lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LRGIPQJRKVRNOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.87, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CN1C(=O)/C(=C(/O)Nc2ccccc2)c2ccccc2C1=O
InChIKey: QKBNOICRNGAAPD-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 294.31, ALogP 2.64, HBA 4, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CCc1ccc(-c2cc(C#CC(C)N(O)C(=O)CCl)nn2-c2ccc(OC)cc2)cc1
InChIKey: UYDJSLZWWLNFIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) in intact rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 36800 nM (pChEMBL 4.429999828338623)
Descriptors: MW 437.93, ALogP 4.31, HBA 5, HBD 1, PSA 67.59, QED 0.27
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: VFJNRIMZXJQZIA-NOZRDPDXSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 552.67, ALogP 5.39, HBA 7, HBD 2, PSA 126.9, QED 0.35
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](CC(=O)NC2CCCCC2)CC(C)C)nc1C(=O)O
InChIKey: PNMVPOFSIZYXEJ-HYBUGGRVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.67, ALogP 5.07, HBA 6, HBD 3, PSA 126.46, QED 0.31
Compound (SMILES): CCCCN1C(=O)C2CC2(c2ccc(N)cc2)C1=O
InChIKey: FXKAFJRRPFOCON-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental cytochrome P450 19A1 androstenedione
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 258.32, ALogP 1.7, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf1 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: YCRCGPMIFXVQLZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 698.82, ALogP 4.1, HBA 12, HBD 2, PSA 171.17, QED 0.18
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(N2CCOCC2)nc1OCCNS(=O)(=O)c1cccs1
InChIKey: JGEXEIBPRHWMSL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 662.77, ALogP 3.04, HBA 13, HBD 2, PSA 171.17, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(S)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HTNBCWLAXCOARB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 631.7, ALogP 5.01, HBA 13, HBD 2, PSA 164.34, QED 0.15
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: KZSPAFPPOAOZPK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 615.63, ALogP 4.43, HBA 13, HBD 2, PSA 184.57, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: SIPPOBLYWAIKGU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 561.62, ALogP 4.16, HBA 10, HBD 2, PSA 145.65, QED 0.26
Compound (SMILES): C=CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: ZFRVETWZLIDWRO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 2085 nM (pChEMBL 5.679999828338623)
Descriptors: MW 547.64, ALogP 5.4, HBA 9, HBD 1, PSA 125.42, QED 0.26
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC
InChIKey: GHOOLNQEESNSKW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 36307.81 nM (pChEMBL 4.440000057220459)
Descriptors: MW 507.66, ALogP 5.17, HBA 7, HBD 3, PSA 88.63, QED 0.25
Compound (SMILES): C#CCOc1nc(-c2ncccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: SHMVBNRYGITUQO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETB receptor
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 545.62, ALogP 4.84, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): Nc1nc(-c2ccccc2)cs1
InChIKey: PYSJLPAOBIGQPK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1
InChIKey: HLBRHTFSMMEHPK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.39, ALogP 3.61, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): NC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CCN(C(=O)c3ccccc3)C2)CC1
InChIKey: JMIKNHGMALLEMU-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against human NK2 receptors from HSKR-1 cells using [125I]-Iodohistidyl NKA
Measurement: IC50 = 7.02 nM (pChEMBL 8.149999618530273)
Descriptors: MW 550.53, ALogP 5.69, HBA 3, HBD 1, PSA 66.64, QED 0.41
Compound (SMILES): Nc1nc(O)c2ncn(COCCCCP(=O)(O)O)c2n1
InChIKey: LQGNKADADORFAP-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.24, ALogP 0.05, HBA 8, HBD 4, PSA 156.61, QED 0.41
Compound (SMILES): CCCCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: KFGFAIRWDMAAQY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against human coagulation factor II
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.66, ALogP 5.7, HBA 5, HBD 3, PSA 104.01, QED 0.21
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)C2CCN2C(=O)[C@@H](CO)NC(=O)OCc2ccccc2)C1O
InChIKey: GIXXCPBLBWRNFX-LCMLCXGQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 462.51, ALogP -1.33, HBA 7, HBD 6, PSA 181.31, QED 0.21
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2)nc1C(=O)O
InChIKey: YMRUHNQVVUOZLT-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 531.61, ALogP 4.81, HBA 6, HBD 4, PSA 138.49, QED 0.23
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCCCc3cccnc3)c1)c1ccc(F)cc21
InChIKey: MIIIWVNAZRSKJI-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.59, ALogP 6.52, HBA 4, HBD 1, PSA 64.35, QED 0.26
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NS(=O)(=O)N2CCCCCC2)nc1C(=O)O
InChIKey: CYQSEDKCFQASLU-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.69, ALogP 3.69, HBA 6, HBD 4, PSA 157.63, QED 0.28
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: JMEVASSKPVTRFP-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.5, ALogP 6.48, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](OC/C=C/C#Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WIKKPMKTBWBPIA-ZBOADBICSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 752.86, ALogP 3.24, HBA 8, HBD 6, PSA 157.58, QED 0.11
Compound (SMILES): C[Si](C)(C)C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C[Si](C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: DFKMXORVPGPUQG-HPZIPZBZSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 745.03
Compound (SMILES): C#C/C=C/CO[C@@H](C(=O)N[C@H]1c2ccccc2C[C@H]1O)[C@H](O)[C@@H](O)[C@@H](OC/C=C/C#C)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: WNWBCHYHSCSEOL-MBHGIZPISA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falciparum
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 600.67, ALogP 0.41, HBA 8, HBD 6, PSA 157.58, QED 0.18
Compound (SMILES): CC(=O)SCC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: MVSLAIDPVNAJAA-IPAOXHAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.42, ALogP 2.15, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: LEIBQLDKRFRHEP-IRZMIGAXSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 709.69, ALogP -2.05, HBA 9, HBD 8, PSA 275.66, QED 0.14
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(-c2ccccc2N2CCC(O)CC2)cc1
InChIKey: OOXMIJAEJWFLEK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor X
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 561.47, ALogP 6.52, HBA 5, HBD 3, PSA 94.56, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: JZBDUKNRWKGIPH-HSZRJFAPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibition of human sst2 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 5.94, HBA 2, HBD 4, PSA 85.6, QED 0.25
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1CC(=O)O
InChIKey: ASULUOCEEQRDPS-LOSJGSFVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.66, ALogP 4.49, HBA 5, HBD 4, PSA 140.56, QED 0.3
Compound (SMILES): Cc1oc([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)nc1C(=O)NCC(=O)O
InChIKey: OGSBKIGGYCBWRC-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 580.69, ALogP 3.68, HBA 6, HBD 5, PSA 169.66, QED 0.23
Compound (SMILES): Cc1[nH]c([C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NCc2ccccc2)nc1C(=O)O
InChIKey: YFDMMJVKZAFGBS-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 530.63, ALogP 4.21, HBA 4, HBD 6, PSA 152, QED 0.17
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1cccc(OCCC/C=C\c3cccnc3)c1)c1ccc(F)cc21
InChIKey: WSFCJPZVQFMTRY-UQCOIBPSSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.6, ALogP 6.99, HBA 4, HBD 1, PSA 64.35, QED 0.24
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@H](C)C1
InChIKey: SGYVOQJXUAPLMV-QFQXNSOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 435.61, ALogP 5.21, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN(C)CCN1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21
InChIKey: YUZYROBUIAUGNA-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.69, ALogP 6.09, HBA 5, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): CN(O)C(=O)/C=C/c1cccc2ccccc12
InChIKey: AQTNKWXWVAWKHS-MDZDMXLPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 227.26, ALogP 2.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: FCTSOYFQOMNNFT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.58, ALogP 6.65, HBA 3, HBD 1, PSA 49.41, QED 0.38
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: KDVHTJCEYBGKFO-QJTYEHDSSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against AmpC (class C) beta-lactamase
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 277.3, ALogP -1.19, HBA 5, HBD 2, PSA 111.98, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCC[C@]1(O)C=CC(=O)[C@H]1C(=O)OC
InChIKey: KWZRXBBTMLZDDX-GMAHTHKFSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.57, ALogP 5.52, HBA 4, HBD 1, PSA 63.6, QED 0.22
Compound (SMILES): Cc1ccc(N(O)C(=O)/C=C/c2ccc3ccccc3c2)cc1
InChIKey: MXCQZPFMNOZXSH-UKTHLTGXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 303.36, ALogP 4.58, HBA 2, HBD 1, PSA 40.54, QED 0.44
Compound (SMILES): CC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: ONOCQFIXOZOPIL-KQFSYOIOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 271.38, ALogP 1.8, HBA 3, HBD 2, PSA 57.61, QED 0.77
Compound (SMILES): Nc1ncc(OCc2c(Cl)cccc2Cl)c(N)n1
InChIKey: CUPZKSSPYUFLOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCCCCCNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IFOJZLPAQJIDJH-BJPVBTOCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against binding of Src protein tyrosine kinase SH2 domain to biotinylated EPQY*EEIPI Peptide by ELISA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 781.8, ALogP -0.27, HBA 10, HBD 8, PSA 284.89, QED 0.16
Compound (SMILES): CC(O)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CCCN(C(=N)N)C1O
InChIKey: FZFPHLPTMPLMFJ-SOFKNUFDSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: The compound was tested in vitro for its inhibitory activity against human Plasmin enzyme, activity expressed as IC50
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.52, ALogP -1.04, HBA 7, HBD 7, PSA 190.1, QED 0.19
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1F
InChIKey: GGBLQEBIIHNPPN-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 415.37, ALogP 3.5, HBA 6, HBD 0, PSA 74.08, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)nc1
InChIKey: MKZLSIUZMYAZOT-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.8, ALogP 4.01, HBA 5, HBD 0, PSA 64.85, QED 0.66
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): COc1ccc(-n2nc(C#CCN(O)C(N)=O)cc2-c2ccc(C)cc2)cc1
InChIKey: ORCVGIFRMHFWMR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase (5-LO) using broken rat barophilic leukemia cells (RBL-1)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.42, ALogP 2.98, HBA 5, HBD 2, PSA 93.61, QED 0.42
Compound (SMILES): COC(=O)[C@]1(Cc2ccccc2)C[C@@H]2[C@@H](NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)C34CC5CC(CC(C5)C3)C4)CCCN2C1=O
InChIKey: KEWVEEBPTQHXKF-FYQBMYHFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 650.82, ALogP 4.69, HBA 5, HBD 3, PSA 120.6, QED 0.23
Compound (SMILES): C=CCN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)C2C(=O)OC
InChIKey: OLKZDWYIZCZYLB-GYXIZQIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 329.4, ALogP 2.42, HBA 5, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: QGQSORGTKDCUOS-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 536.68, ALogP 4.35, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N(C)C2CCCCC2)nc1C(=O)O
InChIKey: JUYJVWUMDGZHSF-RPWUZVMVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 550.7, ALogP 4.7, HBA 5, HBD 4, PSA 132.35, QED 0.29
Compound (SMILES): CCN(CC)CC#CCN1C(=O)CC2(C1=O)c1ccccc1CCc1ccccc12
InChIKey: XGDYJGHYOOFXOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.52, ALogP 3.18, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CC(C)N(CC#CCN1C(=O)CC2(C1=O)c1ccccc1-c1ccccc12)C(C)C
InChIKey: VSHXTWPZEFJXNV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB (quinuclidinyl benzylate) from muscarinic M2 receptor of rat heart homogenates.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.52, ALogP 3.83, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)SCc3ccccc34)c3ccccc32)cc1
InChIKey: REGUBJAOYCGJDZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 470.66, ALogP 7.33, HBA 3, HBD 0, PSA 8.17, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)c(Cl)c1
InChIKey: ZUIMAMHUQKPCBR-QHHAFSJGSA-N
Target: Nuclear receptor subfamily 0 group B member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15466
Assay: Displacement of [5,5'-3H2]AHPN from human recombinant GST-SHP by liquid scintillation counting relative to 3-Cl-AHPC
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.93, ALogP 6.28, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CC(=O)SCCC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: OTDMGYOSNTZOEM-SRVKXCTJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 299.39, ALogP 1.9, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity towards human peroxisome proliferator activated receptor delta (PPAR delta)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3c(c2)nc(-c2ccccn2)n3C2CCCCC2)cc1OC
InChIKey: CLLIKRHLEHADNX-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibitory concentration against hepatitis C virus polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 484.6, ALogP 5.59, HBA 6, HBD 1, PSA 78.27, QED 0.35
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCN1CCC(c2ccccc2)CC1
InChIKey: MYVDNIYWXALGML-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM of [3H](+)-DTG as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 481.64, ALogP 5.53, HBA 3, HBD 1, PSA 52.65, QED 0.32
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: UYMDVPDHNUCPSH-BKMJKUGQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.61, ALogP 5.59, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): C=C(C)CN1CC[C@@H](N(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)[C@@H](C)C1
InChIKey: LDLWBLOQKIBSDP-WXVAWEFUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 449.64, ALogP 5.6, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)N2CCc3ccccc32)nc1C(=O)O
InChIKey: FHXIXSZXNFMTLA-BJKOFHAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 557.65, ALogP 4.76, HBA 6, HBD 3, PSA 129.7, QED 0.27
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)nc1C(=O)O
InChIKey: ZRIPMTVWOKRYSJ-DLBZAZTESA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 621.56, ALogP 5.5, HBA 6, HBD 4, PSA 138.49, QED 0.1
Compound (SMILES): CN(O)C(=O)/C=C/c1cc2ccccc2c2ccccc12
InChIKey: NKRFCIWHWNMHCB-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 277.32, ALogP 3.85, HBA 2, HBD 1, PSA 40.54, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIKey: ZOGFTOXCTNBHOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 4426 nM (pChEMBL 5.349999904632568)
Descriptors: MW 443.53, ALogP 2.28, HBA 8, HBD 3, PSA 142.45, QED 0.41
Compound (SMILES): CN(C)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: QQTVXFTWSMSOBI-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: In vitro inhibitory activity against canine prostaglandin G/H synthase 2.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.42, ALogP 3.42, HBA 6, HBD 0, PSA 68.09, QED 0.66
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2ccccc2)[C@@H]2CCN(CC=C(C)C)C[C@@H]2C)cc1
InChIKey: GJTOJAHUUWXEKP-WNCULLNHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Affinity of [H]DADLE to the delta opioid receptor from rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.64, ALogP 5.98, HBA 3, HBD 0, PSA 26.79, QED 0.48
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2cccc(F)c2)nc1C(=O)O
InChIKey: CEZABYWXBHMBEC-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2ccccc2F)nc1C(=O)O
InChIKey: BWSWTVFTHVTXER-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 549.6, ALogP 4.95, HBA 6, HBD 4, PSA 138.49, QED 0.22
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)Nc2cccnc2)nc1C(=O)O
InChIKey: QOGCUMGBYJLRDW-FCHUYYIVSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.6, ALogP 4.2, HBA 7, HBD 4, PSA 151.38, QED 0.24
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63207
Assay: Inhibition of rat F10a
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): O=C(NO)c1cc2ccccc2cc1O
InChIKey: BVXHPRFAVBFDIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 203.2, ALogP 1.66, HBA 3, HBD 3, PSA 69.56, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3sccc32)cc1
InChIKey: OEFAJMDMCVQKRS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 433.58, ALogP 5.35, HBA 4, HBD 1, PSA 52.65, QED 0.6
Compound (SMILES): O=C(O)CS(=O)(=O)c1ccc2ccccc2c1
InChIKey: MKHDCRVCMRBIRI-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.28, ALogP 1.7, HBA 3, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C
InChIKey: SKJSIVQEPKBFTJ-HUWILPJBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.62, ALogP 4.45, HBA 8, HBD 0, PSA 105.2, QED 0.31
Compound (SMILES): CCCCOc1ccc(OCC(=O)N(C)O)cc1
InChIKey: QJXRKNPTYVKBQZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 253.3, ALogP 2.09, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)NO)cc1
InChIKey: PBEZWGMLOHXFDA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.3, ALogP 2.14, HBA 4, HBD 2, PSA 67.79, QED 0.44
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)N(C)O)cc1
InChIKey: ZLTDKEUJOSFLPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 267.32, ALogP 2.48, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: OEUOOFPMSZOWIR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using radioligand binding assay.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 456.63, ALogP 5.89, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): CN(O)C(=O)/C=C/c1cc2ccccc2cc1[N+](=O)[O-]
InChIKey: UQBYFNSGUZGFPI-VOTSOKGWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 272.26, ALogP 2.61, HBA 4, HBD 1, PSA 83.68, QED 0.4
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NS(=O)(=O)c4ccccc4)nc3n2)CC1
InChIKey: YLYQCDIBBXQWFP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Ability to prevent phosphorylation of human fibroblast growth factor receptor 1
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 586.55, ALogP 4.85, HBA 8, HBD 2, PSA 103.35, QED 0.27
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)n2C1CCCCC1
InChIKey: DIHHAPXAXYGMEH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV BK NS5B deltaC55 RNA dependent RNA polymerase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 320.39, ALogP 4.91, HBA 3, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: HLQVBNCZKIUIKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from rat
Measurement: IC50 = 4527 nM (pChEMBL 5.340000152587891)
Descriptors: MW 473.56, ALogP 2.28, HBA 9, HBD 3, PSA 151.68, QED 0.36
Compound (SMILES): CN1C(O)=C(C(=O)Nc2ccc(Cl)cc2)c2cc(Cl)ccc2S1(=O)=O
InChIKey: INOBCEASFHTIOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE2 production('+' indicates 90-110% inhibition)
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 399.25, ALogP 3.49, HBA 4, HBD 2, PSA 86.71, QED 0.81
Compound (SMILES): C/C=C1/C(=O)N2C(C(=O)[O-])=C3CCCCC3[C@@H]12.[Na+]
InChIKey: YHNUIRDTHGTRAL-YKKFRYHISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: The compound was tested for its inhibitory activity towards Class C beta-lactamase from Enterobacter cloacae 908R at 0.8 umol concentration
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 233.27, ALogP 1.69, HBA 2, HBD 1, PSA 57.61, QED 0.55
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against coagulation factor X.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCCN2C(=O)[C@](Cc3ccccc3)(C(N)=O)C[C@H]12
InChIKey: COAJVURUXJGOLB-GSDPCRBASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding of [3H]propionyl-CCK-8 to Cholecystokinin type B receptor from rat cerebral cortex.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 573.69, ALogP 3.2, HBA 5, HBD 4, PSA 146.62, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of protein kinase C beta 1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CC(C)NCC(O)C1=COc2ccccc2O1
InChIKey: MVFCPJQIUSUSJO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity of compound against Beta-2 adrenergic receptor in isolated guinea pig trachea
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 235.28, ALogP 1.66, HBA 4, HBD 2, PSA 50.72, QED 0.83
Compound (SMILES): C=CCOc1ccc2cc(C(=O)NO)ccc2c1
InChIKey: FENAEIHFSYBEND-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 243.26, ALogP 2.52, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1cc(NC(=O)c2ccccc2-c2ccccc2)ccc1C(=O)N1CCCCc2sccc21
InChIKey: AQDLQNVRLVJCSR-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibitory activity against human recombinant arginine vasopressin V2 receptor using [3H]AVP as radioligand in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.61, ALogP 6.66, HBA 4, HBD 1, PSA 58.64, QED 0.35
Compound (SMILES): CN1CCN(C2=C(C=O)n3c(C=O)ccc3Sc3ccccc32)CC1
InChIKey: AMECFCFFHHGFQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 353.45, ALogP 2.54, HBA 6, HBD 0, PSA 45.55, QED 0.79
Compound (SMILES): C/C(=C\c1ccc2ccccc2c1)C(=O)NO
InChIKey: NPYWWIHEHONKOF-CSKARUKUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 227.26, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(F)cc1
InChIKey: UTLQBDHMJVWHLU-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 321.35, ALogP 4.37, HBA 2, HBD 1, PSA 40.54, QED 0.34
Compound (SMILES): CN(O)C(=O)/C(=C/c1ccc2ccccc2c1)c1ccc(Cl)cc1
InChIKey: XCVXIPNEEZDDJO-CPNJWEJPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.81, ALogP 4.88, HBA 2, HBD 1, PSA 40.54, QED 0.32