lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIKey: RLMLFADXHJLPSQ-QKCBWMAHSA-N
Target: Inositol phosphorylceramide synthase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: O13332
Assay: Inhibition of Candida albicans inositol phosphorylceramide synthase
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 1101.44
Compound (SMILES): CCCOc1c(OC)cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIKey: NZWPFJNQOZFEDT-QZTJIDSGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of the binding of [3H]C18-Platelet activating factor to human platelet membrane preparation
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.58, ALogP 4.51, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3[nH]nc(C(N)=O)c3CC4)c2)CC1
InChIKey: LEBAFGAECYWBLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 2.46, HBA 8, HBD 3, PSA 125.29, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCF)CC4)c2)CC1
InChIKey: VPWDLLHGBJTELF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.52, ALogP 2.9, HBA 9, HBD 2, PSA 114.43, QED 0.45
Compound (SMILES): CCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: GQHQUZYTXNFEHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.53, ALogP 2.95, HBA 9, HBD 2, PSA 114.43, QED 0.51
Compound (SMILES): COCCn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: ALDLYIYZAMAOJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.55, ALogP 2.58, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCCl)CC4)c2)CC1
InChIKey: OCPMRHZHACWECI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.97, ALogP 3.17, HBA 9, HBD 2, PSA 114.43, QED 0.43
Compound (SMILES): C=Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IWNBRVJHAXKTLL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 514.51, ALogP 3.03, HBA 9, HBD 2, PSA 114.43, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](c2cn(OC)c3ccccc3c2=O)NC1=O
InChIKey: IEVZGTIIJVLPRE-YVHAWAGASA-N
Target: Histone deacetylase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q9GUA8
Assay: Inhibitory activity against histone deacetylase enzyme derived from partially purified extracts of Eimeria tenella protozoa using [3H]11 as radioligand
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 637.78, ALogP 2.56, HBA 8, HBD 3, PSA 155.91, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)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)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QYXZBPAHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Ability to displace [125 I]labelled Tyr11-somatostatin from human hsst-3 receptor expressed on CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1637.91
Compound (SMILES): Cl.O=C1Nc2ccc(-c3cccnc3)cc2C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: FIGCSMLMEFLPMM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 32609 nM (pChEMBL 4.489999771118164)
Descriptors: MW 472.14, ALogP 5.47, HBA 3, HBD 2, PSA 62.22, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=Cc1cc(Br)c(O)c(Br)c1)C(=O)N2
InChIKey: XGIIRMLBZISRPR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Further kinetic evaluation of compounds supplied by Sanofi against AuroraA within a BIAcore3000 instrument
Measurement: Kd = 89.35 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.09, ALogP 4.2, HBA 4, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): Cl.Nc1nc(-c2ccc3c(c2)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N3)cs1
InChIKey: UBABNUZHWFXYNS-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 493.18, ALogP 5.12, HBA 5, HBD 3, PSA 88.24, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(NC=C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 16343.2 nM (pChEMBL 4.789999961853027)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc(-n2cncn2)cc1
InChIKey: KMHXVUCYJPXSIV-DHDCSXOGSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 303.32, ALogP 2.67, HBA 5, HBD 2, PSA 71.84, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/Nc1ccc2[nH]c(=O)[nH]c2c1
InChIKey: WPAUHINVDSQAEQ-FLIBITNWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 292.3, ALogP 2.26, HBA 3, HBD 4, PSA 89.78, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1
InChIKey: UGKCASUMDGHTLI-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.46, HBA 4, HBD 3, PSA 87.3, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(N/C=C2\C(=O)Nc3ccccc32)c1
InChIKey: KCVNXJLUFNZAMY-LCYFTJDESA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 cyclin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.35, ALogP 1.74, HBA 4, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCN)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIKey: ZNQRTKUBYISFTI-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.39, ALogP 0.12, HBA 10, HBD 3, PSA 156.92, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: JZMFBTBVTPAGEQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of human AKT3
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 425.49, ALogP 1.58, HBA 10, HBD 3, PSA 137.14, QED 0.52
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIKey: KKMDOYLDYOJWIA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT-mediated GSK3-beta phosphorylation in human BT474 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 411.47, ALogP 1.34, HBA 10, HBD 3, PSA 137.14, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: OPJOIUDMJCRLNO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 558.63, ALogP 6.07, HBA 7, HBD 1, PSA 82.61, QED 0.28
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: FCJBLTLQBCHRIE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of full length human PLK3 expressed in baculovirus-infected Trichoplusia ni cells by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 525.07, ALogP 5.7, HBA 7, HBD 1, PSA 82.61, QED 0.32
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl
InChIKey: GILNGUYOGYOZMP-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human Nek2
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.05, ALogP 5.45, HBA 7, HBD 1, PSA 82.61, QED 0.36
Compound (SMILES): Cc1nn(C)c2cc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)ccc12.Cl
InChIKey: DQBBVXOEACBXDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(S(N)(=O)=O)c4)n3)cc2nn1C.Cl.Cl
InChIKey: NJQSZNSQWNSIHJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.5, ALogP 2.83, HBA 8, HBD 2, PSA 119.03, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1
InChIKey: QROPNDQWOQPCBZ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 19890 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.41, ALogP 4.27, HBA 6, HBD 3, PSA 134.71, QED 0.28
Compound (SMILES): Cl.Nc1ccc(O)c2ccccc12
InChIKey: FDBQTRARWCKEJY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.46
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)Oc3[nH]nc(CC(=O)OC)c32)cc1
InChIKey: MAXRLMQGJHWTLO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 338.37, ALogP 1.91, HBA 6, HBD 2, PSA 114.02, QED 0.82
Compound (SMILES): O=C(O)c1nnsc1Sc1ccc(Cl)cc1
InChIKey: NDYKFFAREALEPX-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in mouse Agxt1-/- hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 24 hrs by sulfonated-DCIP dye-based assay
Measurement: EC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.74, ALogP 3.04, HBA 5, HBD 1, PSA 63.08, QED 0.93
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: PJCGGXOMTFXJTG-WLWAFDKFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of human Protein kinase C beta 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1074.95
Compound (SMILES): O=C1CC[C@H](/C=C/[C@@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1.O=C1CC[C@H](/C=C/[C@H](O)Cc2ccccc2)N1CCCCCCc1nnn[nH]1
InChIKey: ZOIDOZKRMVVNCW-FKJJNYDTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 766.99
Compound (SMILES): CCN(C)C1CCCc2ccncc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: RPZYOWNZYQHSLJ-SPIKMXEPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Affinity towards human beta-1 adrenergic receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 190.29, ALogP 2.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): C(=C/[C@@H]1CCC[C@@H](/C=C/c2ccccc2)N1)\c1ccccc1.C(=C/[C@H]1CCC[C@H](/C=C/c2ccccc2)N1)\c1ccccc1
InChIKey: MJFCRRFNDXLSGT-LKULMXBUSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of 5 nM [3H]DTBZ binding to Vesicular Monoamine Transporter (VAMT2) of rat vesicle membranes 
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 578.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.OC1CCCc2nc3ccccc3c(NCc3cccs3)c21
InChIKey: BYPDEGAWEGLJQT-WLHGVMLRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin reuptake in rat whole brains without cerebellum
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 4.28, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C(O)/C=C/C(=O)O.O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: RLQFKEYRALXXEJ-WLHGVMLRSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition against histamine-metabolizing enzyme Histamine N-methyl-transferase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O.CCCn1c(=O)c2c(nc(/C=C\c3ccc(OC)c(OC)c3)n2C)n(CCC)c1=O
InChIKey: NLLQBRZWSKFXMQ-SRZMQVAYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity for Adenosine A1 receptor using N-[3H] cyclohexyladenosine in guinea pig forebrain membranes under usual light
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 824.98
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: LBPVKFWRTHKYLO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 688.74, ALogP -1.63, HBA 12, HBD 6, PSA 278.06, QED 0.08
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: WYZMKLAFAMYGTM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 744.85, ALogP -2.19, HBA 12, HBD 6, PSA 278.06, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BZLJJVJVFFCGLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 716.79, ALogP -2.28, HBA 12, HBD 6, PSA 278.06, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: BGHWPWCMFKPHGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 656.74, ALogP -2.23, HBA 10, HBD 6, PSA 259.6, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: KYWKPGDNEGVLOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 628.69, ALogP -2.31, HBA 10, HBD 6, PSA 259.6, QED 0.11
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O)CC(=O)O.[Zn]
InChIKey: VCOYUZGASYVFFQ-WKTUUNTHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 745.8, ALogP -5.71, HBA 18, HBD 5, PSA 336.44, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1.[Zn]
InChIKey: IGIDVIAGTHWTOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 600.63, ALogP -1.67, HBA 10, HBD 6, PSA 259.6, QED 0.13
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: SGTVXKHLCMBDTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 616.64, ALogP -3.97, HBA 16, HBD 6, PSA 311.16, QED 0.1
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: MTUXCJUNLKRHCD-WKLZLTIDSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 644.7, ALogP -5.1, HBA 16, HBD 4, PSA 295.9, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)CC(=O)O)cc1.[Zn]
InChIKey: DYZFFGNNUSMIFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of cloned isozyme, human carbonic anhydrase IV
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 757.84, ALogP -2.84, HBA 12, HBD 7, PSA 300.14, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1.[Zn]
InChIKey: DPFBPAKSXKNUBK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 704.75, ALogP -3.93, HBA 18, HBD 6, PSA 329.62, QED 0.05
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)O.[Zn]
InChIKey: RDHDZTXFAJTNNM-WKTUUNTHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 732.8, ALogP -5.07, HBA 18, HBD 4, PSA 314.36, QED 0.1
Compound (SMILES): N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=P(O)(O)O
InChIKey: JFMWPOCYMYGEDM-XFULWGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 306.37, ALogP 3.47, HBA 5, HBD 1, PSA 83.18, QED 0.8
Compound (SMILES): COc1cccc(/C=N\c2cccnc2)c1O
InChIKey: XIUUAXYKHVDPKF-NVNXTCNLSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 228.25, ALogP 2.55, HBA 4, HBD 1, PSA 54.71, QED 0.82
Compound (SMILES): Cn1cc2c(n1)c(N)nc1c(OCc3ccccc3)cccc12
InChIKey: BTNNZWURLUOUIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human recombinant adenosine A1 receptor expressed in CHO cell membranes by scintillation counting
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.35, ALogP 3.28, HBA 5, HBD 1, PSA 65.96, QED 0.63
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
InChIKey: JBGPDTXUSIZENA-NDENLUEZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.33, ALogP 1.42, HBA 9, HBD 3, PSA 159.92, QED 0.35
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
InChIKey: JWUGNDFPWIALBB-ROTLSHHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 558.7, ALogP 3.15, HBA 9, HBD 3, PSA 163, QED 0.19
Compound (SMILES): CON=C(C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-RGEXLXHISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1cccs1
InChIKey: PMZACNGXOXJZRR-XMHGGMMESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.32, ALogP 2.45, HBA 7, HBD 2, PSA 121.01, QED 0.42
Compound (SMILES): N#Cc1ccc(OP(=O)(O)CNC(=O)C(=NO)c2cccs2)cc1F
InChIKey: JGBPKWNNDXMODR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.3, ALogP 2.28, HBA 7, HBD 3, PSA 132.01, QED 0.3
Compound (SMILES): CO/N=C(\C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-YFHOEESVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)O)c1cccs1
InChIKey: HQIBKNLWHUXEHS-JXMROGBWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta lactamase P99
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 278.23, ALogP 0.35, HBA 5, HBD 3, PSA 108.22, QED 0.41
Compound (SMILES): N#Cc1ccc(OP(=O)([O-])CNC(=O)/C(=N\OCCC[n+]2ccccc2)c2cccs2)cc1F
InChIKey: LMOIBBHNZRVWPC-QLYXXIJNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P24735
Assay: Inhibition of Pseudomonas aeruginosa beta lactamase AmpC
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 502.46, ALogP 2.56, HBA 8, HBD 1, PSA 127.72, QED 0.14
Compound (SMILES): CO/N=C(/C(=O)NCP(=O)(O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
InChIKey: YTERKPPCUDHTHK-XSFVSMFZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of Acinetobacter baumannii beta lactamase OXA-40
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 431.77, ALogP 3.1, HBA 7, HBD 2, PSA 121.01, QED 0.39
Compound (SMILES): O=c1c2cc([N+](=O)[O-])cnc2sn1-c1ccc(Oc2ccccc2)cc1
InChIKey: TZRHOHNOIZWCNF-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 365.37, ALogP 4.15, HBA 7, HBD 0, PSA 87.26, QED 0.4
Compound (SMILES): CCCCc1ccc(-n2sc3ncc(-c4ccccc4)cc3c2=O)cc1
InChIKey: CPXKVJSIEUVWNW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human p300 using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 360.48, ALogP 5.46, HBA 4, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)cc1
InChIKey: ZZYITALJJVTZJX-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of KAT3A (1319 to 1710) (unknown origin) using biotinylated histone H3 as substrate after 10 mins by TR-FRET analysis relative to control
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 276.75, ALogP 3.16, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(Cl)c(Cl)c1
InChIKey: CJIIXOMANBASTG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.19, ALogP 3.81, HBA 4, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): O=c1c2cccnc2sn1Cc1ccc(C(F)(F)F)cc1
InChIKey: UQVNCGIZTSUQOC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant human CBP using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 310.3, ALogP 3.53, HBA 4, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)nc3c4ccccc4[n+](Cc4ccc(OC)cc4)cc32)cc1
InChIKey: OSJMRPOAWOZTJC-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 expressed in HEK293 cells co-transfected with NF-kappaB/sAP gene assessed as inhibition of 250 ug/ml of gardiquimod-induced NF-kappaB activation by reporter gene assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 486.6, ALogP 6.26, HBA 4, HBD 0, PSA 40.16, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
InChIKey: FGAFDGWRFOJPRY-XGTKUTNFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(I)c2)CC[C@@]3(O)[C@H]1C5
InChIKey: UKTOBZMVJHBRHZ-RMTHQLOBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 532.38, ALogP 2.58, HBA 5, HBD 3, PSA 82.03, QED 0.52
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc([125I])c1
InChIKey: FGAFDGWRFOJPRY-UOUKKLLLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([125I])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: OWOWCHRXILVEKL-KHGDZWENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR-1 expressed in CHO cells after 90 mins
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 558.42, ALogP 3.14, HBA 5, HBD 3, PSA 82.03, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC1(C)C)C(N)=O
InChIKey: OFMQLVRLOGHAJI-FGHAYEPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Antagonist activity at rat MOR expressed in HEK293 cells coexpressing Glo-Sensor22F assessed as inhibition of forskolin-induced cAMP accumulation incubated for 15 mins by Microplate reader assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1104.33
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)NCC(=O)NO)s2)cc1
InChIKey: YZKJTNXYLZWHHJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 392.5, ALogP 2.27, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: VZNWQFCLBMVARX-SSEXGKCCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 588.75, ALogP 5.46, HBA 6, HBD 3, PSA 104.73, QED 0.12
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccc(C(=O)c4ccccc4)cc3)C(=O)NO)s2)cc1
InChIKey: ABUCHUKPMIVSQV-GDLZYMKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 586.74, ALogP 5.12, HBA 6, HBD 3, PSA 112.57, QED 0.1
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)NO)s2)cc1
InChIKey: RSAGFYGPXOAVNX-RUZDIDTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 521.66, ALogP 4.37, HBA 5, HBD 4, PSA 111.29, QED 0.15
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3csc4ccccc34)C(=O)NO)s2)cc1
InChIKey: YPLZYOZJLNQLST-XMMPIXPASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 538.72, ALogP 5.1, HBA 6, HBD 3, PSA 95.5, QED 0.16
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3CSC[C@H]3C(=O)NO)s2)cc1
InChIKey: KGOHHLONXFWMRE-SFHVURJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.61, ALogP 3.06, HBA 6, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): CCCCc1ccc(C#Cc2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)cc1
InChIKey: OTEWYJZEFZRZKI-XMMPIXPASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 by fluorometric assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.64, ALogP 4.11, HBA 5, HBD 2, PSA 86.71, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc8ccccc8c7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIKey: YACAVUFIAWVHTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K beta
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 683.73, ALogP 8.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccccc2)C2CC2)cc(OCCOC)c1
InChIKey: IREGTWXWZYXFIC-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 480.65, ALogP 4.18, HBA 5, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
InChIKey: MNXUKHSUKAGVLU-SXOMAYOGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 481.64, ALogP 3.57, HBA 6, HBD 1, PSA 72.92, QED 0.44
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)cc(OCCOC)c1
InChIKey: IRWKEOYYPLGNSR-SXOMAYOGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human plasma using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as Q-FRET substrate after 1 hr by fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 511.66, ALogP 2.87, HBA 7, HBD 1, PSA 82.03, QED 0.42
Compound (SMILES): CCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)cc1=O
InChIKey: AXBFXWNMQYOMAF-IZLXSDGUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 525.69, ALogP 3.36, HBA 7, HBD 1, PSA 82.03, QED 0.38
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c(C)c2C)C2CC2)cc(OCCOC)c1
InChIKey: QSXJAPNLGQJDOZ-PXJZQJOASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 539.72, ALogP 3.49, HBA 7, HBD 1, PSA 82.03, QED 0.39
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3ccccc23)C2CC2)cc(OCCOC)c1
InChIKey: GQLRKTKPJZISGL-OFSOJUDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 561.72, ALogP 4.03, HBA 7, HBD 1, PSA 82.03, QED 0.32
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cc(=O)n(C)c3cc(Cl)ccc23)C2CC2)cc(OCCOC)c1
InChIKey: SJXHOSOXNVFLKW-OFSOJUDTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 596.17, ALogP 4.68, HBA 7, HBD 1, PSA 82.03, QED 0.29
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: MKZFUCULUUTWOC-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.37, ALogP 3.58, HBA 4, HBD 1, PSA 54.34, QED 0.78
Compound (SMILES): COCCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: AMGBGCLXZDYDOH-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 506.47, ALogP 4.16, HBA 5, HBD 1, PSA 63.57, QED 0.52
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: YJNORDWQAVLCQD-PKTZIBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCCc1cc(Cl)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: KCBMYLVNMPXDOY-RPWUZVMVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 472.03, ALogP 3.5, HBA 5, HBD 1, PSA 63.57, QED 0.57
Compound (SMILES): COCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: VWRLHSUMSWLCDO-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 492.45, ALogP 3.77, HBA 5, HBD 1, PSA 63.57, QED 0.61
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SZTQWKJSSWHXLL-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 501.46, ALogP 4.42, HBA 5, HBD 1, PSA 78.13, QED 0.54
Compound (SMILES): Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CCC#N)cc(Cl)c2Cl)C2CC2)cc1=O
InChIKey: SBUZQQVTBNOWMS-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.43, ALogP 4.03, HBA 5, HBD 1, PSA 78.13, QED 0.64
Compound (SMILES): CC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: BMQOLTKSGXBCPY-YADHBBJMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 519.47, ALogP 3.26, HBA 5, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): COC(=O)NCCc1cc(Cl)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)C2CC2)c1
InChIKey: XYPPWOVMUJRBQJ-RTWAWAEBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 535.47, ALogP 3.47, HBA 6, HBD 2, PSA 92.67, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-XOLAQOMNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 80700 nM (pChEMBL 4.090000152587891)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-LESOUPQBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(COC[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PMUFMVJUFVVSOY-OFVGVGCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 89200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 732.83, ALogP 4.9, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CO[C@H]1O[C@H](Cn2cc(CO[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)O)nn2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: QBOUWKLUZOCWBP-UHNHUSECSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 746.86, ALogP 5.29, HBA 12, HBD 2, PSA 161.72, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)C(=O)O
InChIKey: XHOYZEPHJFVHSU-SHNSUYAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 808.93, ALogP 6.64, HBA 12, HBD 2, PSA 161.72, QED 0.09
Compound (SMILES): C[C@H](OCc1cn([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1)[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: MTXHUYPJFBWRHR-QERNEEIHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 822.96, ALogP 7.03, HBA 12, HBD 2, PSA 161.72, QED 0.08
Compound (SMILES): NC1CC1c1cc(F)cc(F)c1OCc1ccccc1
InChIKey: FEABGXGNJUOXAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in expressed in baculovirus infected BTI insect cells using tyramine as substrate incubated for 30 mins by fluorescence method
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 275.3, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.93
Compound (SMILES): NC1CC1c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: INASJSARAJHICW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Human recombinant MAO A and MAO B were expressed in Pichia pastoris and purified as published (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003) Inhibition assays and Ki values were measured using kynuramine (MAO A) and benzylamine (MAO B) as substrates at pH 7.5 according to published procedures (Binda C, et al., Proc. Natl. Acad. Sci. USA 100: 9750-9755, 2003). Mouse recombinant LSD2 was expressed in E. coli and purified as described (Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009). Human recombinant LSD1/CoREST were expressed in E. coli as separate proteins and co-purified following previously reported procedures (Forneris F, et al. Trends Biochem Sci 33:181-189, 2008). Enzymatic activities and inhibition assays with both demethylases were carried out at pH 7.5-8.0 using a methylated H3 peptide (Forneris F, et al., J. Biol. Chem. 282: 20070-20074 2007, Karytinos A, et al., J. Biol. Chem. 284:17775-17782, 2009).
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 282.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.35, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LBMXVPSFRAYJDL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.51, ALogP 2.75, HBA 5, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: BNIMVTLJBJEXOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.93, ALogP 3.39, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: LVTVPXIZHDLZMO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.54, ALogP 3.14, HBA 5, HBD 0, PSA 53.09, QED 0.64
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCN1CCN(c2ccccc2Cl)CC1
InChIKey: ODTONMYKXOZWKB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: YDXRRAQRFWEWFK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.99, ALogP 3.79, HBA 5, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PYDSDQAAKUFXEU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.57, ALogP 3.53, HBA 5, HBD 0, PSA 53.09, QED 0.47
Compound (SMILES): O=C1CC(c2ccccc2)CC(=O)N1CCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LCQWPVVMQXWHCZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 439.99, ALogP 4.18, HBA 4, HBD 0, PSA 43.86, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: XJQMGRBHCYQSND-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.01, ALogP 4.18, HBA 5, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1
InChIKey: PGGAKENNUWLOBA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.6, ALogP 3.92, HBA 5, HBD 0, PSA 53.09, QED 0.43