lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N(C)C(=O)/C=C/c2ccoc2)CC[C@@]3(O)[C@H]1C5
InChIKey: PPDFJRNKNGMZKI-SCKIEVSZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 436.51, ALogP 2.31, HBA 6, HBD 2, PSA 86.38, QED 0.72
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cn12
InChIKey: OBTFDJHQRGAUKQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 483.78, ALogP 6.06, HBA 5, HBD 0, PSA 80.75, QED 0.29
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cc(Cl)cn12
InChIKey: MCLGCWYPHSJXSM-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.76, ALogP 5.67, HBA 5, HBD 0, PSA 80.75, QED 0.33
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2c(Cl)cccn12
InChIKey: MWVJCYHKCAVIGS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 435.31, ALogP 5.02, HBA 5, HBD 0, PSA 80.75, QED 0.39
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c(N)c2)nc2c(Cl)cc(Cl)cn12
InChIKey: OEJBGIXBKZZTIO-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 453.8, ALogP 5.73, HBA 4, HBD 1, PSA 63.63, QED 0.46
Compound (SMILES): C#CC1=CCC(N(CCC)CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1
InChIKey: GOPCNWYYZCPBLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 438.62, ALogP 6.22, HBA 4, HBD 0, PSA 33.95, QED 0.28
Compound (SMILES): CC#CC1=CCC(N(CCC)CCCCn2cc(C)nn2)CC1
InChIKey: CDKQNHRWVCQEIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 314.48, ALogP 3.58, HBA 4, HBD 0, PSA 33.95, QED 0.54
Compound (SMILES): CCCNCCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QAAKBUYWNXINKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 310.44, ALogP 3.86, HBA 2, HBD 2, PSA 41.13, QED 0.69
Compound (SMILES): CCCN(CCC)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: HXCWGVSINJYYSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.52, ALogP 4.99, HBA 2, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: DPLNSFBAHKTNGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2long receptor expressed in CHO cells
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 392.59, ALogP 5.91, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CN(C)C(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(F)cc13)C1CCC1)CO2
InChIKey: HSYWSOJIUADOFJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.56, ALogP 4.94, HBA 3, HBD 1, PSA 48.57, QED 0.54
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: XPYIYGNESFLQAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 446.53, ALogP 4.07, HBA 4, HBD 2, PSA 95.14, QED 0.57
Compound (SMILES): CC(CCc1c[nH]c2ccc(F)cc12)N(CC1CC1)C1COc2c(F)ccc(C(N)=O)c2C1
InChIKey: RTLBWSTYHWYGOI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 453.53, ALogP 4.58, HBA 3, HBD 2, PSA 71.35, QED 0.52
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3o2)cc1
InChIKey: PHTLKFWIIFQMQY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 4, PSA 112.88, QED 0.44
Compound (SMILES): Cc1cccc(COc2cccc(/C=C3\C(=O)NN(C(=O)c4ccncc4)C3=O)c2)c1
InChIKey: VZWVISJSSCQPAP-KGENOOAVSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 413.43, ALogP 3.07, HBA 5, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): O=C1NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIKey: NFOZRASZPHZWQR-RCCKNPSSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.42, ALogP 3.36, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CN1CCN(CCC/C=C/c2ccc3c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c(C#N)cnc3c2)CC1
InChIKey: SHHZILKBCHWSFL-GQCTYLIASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 558.16, ALogP 6.43, HBA 8, HBD 1, PSA 73.01, QED 0.24
Compound (SMILES): CCN(CC)CC/C=C/c1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OC
InChIKey: KFHLIWJNXIOCRU-VQHVLOKHSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 547.13, ALogP 7.14, HBA 8, HBD 1, PSA 79, QED 0.21
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCN1CCN(C)CC1
InChIKey: WXUNOFVLABNPNZ-GQCTYLIASA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 574.15, ALogP 6.05, HBA 9, HBD 1, PSA 82.24, QED 0.26
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1/C=C/CCCN1CCN(C)CC1
InChIKey: RXUVBDZGTGQFMX-FNORWQNLSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by raf/MEK1/MAPK coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 588.18, ALogP 6.44, HBA 9, HBD 1, PSA 82.24, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(Br)o1)c1ccc2c(c1)OCCO2
InChIKey: NBSXJRVUFKLMBN-REZTVBANSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 430.05, ALogP 3.34, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): CCCCCCCCCCCCc1c(O)c(C(C)=O)c(O)c(C(C)=O)c1O
InChIKey: KFTALYXDAWXLJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 378.51, ALogP 5.67, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
InChIKey: GPFXRCHFIXNWER-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.75, ALogP 9.91, HBA 3, HBD 1, PSA 54.37, QED 0.13
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@@H]2C[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-FOYYQAIFSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-LFGICVIVSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@H]2C[C@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-ZGAWMTGXSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(C(=O)CCCCCCCCCCC)c(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
InChIKey: CEJAYJCUSZHYDS-UXMGRTHOSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14423
Assay: Inhibition of rat sPLA2 group 2A
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 730.98, ALogP 12.08, HBA 8, HBD 5, PSA 144.52, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: SNTZLYOXEWYFBE-UTPVZXCMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1965.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OPYGIVVZZPRQCO-BANXXPNRSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1935.28
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: VULLMZOQBGUKAT-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1909.19
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UNHQLKTVYYARAV-VKORATPISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 1704.02
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: UJJPEJMTOWTFSE-VDORGCAASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 1951.32
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: LIKGHYIDQTYXFY-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1909.19
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: DJPBHOCLMOWQPP-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1937.21
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: UDQRAMWZBFAZAV-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1881.18
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YTLZMPJDUFYROB-YRFUXTPFSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1852.1
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OYXJMSJHGINGKM-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1824.08
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: FMVUBOOWCUPBBL-OVWUADNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1766.99
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PLDGJAGJBNNRQP-OTYLYHRBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1795.04
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XBCTWRVAMOVPCA-UUKLZGIWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1843.09
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NTZGMAAQXGNGFH-VDVVPONDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1859.08
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MRPJNGQFWWZSQY-FMCSKRGOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1882.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YWJIJXCRNQLPGY-VUXBHJHDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 1894.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: PODXIWAAMNUDTK-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1866.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OQBMVKTZJNOYNF-WBMOPDPASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1851.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIKey: ONIQWXAYTYHYLD-BEIYNOPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 1837.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: KCPGYTKGECMLMX-UAOIWBIESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1885.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: BDVDLXKNELSDGP-RLSGEJHXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1901.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IXCVHRQJQPARCV-PBUARHPHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Displacement of [3H]nociceptin from rat ORL1 receptor expressed in african green monkey COS7 cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1924.2
Compound (SMILES): Clc1nc(Nc2ccccc2)c2nc[nH]c2n1
InChIKey: HKFOFMISVJXDFK-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 245.67, ALogP 2.75, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccc(C#N)c1)n2CCC(N)=O
InChIKey: VAWRVYSDUDQVTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O
InChIKey: IMLXFZLHOPEBPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK expressed in chicken DT40 cells assessed as B cell receptor-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.55, ALogP 3.58, HBA 6, HBD 2, PSA 134.11, QED 0.54
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: SEOWTMUSEZPOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 489.58, ALogP 3.91, HBA 6, HBD 2, PSA 127.39, QED 0.46
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: IFVWDHKLGUUAPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 505.58, ALogP 3.49, HBA 7, HBD 2, PSA 136.62, QED 0.45
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C)CCC/C(C)=C/Cc1cc(O)ccc1O
InChIKey: FBBXOWQBMFRXRO-PGGDNBTOSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 76800 nM (pChEMBL 4.119999885559082)
Descriptors: MW 450.71, ALogP 8.89, HBA 2, HBD 2, PSA 40.46, QED 0.31
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](OS(=O)(=O)[O-])[C@H](C)CCC/C(C)=C/Cc1cc(O)ccc1O.[Na+]
InChIKey: KSPFWIJQADGODS-NHDYRKAGSA-M
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 548.79, ALogP 7.77, HBA 5, HBD 3, PSA 104.06, QED 0.15
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: XNAXOXVMRWBOSY-YDLVXVFUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1245 nM (pChEMBL 5.909999847412109)
Descriptors: MW 460.57, ALogP 3.38, HBA 5, HBD 1, PSA 66.15, QED 0.69
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c(N)c2)nc2c(Cl)cc(Cl)cn12.Cl
InChIKey: HPLDGKFCVMMWLS-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 453.8, ALogP 5.73, HBA 4, HBD 1, PSA 63.63, QED 0.46
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c(N)c2)nc2c(Cl)cc(Cl)cn12
InChIKey: DFGUYFLOROSCRR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 439.77, ALogP 5.34, HBA 4, HBD 1, PSA 63.63, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)Cc1c(-c2ccc(Cl)c(N)c2)nc2c(Cl)cccn12
InChIKey: LJJBAWFRMKWMRT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 405.33, ALogP 4.69, HBA 4, HBD 1, PSA 63.63, QED 0.61
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)c(NC(=O)CCC(=O)O)c2)nc2c(Cl)cc(Cl)cn12
InChIKey: MOJGZCGKCPGHSQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 553.87, ALogP 5.96, HBA 5, HBD 2, PSA 104.01, QED 0.31
Compound (SMILES): COc1ccc2[nH]cc(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c2c1
InChIKey: WNAOOYIEDUVWJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3ccc(Cl)cc13)C1CCC1)CO2
InChIKey: WFDMGKLHBPGAOB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 75.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3cc(F)ccc13)C1CCC1)CO2
InChIKey: BAIWKWLUINJQMA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 237.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 439.51, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.58
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YOQJEZKIRDCCPQ-VCHYOVAHSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.34, ALogP 2.25, HBA 5, HBD 1, PSA 63.16, QED 0.69
Compound (SMILES): Clc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: PGPQRKGCHHVFPY-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Clc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: IBCZOXNKMXUTOG-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.12, ALogP 3.4, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): Fc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GCANLUVJHHUMQW-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 263.66, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Fc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: YSOJRPRNKAJZBA-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.66, ALogP 2.89, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): Oc1ccccc1Nc1nc(Cl)nc2[nH]cnc12
InChIKey: JNMZHKPRRPZPKR-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): Oc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: GQQGXGBYWOXQSN-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Oc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: VHUGOHZIGGJTGX-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 261.67, ALogP 2.46, HBA 5, HBD 3, PSA 86.72, QED 0.49
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(=O)O)cc1)n2CCC(N)=O
InChIKey: RLWAEHTVFVCKOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.55, ALogP 3.41, HBA 6, HBD 3, PSA 147.62, QED 0.44
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(N)=O)cc1)n2CCC(N)=O
InChIKey: IVFBEAZQIOBADG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.56, ALogP 2.81, HBA 6, HBD 3, PSA 153.41, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(C(=O)Nc2nc3cc(N(C)C(=O)C4CCCCC4)ccc3n2CCC(N)=O)cc1
InChIKey: ALDXNQZSDJAMDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.59, ALogP 3.07, HBA 6, HBD 3, PSA 139.42, QED 0.43
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2C
InChIKey: AOFJRBMLTUGMMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 415.5, ALogP 4.24, HBA 5, HBD 1, PSA 91.02, QED 0.69
Compound (SMILES): CN(C)C(=N)N.C[C@@H]1CCC2=C(CCCC2(C)C)[C@@]1(C)CC[C@H](CCCc1ccoc1)COS(=O)(=O)O
InChIKey: XONTXHTUOFUFOL-STUMESSYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 539.78
Compound (SMILES): C=C1CCC[C@@H]2[C@@](C)(CC[C@H](CCCc3ccoc3)COS(=O)(=O)O)[C@H](C)CC[C@]12C.CN(C)C(=N)N
InChIKey: XQHUNCZWANSTLT-IEPCCHDWSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of candida albicans isocitrate lyase
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 539.78
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: PXGJPRXHBFMPLD-RGFCBMLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 460.57, ALogP 3.97, HBA 5, HBD 1, PSA 66.15, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: WJDSYNBXPOGDNM-MSUONKAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Agonist activity at kappa opioid receptor in ddy mouse vas deferens assessed as inhibition of electric stimulation-induced contraction
Measurement: IC50 = 0.869 nM (pChEMBL 9.0600004196167)
Descriptors: MW 462.55, ALogP 2.75, HBA 6, HBD 3, PSA 95.17, QED 0.59
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CC(=O)O)cccn12
InChIKey: NFFPSVBXANPCCH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 193.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.96, ALogP 4.26, HBA 5, HBD 2, PSA 104.01, QED 0.43
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCC(=O)O)cccn12
InChIKey: BIDLQZHPGLUSJC-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 285.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.98, ALogP 4.65, HBA 5, HBD 2, PSA 104.01, QED 0.41
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CCCC(=O)O)cccn12
InChIKey: UYKXOZZGIXPHSU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 117.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.01, ALogP 5.04, HBA 5, HBD 2, PSA 104.01, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)CN)cccn12.Cl
InChIKey: UEGSYHGYRPUIAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from peripheral benzodiazepine receptor in Sprague-Dawley rat cerebral cortex membrane by liquid scintillation counting
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.96, ALogP 3.74, HBA 5, HBD 2, PSA 92.73, QED 0.53
Compound (SMILES): COc1cccc2c(CCCN(C3CCC3)C3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c12
InChIKey: RSLKSFZREXEPHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.54, ALogP 4.21, HBA 4, HBD 2, PSA 80.58, QED 0.54
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(Cl)cccc13)C1CCC1)CO2
InChIKey: FMNSGIWMBXUZFQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 455.96, ALogP 4.85, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): NC(=O)c1ccc(F)c2c1CC(N(CCCc1c[nH]c3c(F)cc(F)cc13)C1CCC1)CO2
InChIKey: WQPHROPLMJSADO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from serotonin transporter in Sprague-Dawley rat frontal cortical membrane
Measurement: Ki = 3.34 nM (pChEMBL 8.479999542236328)
Descriptors: MW 457.5, ALogP 4.47, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): Br.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: INNWVRBZMBCEJI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H](c1ccccc1)CNCC2
InChIKey: INNWVRBZMBCEJI-PFEQFJNWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey: FHYWNBUFNGHNCP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 317.82, ALogP 3.68, HBA 3, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): Br.Oc1cc2c(c(-c3ccccc3)c1O)CCNCC2c1ccccc1
InChIKey: CSPWXKBYLGOTAS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293 cells
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 331.42, ALogP 4.04, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CCNCC2)cc1
InChIKey: SGUTYQRGKCLTRL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human cloned histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of R-alpha-methylhistamine-induced [35S]GTPgammaS binding
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): O=C1NN(C(=O)c2ccco2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1
InChIKey: YNOPKDJCJJYTDG-QGOAFFKASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 388.38, ALogP 2.96, HBA 5, HBD 1, PSA 88.85, QED 0.41
Compound (SMILES): O=C1C(=Cc2ccc(OCc3ccccc3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1
InChIKey: BQQBIKZYNMYROX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.51, ALogP 5.64, HBA 3, HBD 0, PSA 49.85, QED 0.28
Compound (SMILES): CCOC(=O)C(=Cc1ccc(OCc2ccccc2)cc1)C(=O)OCC
InChIKey: VWHQKXNYOOUFKX-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR assessed as activation by cell based luciferase transactivation assay
Measurement: EC50 = 6170 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.4, ALogP 3.78, HBA 5, HBD 0, PSA 61.83, QED 0.31
Compound (SMILES): COc1ccccc1Nc1nc(Cl)nc2[nH]cnc12
InChIKey: UDSYDQBRCXFWHS-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1cccc(Nc2nc(Cl)nc3[nH]cnc23)c1
InChIKey: VEMDTFVUDJLJKF-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc3[nH]cnc23)cc1
InChIKey: IKEILORHEXEGSD-UHFFFAOYSA-N
Target: Histidine kinase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U1
Assay: Activation of Arabidopsis thaliana AHK3 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 2, PSA 75.72, QED 0.72
Compound (SMILES): COc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: AXPCHVXFDHPTBW-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 2, PSA 75.72, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(F)nc3[nH]cnc23)c1
InChIKey: KJBRXNXZODWCMC-UHFFFAOYSA-N
Target: Histidine kinase 4 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9C5U0
Assay: Activation of Arabidopsis thaliana AHK4/CRE1 receptor expressed in Escherichia coli KMI001 by beta-galactosidase activity
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 259.24, ALogP 2.24, HBA 5, HBD 2, PSA 75.72, QED 0.71
Compound (SMILES): COc1cccc(Nc2nc([N+](=O)[O-])nc3[nH]cnc23)c1
InChIKey: VMDHANIVPBFOGH-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.25, ALogP 2.01, HBA 7, HBD 2, PSA 118.86, QED 0.56
Compound (SMILES): COc1cccc(Nc2nc(N)nc3[nH]cnc23)c1
InChIKey: VYIBHYMWGFDSDR-UHFFFAOYSA-N
Target: Cytokinin dehydrogenase 2 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FUJ3
Assay: Inhibition of sArabidopsis thaliana CKX2 expressed in Saccharomyces cerevisiae 23344c ura-
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 256.27, ALogP 1.69, HBA 6, HBD 3, PSA 101.74, QED 0.66
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: SUULIUKTZNKMMB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): CCCCCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: BWNLNMJMLKQBKZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 499.66, ALogP 6.67, HBA 5, HBD 1, PSA 91.02, QED 0.32
Compound (SMILES): CC(C)n1c(NC(=O)c2ccc(C#N)cc2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: LDQNVCYEEQUVKB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 443.55, ALogP 5.28, HBA 5, HBD 1, PSA 91.02, QED 0.58