lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCc1ccc(S(N)(=O)=O)cc1
InChIKey: XXGOKBCTMIKJHF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 227.33, ALogP 2.07, HBA 2, HBD 1, PSA 60.16, QED 0.78
Compound (SMILES): COc1ccc(CN2CCc3nc4nc(N)nc(N)c4cc3C2)cc1
InChIKey: DFUWEQVEBOXBPG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 2, PSA 103.18, QED 0.75
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(C(=O)OCc1ccccc1)C3
InChIKey: KNMOJBKUTVKLMX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 350.38, ALogP 1.88, HBA 7, HBD 2, PSA 120.25, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3sccn3c2-c2ccccc2)cc1
InChIKey: PBVNPUDMDSWVMI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of the production of PGE-2 in arachidonic acid stimulated chinese hamster ovary (CHO) cells transfected with human cyclooxygenase-1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 4.13, HBA 5, HBD 0, PSA 51.44, QED 0.56
Compound (SMILES): CC1=C(CCN2CCOCC2)c2ccccc2/C1=C\c1cccc2ccccc12
InChIKey: XVYHROZUQPHJKX-DIBXZPPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity against Cannabinoid receptor 1 in Guinea pig ileum (GPI) using [3H]CP-55940 ligand
Measurement: Ki = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 381.52, ALogP 5.89, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOCc2ccccc2)c1Cl
InChIKey: NTVDNFZZUDOSTQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.29, ALogP 5.91, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCOCC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: HQIQSQWYWJFBGZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.69, ALogP 6.14, HBA 5, HBD 3, PSA 86.82, QED 0.21
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCCCC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: VJSCZAKJVGYFGE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 539.72, ALogP 7.3, HBA 4, HBD 3, PSA 77.59, QED 0.18
Compound (SMILES): C[C@@H]1CN(C/C=C/c2ccccc2)CC[C@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-FIHPSEJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): c1ccc2cc(-c3nnnn3-c3cnc4ccccc4c3)ccc2c1
InChIKey: DEUPJELKABROLV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 4.03, HBA 5, HBD 0, PSA 56.49, QED 0.49
Compound (SMILES): CC1CN(C[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)cc2)CCC1(C)c1cccc(O)c1
InChIKey: SMGWBMWVMICQEZ-NXYCWYFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membranes using radioligand [3H]DAMGO.
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 486.66, ALogP 5.06, HBA 4, HBD 3, PSA 72.8, QED 0.4
Compound (SMILES): O=S(=O)(Nc1ccncc1Oc1ccccc1)C(F)(F)F
InChIKey: CCVDPDRPPMKLTE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: The inhibitory activity against Prostaglandin G/H synthase 1 measured as TXB2 production after blood coagulation using human Whole blood assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.28, ALogP 3.14, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): Oc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: NZGQHKSLKRFZFL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 202.21, ALogP 2.89, HBA 3, HBD 2, PSA 49.69, QED 0.79
Compound (SMILES): CCCc1ccc(S(N)(=O)=O)cc1
InChIKey: CICCMHNIYTXWRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 199.28, ALogP 1.29, HBA 2, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): Clc1ccccc1/C=C(/c1ccccc1)c1ccccn1
InChIKey: ZSEAQFOBTFUQGG-VKAVYKQESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.78, ALogP 5.32, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): c1ccc(Cc2ccnc(Cc3ccccc3)c2)cc1
InChIKey: FXGBAEGZOCVPCU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of reuptake of DA into striatal nerve endings (synaptosomes)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 259.35, ALogP 4.26, HBA 1, HBD 0, PSA 12.89, QED 0.68
Compound (SMILES): Nc1nc(N)c2cc3c(nc2n1)CCN(Cc1ccc(Cl)cc1Cl)C3
InChIKey: HDEAPWLQMIYFKW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Escherichia coli (ec) Dihydrofolate reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.26, ALogP 3.05, HBA 6, HBD 2, PSA 93.95, QED 0.72
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3ncccn3)cc2)c1C
InChIKey: AZYAXQRVKZNKCU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 406.47, ALogP 4.22, HBA 6, HBD 1, PSA 97.98, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3cccnc3)cc2)c1C
InChIKey: DUTMOISDZUUDON-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 405.48, ALogP 4.82, HBA 5, HBD 1, PSA 85.09, QED 0.51
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NOC(C)(C)C)c1Cl
InChIKey: WWZFRSNOVPDPTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.28, ALogP 5.51, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): COC(=O)n1c(C(=O)NC2C(=O)N(CC(=O)N(c3ccccc3)C(C)C)c3ccccc3N(c3ccccc3)C2=O)cc2ccccc21
InChIKey: SNVSYPLFUFXAES-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Compound was tested in vitro for its ability to displace [125I]Bolton-Hunter CCK-8 from membrane preparation isolated from CHO-KI cells stably transfected with cDNA of human Cholecystokinin type A receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 643.7, ALogP 5.51, HBA 7, HBD 1, PSA 121.26, QED 0.23
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(OCC(=O)[O-])c2-c2ccc(CC(C)C)cc2)c1C.[Li+]
InChIKey: FBLYWBXYVRVGBE-UHFFFAOYSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.54, ALogP 4.42, HBA 6, HBD 2, PSA 118.73, QED 0.49
Compound (SMILES): CCNC(=O)Oc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: ZWKDHFCSASHQQI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.66, ALogP 6.42, HBA 4, HBD 4, PSA 86.38, QED 0.18
Compound (SMILES): Cc1ccc(Oc2ccccc2)c(O)c1
InChIKey: HUPPMDCSGSHZHI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of wild type Escherichia coli FabI assessed as inhibition of bacterial growth
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 200.24, ALogP 3.49, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): NCc1ccc(N)cc1
InChIKey: BFWYZZPDZZGSLJ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 122.17, ALogP 0.73, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(NCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: AZYQTHSUTIZXEB-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 2.42, HBA 5, HBD 3, PSA 114.42, QED 0.41
Compound (SMILES): Oc1ccccc1Cc1ccccc1O
InChIKey: MQCPOLNSJCWPGT-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG fluorescent peptide addition in presence of 20 uM ADP followed by further incubation for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.69, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): Oc1cc(Cl)ccc1Oc1ccccc1
InChIKey: ZVTLRRZWZYDDLD-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 220.66, ALogP 3.84, HBA 2, HBD 1, PSA 29.46, QED 0.83
Compound (SMILES): Oc1ccccc1Oc1ccccc1
InChIKey: KDTZBYPBMTXCSO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of wild type Escherichia coli FabI assessed as inhibition of bacterial growth
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 186.21, ALogP 3.18, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): N[C@H](CCS(=O)(=O)O)[C@@H](S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VWCXFZYAOLHQOH-CBBWQLFWSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 557.63, ALogP -1.83, HBA 10, HBD 8, PSA 250.49, QED 0.09
Compound (SMILES): COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)C3=C(C)[C@@](C)(O)C4(O)Oc5c(C)c(OC)c(C(=O)Oc6c(C)c(C)c(C(=O)O)c(OC)c6C)c(C)c5C[C@@]4(C)C3=O)c(C)c2OC)c(C)c(C)c1C(=O)O
InChIKey: DEUPNPRGHXXEHM-LVIBINNISA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 997.06, ALogP 7.83, HBA 16, HBD 4, PSA 257.18, QED 0.06
Compound (SMILES): O=C(CCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XZOSATCOBKLHCF-YPMSWROLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 705, ALogP 8.69, HBA 6, HBD 0, PSA 59.08, QED 0.19
Compound (SMILES): Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CCCN1CC[C@]24CCCC[C@H]2[C@H]1Cc1ccc(O)cc14)CC3
InChIKey: PNJOCKWLEAAKCR-QTIGFWLISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 526.77, ALogP 6.3, HBA 4, HBD 2, PSA 46.94, QED 0.49
Compound (SMILES): c1cc2c(cc1OCCCCCCCCCCOc1ccc3c(c1)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NDMWWBDABLNMKI-YMWIEQFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 761.19, ALogP 11.98, HBA 4, HBD 0, PSA 24.94, QED 0.15
Compound (SMILES): O=C(CCCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WFMQFEDXEBTDHZ-NTASORKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against Opioid receptor mu 1 in chinese Hamster Ovary (CHO) cells membranes was determined using [3H]-DAMGO radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 817.21, ALogP 11.82, HBA 6, HBD 0, PSA 59.08, QED 0.09
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(/C=C/C(=O)O)cccc2n1Cc1ccccc1
InChIKey: SJWCGAHRKDSEKC-ZHACJKMWSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 362.38, ALogP 2.76, HBA 4, HBD 2, PSA 102.39, QED 0.4
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1C
InChIKey: MEPWUVRGPZZAFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 350.46, ALogP 4.01, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)Nc4ccc(O)c(N5CCN(C)CC5)c4)cc3)c(C)c2)o1
InChIKey: NLGSHZDQUKRUEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Inhibition affinity against 5-HT-1D receptor in bovine caudate nucleus using radio binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.57, ALogP 4.73, HBA 7, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Br)c1Br
InChIKey: OMYZFHYKAPRFFQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 675.58, ALogP 7.47, HBA 3, HBD 2, PSA 49.69, QED 0.26
Compound (SMILES): COC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: IZZWHVDZJOINFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.18, ALogP 4.83, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: XZRBUFDWBARYKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 309.2, ALogP 4.41, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): Oc1c(Br)cc(Br)cc1Oc1c(Br)cc(Br)c(Br)c1O
InChIKey: OBMWDTFRQJRRIM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory effect on human platelet 12-lipoxygenase
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 596.69, ALogP 6.7, HBA 3, HBD 2, PSA 49.69, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2onc(C)c2C)c1-c1ccc(CC(C)C)cc1
InChIKey: WMSWZMPVHFODLW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 414.53, ALogP 4.97, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): Cc1cc(/C=C/c2cc(C)c(O)c(C)c2)on1
InChIKey: YEYACJDAWKVASX-SNAWJCMRSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 229.28, ALogP 3.48, HBA 3, HBD 1, PSA 46.26, QED 0.86
Compound (SMILES): COc1cccc2c1O[C@@H](CN1C3C=C(c4cccc5ccccc45)CC1CC3)CO2
InChIKey: ZIQRGFPFGAMDTI-HRTMPFAESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 413.52, ALogP 5.31, HBA 4, HBD 0, PSA 30.93, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: IWSSIMWXLDYURU-VMJJDUALSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 805.93, ALogP 1.55, HBA 8, HBD 9, PSA 264.99, QED 0.07
Compound (SMILES): CCOC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: PJIFNHKMESUGJK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.26, ALogP 4.34, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COC(=O)CNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: YMFGAYPNXNJNBI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 367.23, ALogP 3.95, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NNCc2ccccc2)c1Cl
InChIKey: RBGFKEUJCNZJPL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.31, ALogP 5.48, HBA 3, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2NC=O)c1C
InChIKey: FKVOCBWXIVWZAI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.53, ALogP 4.53, HBA 5, HBD 2, PSA 101.3, QED 0.51
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(N(CCC(=O)O)C(C)=O)cccc2n1Cc1ccccc1
InChIKey: JNFRMYNRTOMQRI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.48, ALogP 2.75, HBA 5, HBD 2, PSA 122.7, QED 0.4
Compound (SMILES): Oc1c(Br)cc(Oc2cc(Br)c(Br)c(Br)c2O)c(O)c1Br
InChIKey: PGYKXRPPOXDGTK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 612.69, ALogP 6.41, HBA 4, HBD 3, PSA 69.92, QED 0.34
Compound (SMILES): Nc1c(Oc2cc(Br)c(Br)c(Br)c2O)cc(Br)c(Br)c1Br
InChIKey: FTLDRYVWCIPFPB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: In vitro inhibitory activity against recombinant human aldose reductase (ALR2) was determined
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 674.6, ALogP 7.34, HBA 3, HBD 2, PSA 55.48, QED 0.26
Compound (SMILES): O=C(NCCOC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: AGFZKGRTVAVKSP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.41, ALogP 2.02, HBA 9, HBD 6, PSA 190.69, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2[N+](=O)[O-])c1C
InChIKey: JKGIOCXEAJIYNE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 373.39, ALogP 3.67, HBA 6, HBD 1, PSA 115.34, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccsc2)c1C
InChIKey: JNWRGPHBQUMQGS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.42, ALogP 3.82, HBA 5, HBD 1, PSA 72.2, QED 0.79
Compound (SMILES): Nc1cc2nc3ccccc3oc-2cc1=O
InChIKey: RDJXPXHQENRCNG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 212.21, ALogP 1.88, HBA 4, HBD 1, PSA 69.12, QED 0.46
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCc2ccccc2)c1Cl
InChIKey: KQUGWHSHDAHRQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.32, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): CNC(=O)Nc1cc(CC(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
InChIKey: WXGGHALEIFGNJC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 456.57, ALogP 4.71, HBA 5, HBD 3, PSA 113.33, QED 0.48
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc(OCCO)c2-c2ccc(CC(C)C)cc2)c1C
InChIKey: MREAACATPHJTCH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.55, ALogP 4.33, HBA 6, HBD 2, PSA 101.66, QED 0.51
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2N(C)C)c1C
InChIKey: DHAHVLSQWCHUOO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 371.46, ALogP 3.83, HBA 5, HBD 1, PSA 75.44, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1
InChIKey: STXYWCUVVCJPIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.55, ALogP 4.92, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: SNFVIMYTLXUEIE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.52, ALogP 4.54, HBA 5, HBD 2, PSA 98.22, QED 0.59
Compound (SMILES): O=C(OCC(Cc1ccc(O)cc1)NS(=O)(=O)c1ccccc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: PQWWKDOKHDWZBH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 607.59, ALogP 3.18, HBA 10, HBD 6, PSA 207.76, QED 0.11
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(N(C)C(C)C)cc2)c1C
InChIKey: JMOKQTVZMIQIBR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 399.52, ALogP 4.6, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccc2N)c1C
InChIKey: GDARDKVQKGHHRI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 343.41, ALogP 3.34, HBA 5, HBD 2, PSA 98.22, QED 0.71
Compound (SMILES): CN(C)CCCNc1ccc2ncn3c4ccccc4c(=O)c1c23
InChIKey: KWLWSGBEPRFXEU-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 320.4, ALogP 2.8, HBA 5, HBD 1, PSA 49.64, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2onc(C)c2C)c(-c2ccc(CC(C)C)cc2)c1
InChIKey: BQSXQTQIKFVINS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 414.53, ALogP 4.97, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): CC(CCc1ccc(O)cc1)OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: TXVBBLNFLUZGIT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 466.44, ALogP 3.62, HBA 8, HBD 5, PSA 161.59, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2cc(C(F)(F)F)no2)cc(C(C)(C)C)c1O
InChIKey: DCHZZAGSYLWIDD-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.41, ALogP 6.16, HBA 3, HBD 1, PSA 46.26, QED 0.69
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(NC(C)C)cc2)c1C
InChIKey: BKAUHGLDNGNVCA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.49, ALogP 4.58, HBA 5, HBD 2, PSA 84.23, QED 0.65
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(OCc3ccccc3)cc2)c1C
InChIKey: ZYLOLYHYEVOCLC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 434.52, ALogP 5.34, HBA 5, HBD 1, PSA 81.43, QED 0.42
Compound (SMILES): CCCc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: PTGBBGYJNDIZFK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 370.47, ALogP 4.71, HBA 4, HBD 1, PSA 72.2, QED 0.68
Compound (SMILES): COCCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: ZMMGBIJMLCNSOV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.28, ALogP 4.81, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)NCCOc2ccccc2)c1Cl
InChIKey: CBUNQTSLJBKXPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 415.32, ALogP 5.85, HBA 3, HBD 2, PSA 50.36, QED 0.48
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCNCC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: LKYROHSDJOKURS-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 540.71, ALogP 5.72, HBA 5, HBD 4, PSA 89.62, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(OC(=O)N4CCN(S(=O)(=O)C(C)C)CC4)cc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: HQUOSRZMWZZQID-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 646.85, ALogP 6.17, HBA 6, HBD 3, PSA 114.97, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)CN)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: PXNZUHVECWMTOA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.57, ALogP 3.85, HBA 6, HBD 3, PSA 127.32, QED 0.47
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NCC(=O)O)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: UPBVUQPHGQJPJX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.55, ALogP 4.45, HBA 6, HBD 3, PSA 121.53, QED 0.43
Compound (SMILES): Cc1cc(/C=C/c2cc(C)c(O)c(C(C)(C)C)c2)on1
InChIKey: UNFRDNMAKVCICR-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.36, ALogP 4.46, HBA 3, HBD 1, PSA 46.26, QED 0.88
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ncccc32)CC1
InChIKey: XUSZOVSAUPFWTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 328.8, ALogP 3.17, HBA 5, HBD 0, PSA 40.96, QED 0.74
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2cc3ccccc3[nH]2)c1C
InChIKey: DDHYLTHTVGYIBP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.43, ALogP 4.24, HBA 4, HBD 2, PSA 87.99, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIKey: NMMUPISIPKSYHD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of the ovine Prostaglandin G/H synthase 1 was determined by thin-layer chromatography assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.25, ALogP 4.42, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CCC(C)C)cc2)c1C
InChIKey: GFTLLUJPMHVZEC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.53, ALogP 5.35, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)(C)C)cc2)c1C
InChIKey: KQHAPBNZGYGMEI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.53, ALogP 5.35, HBA 4, HBD 1, PSA 72.2, QED 0.63
Compound (SMILES): NC(=O)C(=O)c1c(C2CC2)n(Cc2ccccc2)c2cccc(OCC(=O)O)c12
InChIKey: UWZIPJAIHVSDQU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human nonpancreatic secretory Phospholipase A2 through chromogenic assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 392.41, ALogP 2.7, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): COc1cc(OC)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)cc1Oc1cc(C)c(OC)c(C(=O)Oc2c(C)c(C)c(C(=O)Oc3c(C)c(C)c(C(=O)O)c(OC)c3C)c(OC)c2C)c1
InChIKey: JKVQLCDBORFMKI-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1131.19
Compound (SMILES): COc1ccc(Oc2ccc(OC)c(C(=O)Oc3c(C)c(C)c(C(=O)Oc4c(C)c(C)c(C(=O)O)c(OC)c4C)c(OC)c3C)c2)cc1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(OC)c1C
InChIKey: DVXQBCRUUBQFJH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: In vitro inhibition of rat secretory Phospholipase A2 (group II).
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 1087.14
Compound (SMILES): CCCNC(=O)Oc1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccc(O)cc3)c2c1
InChIKey: MFWLHYDVSXBTIV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.68, ALogP 6.81, HBA 4, HBD 4, PSA 86.38, QED 0.16
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2-c2ccc(CC(C)C)cc2)c1C
InChIKey: DTOHVNJSMVBCGT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.62, ALogP 6.21, HBA 5, HBD 2, PSA 101.3, QED 0.3
Compound (SMILES): CN1C(=O)CC(c2ccc(N)cc2)C1=O
InChIKey: QMQMEAAIWVAXHW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 204.23, ALogP 0.74, HBA 3, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CC1(c2ccc(N)cc2)CC(=O)NC1=O
InChIKey: MAUIJSRGENXQBY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 204.23, ALogP 0.57, HBA 3, HBD 2, PSA 72.19, QED 0.52
Compound (SMILES): CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O
InChIKey: WIGIZIANZCJQQY-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.63, ALogP 3.07, HBA 5, HBD 3, PSA 124.68, QED 0.54
Compound (SMILES): COc1cc(OC)nc(NS(=O)(=O)c2ccccc2-c2ccc(CC(C)C)cc2)n1
InChIKey: DMDOZLAWJSQBRQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 427.53, ALogP 4.16, HBA 6, HBD 1, PSA 90.41, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: IOFYRDUZVPKZHJ-OTHNWLNFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 848.96, ALogP 0.41, HBA 9, HBD 10, PSA 308.08, QED 0.06
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@H](C)CC
InChIKey: NBDSKAAWEUMTEM-VYTPXDELSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61614
Assay: Inhibition of [125I]ET1 binding to Endothelin A receptor of murine 3T3 cells
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 921.07, ALogP 3.26, HBA 8, HBD 10, PSA 280.78, QED 0.04
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-RNFDAIKLSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CCCS(=O)(=O)N1CCN(C(=O)Oc2ccc3[nH]c(-c4cc(C)cc(C)c4)c(CCNCCCCc4ccc(O)cc4)c3c2)CC1
InChIKey: RUGJUIFLNYTOBZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat Gonadotropin-releasing hormone receptor.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 646.85, ALogP 6.17, HBA 6, HBD 3, PSA 114.97, QED 0.15
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(-c3nn[nH]n3)cc2)c1C
InChIKey: GIPHHFOUPLKPNT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to CHO cells stably expressing human Endothelin A receptor.
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 396.43, ALogP 2.94, HBA 7, HBD 2, PSA 126.66, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-ORZSEXNPSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): CCC(OC)(c1cccc(OCc2ccc3c(-c4ccccc4)c4c(cc3c2)C(=O)OC4)c1)c1nccs1
InChIKey: AQKHHTAGALWDII-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro potency against human 5-Lipoxygenase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.64, ALogP 7.51, HBA 6, HBD 0, PSA 57.65, QED 0.2
Compound (SMILES): Cc1cc(/C=C/c2cc(C(C)C)c(O)c(C(C)C)c2)on1
InChIKey: VCSUZVJDKYTYIN-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.39, ALogP 5.11, HBA 3, HBD 1, PSA 46.26, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2cc(C)no2)cc(Br)c1O
InChIKey: HCJBTKFBNRQQDB-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.15, ALogP 3.63, HBA 4, HBD 1, PSA 55.49, QED 0.94
Compound (SMILES): Cc1cc(/C=C/c2cc(Br)c(O)c(Br)c2)on1
InChIKey: PQGDIVHGSPWZNB-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 359.02, ALogP 4.38, HBA 3, HBD 1, PSA 46.26, QED 0.87
Compound (SMILES): Cc1cc(/C=C/c2cc(Cl)c(O)c(Cl)c2)on1
InChIKey: KNMVBMAVTYGHKU-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.12, ALogP 4.17, HBA 3, HBD 1, PSA 46.26, QED 0.89
Compound (SMILES): Nc1ccc(C2CC(=O)NC2=O)cc1
InChIKey: AFLGSUFOCCZEEZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1 against testosterone at 1.5 uM (Km=0.13 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.2, ALogP 0.4, HBA 3, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccccn2)c1C
InChIKey: CJGOHKQDMMUKLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit Endothelin A receptor induced contractions in rabbit carotid artery rings (ETA) was determined in an in vitro functional assay.
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.38, ALogP 3.15, HBA 5, HBD 1, PSA 85.09, QED 0.79
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)N(C)C)cc2)c1C
InChIKey: LFHCHKHNRPXNCK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thoracic aorta smooth muscle Endothelin A receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.53, ALogP 3.01, HBA 6, HBD 1, PSA 109.58, QED 0.64
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UXBBHVLOFHSZJG-VCHBTMOCSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.53, ALogP -1.53, HBA 8, HBD 7, PSA 213.19, QED 0.13
Compound (SMILES): COc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1
InChIKey: OCMQSLHFQZYSMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 50.8, QED 0.92
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: UWQRPHYOWRTLLO-FBHFSLSBSA-N
Target: Glutamyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q07075
Assay: Binding affinity against recombinant Aminopeptidase A
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 456.54, ALogP -2.13, HBA 8, HBD 7, PSA 218.98, QED 0.12
Compound (SMILES): Cc1ccc(N2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIKey: LILUJJCOIBEHSU-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at Dopamine receptor D4 in CHO cells by radioligand displacement.
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 337.42, ALogP 2.65, HBA 4, HBD 1, PSA 44.81, QED 0.94