Western blot
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.31, ALogP 3.7, HBA 3, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCn2c(-c3ccccc3)cnc2C1
InChIKey: AZTSYZUNKYTXOA-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 purified from HEK293 cells by Western blot
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.4, ALogP 4.01, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1ccn(-c2ccc(-c3ncco3)cc2)c(=O)c1-c1ccc2nc(N)ncc2c1
InChIKey: IGFSMGCBFTXTJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl by TR-FRET assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.42, ALogP 3.99, HBA 7, HBD 1, PSA 99.83, QED 0.5