lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1CCn2ncc(Cl)c2C1
InChIKey: SHBKBFYVWDZZMP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: High binding affinity towards human dopamine receptor 2 (short) expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.79, ALogP 2.97, HBA 3, HBD 0, PSA 21.06, QED 0.81
Compound (SMILES): CCCNC1CCn2ncc(C(=O)OC)c2C1
InChIKey: YTVZWXSONDLPSZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 237.3, ALogP 0.98, HBA 5, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C(=O)OC)c2C1
InChIKey: PBNAEPBSIPQZEL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 279.38, ALogP 2.11, HBA 5, HBD 0, PSA 47.36, QED 0.75
Compound (SMILES): CCCN(CCC)C1CCn2ncc(CO)c2C1
InChIKey: RVLMLEAKRSXVHD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 251.37, ALogP 1.81, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CCCN(CCC)C1CCn2ncc(C=O)c2C1
InChIKey: GFJQMJYOLGYPBB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human dopamine receptor 3 expressed in Chinese hamster ovary cells using [3H]spiperone (0.5 nM) as radioligand
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 249.36, ALogP 2.13, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 455.96, ALogP 3.85, HBA 6, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MAOZUYDDGGFCKF-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 3.36 nM (pChEMBL 8.470000267028809)
Descriptors: MW 439.9, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.77
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Binding affinity for rat mineralocorticoid receptor
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O
InChIKey: IJQVCFYGSGMSPC-RSXGOPAZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.49, ALogP 3.84, HBA 6, HBD 3, PSA 116.53, QED 0.49
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]PGD-2 from human Prostanoid DP receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibitory activity against IKK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Binding affinity to Serratia marcescens chitinase B
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K from humanized rabbit enzyme
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Potency against Cathepsin L in HepG2 cells by whole cell enzyme occupancy assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MDXMZUQFVFTPDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against humanized rabbit cathepsin K
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki < 0.25 nM (pChEMBL 9.60200023651123)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIKey: WUXTURZHMMFRPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration against inhibition of Dexamethasone induced glucocorticoid receptor transactivation of mouse mammary tumor virus luciferase gene in HeLa cells
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.38, ALogP 3.8, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HeLa cells assessed as induction of MMTV promoter activity by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibitory concentration against Met cytoplasmic sequence; Reported as mean (variability <15%)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
InChIKey: HSQPJHLNSQHIOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 1545 nM (pChEMBL 5.809999942779541)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: QUUSSZWUXRDTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Effective concentration for cAMP production in HeLa cells expressing human 5-HT6 receptors
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Affinity towards cloned Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): c1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: LHAAPZJTEBPKBJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): COc1cc2ccccc2cc1-n1ccnc1
InChIKey: HDJQGQGNKJFUSV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition Assay: V79 MZh11B1 and V79 MZh 11B2 cells (8˙10^5 cells per well) were grown to confluency on 24-well cell culture plates with 1.9 cm^2 culture area per well (Nunc, Roskilde, Denmark). Before the test, the DMEM culture medium present was removed, and 450 μl of fresh DMEM with inhibitor was added for at least three concentrations to each well to determine the IC50. After preincubation (60 min, 37 °C.), the reaction was started by adding 50 μl of DMEM with 2.5 μl of solution of the substrate 11-deoxycorticosterone (20 μM, containing 1.25 nCi of [4-14C]11-deoxycorticosterone in ethanol). Thereafter, the plate was stored at 37 °C. and 5% CO2 in a CO2 incubator. The V79 MZh 11B1 cells were incubated for 120 min, and the V79 MZh 11B2 cells were incubated for 40 min. Controls without inhibitor were treated in the same way. The enzyme reactions were quenched by extracting the supernatant with 500 μl of EtOAc. The samples were centrifuged (10,000 g, 2 min), the solvent was removed and evaporated. The residue was taken up in 10 μl of chloroform and analyzed by HPTLC (see below).
Measurement: IC50 = 5015 nM (pChEMBL 5.300000190734863)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIKey: OIHHELVXIPDXIK-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 2.32, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MVEXLQMDJOVCFZ-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJFAJGZOLWWKBV-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIKey: SOAPFIVAYXWGKD-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.2, HBA 4, HBD 0, PSA 75, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LMOLTVREAPCOOR-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(O)cc2)cc1
InChIKey: NGUFATXOGLRQTH-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VQAPSMWGGKSMKB-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
InChIKey: SPIXUCBYSFERMW-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: QUSHLFKUHGFZFA-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.41, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: MLUHCMRZZNXKAQ-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZYQKSSGGSWACEA-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.32, ALogP 2.6, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: JTZACODMRDSWHQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity against ovine COX2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIKey: WJSBSGFLLJDNNO-UHFFFAOYSA-N
Target: 5-lipoxygenase (SINGLE PROTEIN), Solanum tuberosum
UniProt: O49150
Assay: Inhibitory activity against potato 5LOX
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: HGRPPZKIXIZLRX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 385.48, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: AGUZAIMBKPZTGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.35, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)nc2)CC1
InChIKey: DOVTZHSQYCZIIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
InChIKey: YILNPRPYCRADTF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(F)n2)CC1
InChIKey: VQBXPTGVNAAIHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1
InChIKey: HZYGVALVFFNNGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XOZFOKIHXFIGLO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@H](C(=O)N[C@H](C=O)[C@@H](C)O)NC1=O
InChIKey: KBXJEGQBFLLJFL-ILNSAXFWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards somatostatin receptor type 5
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1031.27
Compound (SMILES): O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: FGJYYZXNIMNFLL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards Dopamine receptor D 4.4 using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.4, ALogP 4.01, HBA 4, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2ccccc2)c1
InChIKey: BXGWKSJDQKSXDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 449.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 291.33, ALogP 1.98, HBA 3, HBD 3, PSA 101.29, QED 0.81
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccccc1
InChIKey: CTILPMYYGZYYLB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 2.61, HBA 4, HBD 2, PSA 79.27, QED 0.83
Compound (SMILES): N#CCn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: AWLCGHPEKZDBDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition against Cytochrome P450 3A4 prepared from baculovirus-infected insect cells using 7-benzyloxy- 4-trifluoromethylcoumarin
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.79, ALogP 4.1, HBA 5, HBD 2, PSA 86.25, QED 0.66
Compound (SMILES): NC(=O)Cn1c(=O)c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc21
InChIKey: GQCGJUPPZILNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition against Cytochrome P450 3A4 prepared from baculovirus-infected insect cells using 7-benzyloxy- 4-trifluoromethylcoumarin
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 440.81, ALogP 3.07, HBA 5, HBD 3, PSA 105.55, QED 0.57
Compound (SMILES): O=c1c(CCO)c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2n1Cc1nn[nH]n1
InChIKey: SAUCOGITCIJPAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition against Cytochrome P450 3A4 prepared from baculovirus-infected insect cells using 7-benzyloxy- 4-trifluoromethylcoumarin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 465.82, ALogP 3.14, HBA 7, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(/S)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PVSWUJNBHHDSMN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.53, ALogP 0.92, HBA 5, HBD 4, PSA 144.71, QED 0.32
Compound (SMILES): COc1ccc2[nH]c(C)c(C3=CCNCC3)c2c1
InChIKey: ZQZWLJUKYOXRPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 242.32, ALogP 2.86, HBA 2, HBD 2, PSA 37.05, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1
InChIKey: UYJZZVDLGDDTCL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 295.34, ALogP 2.18, HBA 3, HBD 2, PSA 65.2, QED 0.73
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1CCN(C)C
InChIKey: KSYMELKKLOFABL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H] lysergic acid diethylamide from rat 5-HT6 receptor transfected in HEK293 cells after 60 mins by scintillation counter
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 236.75, ALogP 3.23, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): Cc1[nH]c2ccc(Cl)cc2c1C1=CCNCC1
InChIKey: BPPGPYJBCVXILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibitory activity against 5-hydroxytryptamine 1A receptor in rat
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 246.74, ALogP 3.51, HBA 1, HBD 2, PSA 27.82, QED 0.79
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: KYIRAKNWGLQGKF-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 228.1
Compound (SMILES): NCC[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: ISAYLDPRTPLQPU-NKWVEPMBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 215.06
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-SFYZADRCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 214.07
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](C)B(O)O
InChIKey: SHQGMGKBRGBIGM-WDSKDSINSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibitory concentration against human dipeptidylpeptidase 9 using FP-TAMRA incubated for 30 min
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 188.04
Compound (SMILES): C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1
InChIKey: IAUMSVMHUGIVJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat 5HT1A receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.37, ALogP 4.21, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): C[C@@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: WDFZXMUIFGGBQF-RITPCOANSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human placental DPP4 at pH 8
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 186.02
Compound (SMILES): CCOC(=O)c1cnc2nc(C)ccc2c1O
InChIKey: KPXWNJGVBKCXKB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 232.24, ALogP 1.82, HBA 5, HBD 1, PSA 72.31, QED 0.8
Compound (SMILES): C[C@]1(C(=O)NCC23CC4CC(CC(C4)C2)C3)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: DHBIWVAWNUNKJG-WPKHNGPTSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Effective concentration in recombinant human LXRbeta ligand binding domain in homogeneous time-resolved fluorescence assay 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.63, ALogP 5.74, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)[C@@]1(C)CCC[C@]3(C)c4cc(O)ccc4CC[C@@H]13)C2(C)C
InChIKey: AWFKUZKMHLKRBA-LRZFQQLUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in transactivation assay using a chimeric LXR construct in HEK293 cells for LXRalpha receptor
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 409.61, ALogP 5.59, HBA 2, HBD 2, PSA 49.33, QED 0.67
Compound (SMILES): C[C@]1(C(=O)NC2C3CC4CC(C3)CC2C4)CCC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: GBNHOQWDXVLAFY-SRYDNDORSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in transactivation assay using a chimeric LXR construct in HEK293 cells for LXRalpha receptor
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.6, ALogP 5.34, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CCOC(=O)C12CC3CC(CC(NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)(C3)C1)C2
InChIKey: DYTISOKVYHWYCW-ZOQHKRPUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Effective concentration in transactivation assay using a chimeric LXR construct in HEK293 cells for LXRalpha receptor
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 479.66, ALogP 5.42, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(C)(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: LGOMWSIGEIXWPD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 405.5, ALogP 4.51, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: IOIGVVYTXMGUFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.42, ALogP 3.32, HBA 6, HBD 1, PSA 88.69, QED 0.67
Compound (SMILES): C[C@H]1CCC[C@@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
InChIKey: FPQFYIAXQDXNOR-PMRAARRBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.38, ALogP 3.37, HBA 5, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: BUBRUGRTGCDHOJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: QTKLDIPKJJAYHB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.47, ALogP 4.26, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): Cc1ccc(-c2c[nH]nn2)cc1
InChIKey: ZPCIKQLLQORQCV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory concentration against matrix metalloprotease 9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): c1ccc(-c2cnn[nH]2)cc1
InChIKey: LUEYUHCBBXWTQT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 145.16, ALogP 1.47, HBA 2, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): Cc1ccccc1-c1c[nH]nn1
InChIKey: UCFUJBVZSWTHEG-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): COc1ccccc1-c1c[nH]nn1
InChIKey: DXFUGJOFNXTOGO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.48, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
InChIKey: AHJKRLASYNVKDZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.05, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.62
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: GTZFBQFSZBMRCX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.44, ALogP 3.71, HBA 6, HBD 1, PSA 88.69, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCCCC5)cc4)n3)cc2)C1
InChIKey: AKMFGWWEWTVUTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 417.51, ALogP 4.97, HBA 5, HBD 1, PSA 79.46, QED 0.61
Compound (SMILES): CCCCCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: VRAGHPQXFBYHBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.53, ALogP 5.04, HBA 5, HBD 1, PSA 79.46, QED 0.46
Compound (SMILES): Oc1cccc(-c2c[nH]nn2)c1
InChIKey: FAYFDHFGXKGPQA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP 1.18, HBA 3, HBD 2, PSA 61.8, QED 0.66
Compound (SMILES): Nc1cccc(-c2c[nH]nn2)c1
InChIKey: WSRYWQPIUCQKLN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory constant against human methionine aminopeptidase 2
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 160.18, ALogP 1.05, HBA 3, HBD 2, PSA 67.59, QED 0.61
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CC5)cc4)n3)cc2)C1
InChIKey: TXPQNUNBAQRPEW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.43, ALogP 3.8, HBA 5, HBD 1, PSA 79.46, QED 0.71
Compound (SMILES): Brc1cccc(-c2c[nH]nn2)c1
InChIKey: BKJXSQXZIOTRTP-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCC(C)(C)c1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: ZQHLJZUCUJZZRV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.5, ALogP 4.61, HBA 5, HBD 1, PSA 79.46, QED 0.62
Compound (SMILES): Cc1cccc(-c2c[nH]nn2)c1
InChIKey: XQHCBHNLRWLGQS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 159.19, ALogP 1.78, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: SHQNRSGKLNMHOS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.47, ALogP 4.12, HBA 5, HBD 1, PSA 79.46, QED 0.65
Compound (SMILES): O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc(C5CCC5)cc4)n3)cc2)C1
InChIKey: DMOOKXPSMLPOGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 389.46, ALogP 4.19, HBA 5, HBD 1, PSA 79.46, QED 0.68
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(-c3ccc(CN4CC(C(=O)O)C4)cc3)o2)cc1
InChIKey: CCKXTEGCXIXMQR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(-c3ccc(CN4CC(C(=O)O)C4)cc3)n2)cc1
InChIKey: OXYHNSKNRIYKDI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.47, ALogP 4.22, HBA 5, HBD 1, PSA 79.46, QED 0.7
Compound (SMILES): CCCc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)cc3)no2)cc1
InChIKey: KVWDBAIEXNLWNP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Concentration required for displacement of [33P]-labeled S1P from human sphingosine 1-phosphate receptor 5 expressed in CHO cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.44, ALogP 3.87, HBA 5, HBD 1, PSA 79.46, QED 0.67