lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1.Cl
InChIKey: RHKXQSSSUXOEJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): COc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1.Cl
InChIKey: OAEXNLDOMDBUFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 1.87, HBA 5, HBD 1, PSA 71.11, QED 0.51
Compound (SMILES): CCOc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: UKDBEMZEQWQRIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 375.47, ALogP 2.26, HBA 5, HBD 1, PSA 71.11, QED 0.47
Compound (SMILES): COc1cc(F)ccc1OCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: SIBBDFIHDKKKMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 379.43, ALogP 2.01, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1Br
InChIKey: BXMUUVFQBPRAPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1cccc(Br)c1
InChIKey: SUYTYQKZLIMSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in Sprague-Dawley rat hypothalamus after 120 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccc(Br)cc1
InChIKey: GJCKTUGXSWLKFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 410.31, ALogP 2.62, HBA 4, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cl.N#Cc1ccccc1OCCNCCCCN1C(=O)C2CCCN2C1=O
InChIKey: UXQNIHDORIUVNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 1.73, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): Cl.N#Cc1cccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)c1
InChIKey: MICFHWBRPXMXCE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 1.73, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): O=C(Nc1ncc(-c2ccncc2)s1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: GJOHVGHWKIFLND-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccncc2)cs1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: JREYUFKOFBWOPD-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(Nc1csc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: ZEHWFHHGJCAKMI-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.55, ALogP 4, HBA 7, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): O=C(O)c1cc(-c2ccncc2)sc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: QCIDOEAESDHGMR-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 464.57, ALogP 4.3, HBA 7, HBD 3, PSA 104.21, QED 0.34
Compound (SMILES): Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: GDJKIMJXIWQQCF-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 418.53, ALogP 3.28, HBA 7, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)nn1CC(F)(F)F)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: GVFUZJXZIYAQAP-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.52, ALogP 4.3, HBA 7, HBD 2, PSA 84.73, QED 0.37
Compound (SMILES): O=C([C@H](Cc1ccccc1)NCc1cncs1)N1CCn2nc(-c3ccncc3)cc21
InChIKey: RRVILQFGAICFPT-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 430.54, ALogP 3.15, HBA 7, HBD 1, PSA 75.94, QED 0.49
Compound (SMILES): O=C(O)Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: JEVGMOQOJSHBAO-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.54, ALogP 2.83, HBA 8, HBD 3, PSA 122.03, QED 0.33
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: FJSJFYVNNFBLQG-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.52, ALogP 3.23, HBA 6, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)no1)[C@H](Cc1ccccc1)NCc1cncs1
InChIKey: PNBPUIQNHYQYJJ-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting in presence of human serum
Measurement: EC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 405.48, ALogP 3.53, HBA 7, HBD 2, PSA 92.94, QED 0.47
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2Cc1ncc[nH]1
InChIKey: GWXIOJYNQZHICH-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.94, ALogP 5.84, HBA 5, HBD 1, PSA 67.07, QED 0.45
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2Cc1nccs1
InChIKey: PPRZAKUOTSYDCL-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 439.99, ALogP 6.57, HBA 6, HBD 0, PSA 51.28, QED 0.36
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2[C@@H](C)C(N)=O
InChIKey: AVHQENNJMVDDPS-ZMZPIMSZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.5, ALogP 4.21, HBA 6, HBD 1, PSA 105.27, QED 0.71
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1cccc(Cl)c1)=N[C@H]2CC(N)=O
InChIKey: SQIYJOFRHGQVTH-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1Cl)=N[C@H]2CC(N)=O
InChIKey: CTNRQINHVWUZOO-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1)=N[C@H]2CC(N)=O
InChIKey: QAQYIUBNNWPRMF-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.46, ALogP 4.1, HBA 5, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(N)=O
InChIKey: VYLGFHNCDUMRAR-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 390.47, ALogP 3.97, HBA 6, HBD 1, PSA 105.27, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1C1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21
InChIKey: MCCFTCOHZYUCJM-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.93, ALogP 5.06, HBA 5, HBD 1, PSA 81.48, QED 0.65
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cn1)=N[C@H]2CC(N)=O
InChIKey: HSJOABPTIKNZTD-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.89, ALogP 4.14, HBA 6, HBD 1, PSA 94.37, QED 0.71
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(N)nc1)=N[C@H]2CC(N)=O
InChIKey: SOOYKPKJBIMQGU-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 381.46, ALogP 3.07, HBA 7, HBD 2, PSA 120.39, QED 0.72
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1cncnc1)=N[C@H]2CC(N)=O
InChIKey: ULEDFSKEKOPKOV-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.43, ALogP 2.89, HBA 7, HBD 1, PSA 107.26, QED 0.77
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(Cc1ccccc1)=N[C@H]2CC(N)=O
InChIKey: KGVGAGNNCQMVOM-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.49, ALogP 4.29, HBA 5, HBD 1, PSA 81.48, QED 0.73
Compound (SMILES): CCCC1=N[C@@H](CC(N)=O)c2onc(C)c2-c2sc(C)c(C)c21
InChIKey: KPAWGWFSHZEMEO-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.44, ALogP 3.85, HBA 5, HBD 1, PSA 81.48, QED 0.92
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(N1CCOCC1)=N[C@H]2CC(N)=O
InChIKey: VHKHJDTXFAZAMW-LBPRGKRZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.47, ALogP 2.34, HBA 7, HBD 1, PSA 93.95, QED 0.87
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(C1CCOCC1)=N[C@H]2CC(N)=O
InChIKey: PDVJAZJYCGXARV-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.48, ALogP 3.47, HBA 6, HBD 1, PSA 90.71, QED 0.89
Compound (SMILES): Cc1noc(N)c1-c1ccccc1
InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 174.2, ALogP 2.23, HBA 3, HBD 1, PSA 52.05, QED 0.72
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)OC(C)(C)C
InChIKey: CJTVZWXEXYPYBQ-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 457, ALogP 6.61, HBA 6, HBD 0, PSA 64.69, QED 0.42
Compound (SMILES): Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: DRSQZZRFHBWKKZ-AWEZNQCLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.9, ALogP 4.75, HBA 5, HBD 1, PSA 81.48, QED 0.69
Compound (SMILES): CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: BEBIPBFPYIYAQJ-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.96, ALogP 5.4, HBA 5, HBD 1, PSA 67.49, QED 0.61
Compound (SMILES): CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: BEBIPBFPYIYAQJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-FLAG-tagged BRD4 binding domain1 (unknown origin) binding to H4-TetraAc-biotin peptide after 20 mins by AlphaLISA
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 427.96, ALogP 5.4, HBA 5, HBD 1, PSA 67.49, QED 0.61
Compound (SMILES): COC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: LAAMDQXQFBZHPI-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 429.93, ALogP 5.23, HBA 6, HBD 1, PSA 76.72, QED 0.62
Compound (SMILES): CC(=O)NC[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-c2c(C)noc21
InChIKey: MLNSSQJJHZUHDD-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in human Raji cells assessed as reduction of MYC expression after 4 hrs
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 413.93, ALogP 5.01, HBA 5, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccc(C(=O)N(C)CCCN(C)C)cc1C(C)C.Cl
InChIKey: CUYNEHGBVHUQQW-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 685.87, ALogP 5.71, HBA 8, HBD 2, PSA 126.23, QED 0.23
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(Cc4ccc(C)cc4)CC3)c2cc1OC
InChIKey: NTOIAIPOJUIVOK-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.54, ALogP 4.16, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): COc1ccccc1CN1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: UEXZCLTYAROOFY-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 434.54, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.56
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: LAVIRFINTRGEDZ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.5, ALogP 3.49, HBA 6, HBD 0, PSA 67.79, QED 0.63
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(C(=O)c4ccccc4OC)CC3)c2cc1OC
InChIKey: FVWBKCQCHMXHOJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 448.52, ALogP 3.5, HBA 7, HBD 0, PSA 77.02, QED 0.57
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCNCC3)c2cc1OC
InChIKey: DNVUUDPAIIWHMU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 314.39, ALogP 1.93, HBA 6, HBD 1, PSA 59.51, QED 0.93
Compound (SMILES): CCOc1cc2c(N3CCN(c4c(C)cccc4C)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: LTTBBFCZVUSRDT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 468.6, ALogP 5.65, HBA 6, HBD 0, PSA 50.72, QED 0.36
Compound (SMILES): COc1cc2ncnc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: OTRKBWNAVFQFNL-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 380.45, ALogP 2.98, HBA 7, HBD 0, PSA 59.95, QED 0.67
Compound (SMILES): COc1cc2nc(C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: CCQPDXZIANCXGP-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 394.48, ALogP 3.29, HBA 7, HBD 0, PSA 59.95, QED 0.66
Compound (SMILES): COc1cc2nc(Cc3ccccc3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: TWKQXPMKDQQWCX-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 470.57, ALogP 4.57, HBA 7, HBD 0, PSA 59.95, QED 0.39
Compound (SMILES): CCc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: PDEAKHQWPNWDTL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 408.5, ALogP 3.54, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): CCCc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: SSCLJYKQUUTJQX-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.53, ALogP 3.93, HBA 7, HBD 0, PSA 59.95, QED 0.57
Compound (SMILES): COc1cc2nc(C(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: QPUARXBBBJKJPI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.53, ALogP 4.11, HBA 7, HBD 0, PSA 59.95, QED 0.59
Compound (SMILES): COc1cc2nc(CC(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: JMACYYSITUBWPB-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 436.56, ALogP 4.18, HBA 7, HBD 0, PSA 59.95, QED 0.55
Compound (SMILES): C=Cc1nc(N2CCN(c3ccccc3OC)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: UFOKSVRATXOQOA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 406.49, ALogP 3.63, HBA 7, HBD 0, PSA 59.95, QED 0.62
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: SWEOAXMICIJCQC-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in CHOK1 cells by beta-arrestin assay
Measurement: EC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 420.51, ALogP 3.86, HBA 7, HBD 0, PSA 59.95, QED 0.6
Compound (SMILES): COc1cc2nc(C3CCCC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: VEWIAFHMDFXVFL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.57, ALogP 4.64, HBA 7, HBD 0, PSA 59.95, QED 0.54
Compound (SMILES): COc1cc2nc(CC3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: PHMXYMYAVOVEDU-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 434.54, ALogP 3.93, HBA 7, HBD 0, PSA 59.95, QED 0.56
Compound (SMILES): COc1cc2nc(CCN(C)C)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: RRQMTTVLMMRAEF-UHFFFAOYSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Agonist activity at NTR2 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 451.57, ALogP 3.09, HBA 8, HBD 0, PSA 63.19, QED 0.52
Compound (SMILES): COc1cc2nc(CCN3CCN(c4ccccc4OC)CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: YVDRBUFQCDWPFH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 598.75, ALogP 4.36, HBA 10, HBD 0, PSA 75.66, QED 0.26
Compound (SMILES): COc1ccc2nc(C3CCC3)nc(N3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: CIWKHKMZANVYGH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1ccc2c(N3CCN(c4ccccc4OC)CC3)nc(C3CCC3)nc2c1
InChIKey: RLNMVERRIAKFHG-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.51, ALogP 4.24, HBA 6, HBD 0, PSA 50.72, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C3CCC3)nc3ccccc23)CC1
InChIKey: HOHUZHPCXFCPMJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.49, ALogP 4.23, HBA 5, HBD 0, PSA 41.49, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(c2nc(C3CCC3)nc3cc4c(cc23)OCO4)CC1
InChIKey: PWJIZHGNECXEFM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 418.5, ALogP 3.96, HBA 7, HBD 0, PSA 59.95, QED 0.64
Compound (SMILES): COc1ccc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2c1
InChIKey: PFRUEKPBGILXQJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 390.49, ALogP 3.85, HBA 6, HBD 0, PSA 50.72, QED 0.66
Compound (SMILES): CCOc1ccccc1N1CCN(c2nc(C3CC3)nc3cc(OC)c(OC)cc23)CC1
InChIKey: XIRHJHRIOVVCQO-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 434.54, ALogP 4.25, HBA 7, HBD 0, PSA 59.95, QED 0.55
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: KMQHCXSTAQSUDR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.93, ALogP 4.5, HBA 6, HBD 0, PSA 50.72, QED 0.6
Compound (SMILES): COc1cc2nc(C3CC3)nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: MHFYXZJTMQZPBR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.55, ALogP 3.04, HBA 7, HBD 0, PSA 84.86, QED 0.57
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC
InChIKey: LAKZIVWNOULFMV-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.55, ALogP 4.65, HBA 7, HBD 0, PSA 59.95, QED 0.42
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4)CC3)c2cc1OC
InChIKey: OPQWCRILQBQTND-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 426.52, ALogP 4.64, HBA 6, HBD 0, PSA 50.72, QED 0.46
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4F)CC3)c2cc1OC
InChIKey: DXODZTAGDLSJLS-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 444.51, ALogP 4.78, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)c2cc1OC
InChIKey: QJSSVXHQDQGEIJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 444.51, ALogP 4.78, HBA 6, HBD 0, PSA 50.72, QED 0.44
Compound (SMILES): COc1cc2nc(-c3ccccc3)nc(N3CCN(c4ccccc4Cl)CC3)c2cc1OC
InChIKey: UKCACNHYQQFMNR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 460.97, ALogP 5.29, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4OC)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NXMBWHFJPVYHOT-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 470.57, ALogP 5.04, HBA 7, HBD 0, PSA 59.95, QED 0.38
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: UJZHLHQBLBGFDP-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 440.55, ALogP 5.03, HBA 6, HBD 0, PSA 50.72, QED 0.42
Compound (SMILES): CCOc1cc2c(N3CCN(c4ccccc4F)CC3)nc(-c3ccccc3)nc2cc1OC
InChIKey: NUEQNASIOICUKI-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTR1 (unknown origin) expressed in human U2OS cells coexpressing beta-arrestin by GFP reporter gene assay
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 458.54, ALogP 5.17, HBA 6, HBD 0, PSA 50.72, QED 0.4
Compound (SMILES): Cl.N#Cc1ccc(OCCNCCCCN2C(=O)C3CCCN3C2=O)cc1
InChIKey: LHYBCYOZIFWROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.43, ALogP 1.73, HBA 5, HBD 1, PSA 85.67, QED 0.54
Compound (SMILES): COc1ccccc1CNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: QTJGEOJWJDFSGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 1.99, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): COc1ccccc1CCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: HXNFLVHYONXSJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 345.44, ALogP 2.03, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): COc1ccccc1CCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: AVABEPDYTAZGJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 359.47, ALogP 2.42, HBA 4, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): COc1ccccc1CCCCNCCCCN1C(=O)C2CCCN2C1=O.Cl
InChIKey: YYUYWFGKAUWUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley rat cerebral cortex after 15 mins
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.5, ALogP 2.81, HBA 4, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCOc1ccccc1
InChIKey: QLVUNUROISGIJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP formation after 10 mins by RIA
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 331.42, ALogP 1.86, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: JLWSPMKXIJPOLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 296.35, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: ANLDGVUMQDNFLD-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nn1)C(C)(C)O
InChIKey: AZRUYFVGHLIIFR-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O
InChIKey: DOWHYNOOSYBGLF-GFCCVEGCSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 327.36, ALogP 1.9, HBA 4, HBD 2, PSA 75.11, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)c1nc(C#Cc2cccc(F)c2)cs1)C(C)(C)O
InChIKey: DQVMSIHDHYHVLG-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 332.4, ALogP 2.57, HBA 4, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2751.8 nM (pChEMBL 5.559999942779541)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)C
InChIKey: DGBZCFIQXOYGPN-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 5403.4 nM (pChEMBL 5.269999980926514)
Descriptors: MW 324.4, ALogP 3.78, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CC(C)[C@@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1469.1 nM (pChEMBL 5.829999923706055)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)[C@H](C)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: XHPUXKHTRUAENZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2224.1 nM (pChEMBL 5.650000095367432)
Descriptors: MW 310.37, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)F
InChIKey: OXFZNTJEIXZZHX-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2064.5 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.36, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CCCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLMYPNDHWKVYBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 3009.9 nM (pChEMBL 5.519999980926514)
Descriptors: MW 282.32, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: YLAFSFQLRMWFKO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 296.35, ALogP 3.01, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): CC(C)(C)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: APHJWGIEQWXAIN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2573.1 nM (pChEMBL 5.590000152587891)
Descriptors: MW 310.37, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(NCC1CC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: LAZCYLXMTPAAES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 294.33, ALogP 2.76, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NCC1CCC1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: DESICAQLOCYSPE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.36, ALogP 3.15, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): CC(C)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: MKALGTUQEDVBNV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: PMJDGBOMLSAHKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.34, ALogP 2.12, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): CC(C)(O)CCNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: ZLLRJYNVQVFLAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 326.37, ALogP 2.51, HBA 3, HBD 2, PSA 62.22, QED 0.85
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: FIRPLSQKTPQORH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 322.26, ALogP 2.91, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-LLVKDONJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(F)(F)F
InChIKey: FIUFBHHTXPSSLT-NSHDSACASA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.29, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): CC1(NC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: YMYCVXPMSMNWEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 310.33, ALogP 2.14, HBA 3, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CC1(CNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: MZEPXQVBTLRNCM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 324.36, ALogP 2.39, HBA 3, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): CC1(CCNC(=O)c2ccc(C#Cc3cccc(F)c3)cn2)COC1
InChIKey: LEGHYUCLUQDPQB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 stably expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 338.38, ALogP 2.78, HBA 3, HBD 1, PSA 51.22, QED 0.87