lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-FZMZJTMJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): COc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: QYXYFSOIXBSHGY-SMDDNHRTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 249.31, ALogP 1.93, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): CC(C)Oc1ccc2c(c1)O[C@@H]([C@@H]1CCCN1C)CO2
InChIKey: YMKSAMPNMKRBTL-XJKSGUPXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat cerebral cortex by beta counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 277.36, ALogP 2.71, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: UMZHTAZBBMHXSX-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 511.71, ALogP 5.19, HBA 7, HBD 2, PSA 87.49, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CSc4nc5ccccc5s4)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: BUVFTSTVRIDNOZ-YQSLAPMBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 529.7, ALogP 5.28, HBA 7, HBD 2, PSA 87.49, QED 0.52
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIKey: DIGUPHFDYCGPRL-ALCUMQOQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 509.69, ALogP 4.97, HBA 7, HBD 2, PSA 87.49, QED 0.57
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: APMXINIHAJAOIT-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.71, ALogP 5.31, HBA 7, HBD 2, PSA 87.49, QED 0.51
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: LDEMFGNHMOFJQZ-WLUKJSDMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells expressing luciferase-taggged GRE gene by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.7, ALogP 5.25, HBA 7, HBD 2, PSA 87.49, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2s1
InChIKey: RLIGQDKHTNJSHJ-IGFHBFPRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 558.17, ALogP 5.57, HBA 7, HBD 2, PSA 87.49, QED 0.38
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CSc2nc3ccccc3s2)[C@@]2(C)C=CC(=O)C=C12
InChIKey: PILPRGVTTUPTOM-LQQABZQISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.72, ALogP 5.21, HBA 7, HBD 2, PSA 87.49, QED 0.53
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nccc2ccccc12
InChIKey: NAQQCBWLSMBAFT-YZNPEPIVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 599.75, ALogP 6.59, HBA 8, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ccc2ccccc2n1
InChIKey: FYAKEMDRHWJGQD-SXILWXNCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 599.75, ALogP 6.59, HBA 8, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1cnc2ccccc2n1
InChIKey: CAUBYVSFYCCLJO-CFWAKXNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 600.74, ALogP 5.98, HBA 9, HBD 1, PSA 119.59, QED 0.27
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(OC(=O)c3ccco3)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: IZFWDVQVKHDRFF-ZKZBXCIMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 602.75, ALogP 5.93, HBA 9, HBD 1, PSA 111.63, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2o1
InChIKey: RNQPDKQCWMJLNK-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor in human HepG2 cells assessed as induction of tyrosine amino transferase
Measurement: EC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 589.71, ALogP 6.18, HBA 9, HBD 1, PSA 119.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ccccc2s1
InChIKey: CVYUUWTXWOKSOE-XRPUJFATSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 605.78, ALogP 6.65, HBA 9, HBD 1, PSA 106.7, QED 0.25
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1nc2ncccc2s1
InChIKey: FFKBWORAWZUSLC-GQBGJLBCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 606.77, ALogP 6.04, HBA 10, HBD 1, PSA 119.59, QED 0.26
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(OC(=O)c1ccco1)C(=O)CSc1ncccn1
InChIKey: HSXNSRBZLVWICT-UWSAGTQUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-6 cytokine synthesis
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 550.68, ALogP 4.83, HBA 9, HBD 1, PSA 119.59, QED 0.31
Compound (SMILES): c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: JMRMEWXQQQSRHM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 326.38, ALogP 3.8, HBA 6, HBD 0, PSA 57.38, QED 0.68
Compound (SMILES): Cc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: CDBCZRUNGUIRSV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 340.4, ALogP 4.11, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: CHAVJVJKDIGWRD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 371.37, ALogP 3.71, HBA 8, HBD 0, PSA 100.52, QED 0.38
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: UNUFAKVELQBHIA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 344.37, ALogP 3.94, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: MRRWZFFMQVVMGU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 12150 nM (pChEMBL 4.920000076293945)
Descriptors: MW 371.37, ALogP 3.71, HBA 8, HBD 0, PSA 100.52, QED 0.38
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: HQSNWLKMWUNTEZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.4, ALogP 4.11, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: BCWWOQGYOZHXPA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 344.37, ALogP 3.94, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: MWNMQBCLGQXSCM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 371.37, ALogP 3.71, HBA 8, HBD 0, PSA 100.52, QED 0.38
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: PYAJAGYSRQPQQB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.82, ALogP 4.45, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): Ic1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: JEKRLGMLAOGKSA-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 452.27, ALogP 4.4, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: NNKMXMSHLCGQPM-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 340.4, ALogP 4.11, HBA 6, HBD 0, PSA 57.38, QED 0.67
Compound (SMILES): Brc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: CRKNTRAIOIYQSH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.27, ALogP 4.56, HBA 6, HBD 0, PSA 57.38, QED 0.59
Compound (SMILES): Brc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: OQQCJWPSEZQOCX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 405.27, ALogP 4.56, HBA 6, HBD 0, PSA 57.38, QED 0.59
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
InChIKey: CGWYEHOPZMYHOT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 405.27, ALogP 4.56, HBA 6, HBD 0, PSA 57.38, QED 0.59
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: HGMKCQYOKOSHGN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 360.82, ALogP 4.45, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c1
InChIKey: HKQXGYSSFIQKQG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.82, ALogP 4.45, HBA 6, HBD 0, PSA 57.38, QED 0.64
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: BOMKHFYHDHBMFU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 15780 nM (pChEMBL 4.800000190734863)
Descriptors: MW 362.36, ALogP 4.08, HBA 6, HBD 0, PSA 57.38, QED 0.65
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)o2)c(F)c1
InChIKey: IJOKOKLRFXBXIG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 362.36, ALogP 4.08, HBA 6, HBD 0, PSA 57.38, QED 0.65
Compound (SMILES): Ic1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: WJBRHLFTGSNGLP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human SW1116 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 452.27, ALogP 4.4, HBA 6, HBD 0, PSA 57.38, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O
InChIKey: FLYBGKXSHCVONZ-HZJYTTRNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.48, ALogP 6.27, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCCC/C=C\CCCCCCCCCCC(=O)O
InChIKey: OXEDXHIBHVMDST-SREVYHEPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC(=O)O
InChIKey: ZYJWXPONROMNOE-HZJYTTRNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.42, ALogP 5.49, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCC(=O)O
InChIKey: TZOLQRQTGDCGPQ-HZJYTTRNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.53, ALogP 7.05, HBA 1, HBD 1, PSA 37.3, QED 0.23
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)O
InChIKey: ZNHWNFMBEPMOOD-HZJYTTRNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.7, ALogP 9.4, HBA 1, HBD 1, PSA 37.3, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIKey: ICAIHSUWWZJGHD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.86, ALogP 11.79, HBA 1, HBD 1, PSA 37.3, QED 0.1
Compound (SMILES): CCCCCCCCCCCC(=O)OCC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ARNJOWGQCWLQCV-HQESKTMSSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.54, ALogP 0.63, HBA 9, HBD 5, PSA 145.91, QED 0.17
Compound (SMILES): OCc1ccc(O)cn1
InChIKey: NESFDGDRYVANBC-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 125.13, ALogP 0.28, HBA 3, HBD 2, PSA 53.35, QED 0.57
Compound (SMILES): FCCOc1ccc(CN2CCN(Cc3cc4ccccc4o3)CC2)cc1
InChIKey: YFYQVXWMNGBWTJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guinea pig brain homogenate
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 368.45, ALogP 4.1, HBA 4, HBD 0, PSA 28.85, QED 0.63
Compound (SMILES): OC[C@H]1O[C@H](n2cc(COc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: LONVUAYEINAMEC-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 337.33, ALogP -1.17, HBA 9, HBD 4, PSA 130.09, QED 0.54
Compound (SMILES): O=C([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1.[Na+]
InChIKey: WYDHTKSXCRCFNY-RSWNWVKKSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 381.34, ALogP -1.72, HBA 10, HBD 5, PSA 167.39, QED 0.39
Compound (SMILES): O=C([O-])c1cccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.[Na+]
InChIKey: JEXBCWMELTXXEO-RSWNWVKKSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 381.34, ALogP -1.72, HBA 10, HBD 5, PSA 167.39, QED 0.39
Compound (SMILES): O=C([O-])c1cncc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1.[Na+]
InChIKey: IZLONQKUGQKXLG-CABDJQNZSA-M
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.33, ALogP -2.32, HBA 11, HBD 5, PSA 180.28, QED 0.36
Compound (SMILES): OC[C@H]1O[C@H](OCc2cn(Cc3ccccc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: HPTRZWDJAYSMDO-OWYFMNJBSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 351.36, ALogP -1.36, HBA 9, HBD 4, PSA 130.09, QED 0.5
Compound (SMILES): Nc1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: VXOFFOHEBWINGK-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 352.35, ALogP -1.83, HBA 10, HBD 5, PSA 156.11, QED 0.39
Compound (SMILES): OC[C@H]1O[C@H](OCc2cn(C34CC5CC(CC(C5)C3)C4)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: YMTIZUWZNWSOJS-IHNLPZEWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 395.46, ALogP -0.48, HBA 9, HBD 4, PSA 130.09, QED 0.53
Compound (SMILES): COc1ccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: IELWRFDOQYKXIP-NRKLIOEPSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 381.39, ALogP -1.35, HBA 10, HBD 4, PSA 139.32, QED 0.46
Compound (SMILES): COc1cccc(Cn2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: FDRZBXQMDGRHMI-NRKLIOEPSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.39, ALogP -1.35, HBA 10, HBD 4, PSA 139.32, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(-n2cc(CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: IADVFBJVFUUNFY-MRLBHPIUSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.33, ALogP -1.51, HBA 11, HBD 4, PSA 173.23, QED 0.34
Compound (SMILES): OC[C@H]1O[C@H](OCc2cn(-c3ccncc3)nn2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ALHAGZVQGCJALR-DGTMBMJNSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-CRD with a C-terminal thrombin cleavage site expressed in Escherichia coli HM125 assessed as inhibition of streptavidin-horseradish peroxidase conjugated TM-PAA polymer binding after 3 hrs by spectrophotometry
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 338.32, ALogP -2.02, HBA 10, HBD 4, PSA 142.98, QED 0.49
Compound (SMILES): COc1cccc2c1CCN(CCCNS(=O)(=O)c1cccc3ccccc13)C2
InChIKey: XDCPKBSJGQDCSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 410.54, ALogP 3.58, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): O=S(=O)(NCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIKey: JJATYNYRWCJMRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 366.49, ALogP 3.18, HBA 3, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): O=S(=O)(NCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: FMKAPYBPKCETEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 316.43, ALogP 2.02, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIKey: MAKNDTQMZPEUKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.51, ALogP 3.57, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): O=S(=O)(NCCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: NNJCGFLNBBECHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 330.45, ALogP 2.41, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ccccc2c1
InChIKey: XIGCTPFHYULDCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 394.54, ALogP 3.96, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: VEMYZYFRYSMCNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 344.48, ALogP 2.8, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2ccccc12
InChIKey: PLJJICYWGGVGMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.54, ALogP 3.96, HBA 3, HBD 1, PSA 49.41, QED 0.62
Compound (SMILES): NCCCN(CCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIKey: VQXCVEDYESDJJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.52, ALogP 2.08, HBA 4, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): NCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIKey: VDCHBUUTTZTTDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 373.52, ALogP 2.08, HBA 4, HBD 1, PSA 66.64, QED 0.77
Compound (SMILES): NCCCN(CCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIKey: AUUJDSNHSKQDHS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 387.55, ALogP 2.47, HBA 4, HBD 1, PSA 66.64, QED 0.72
Compound (SMILES): NCCCN(CCCCN1CCc2ccccc2C1)S(=O)(=O)c1ccccc1
InChIKey: TZCUVQHTSAIQRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 401.58, ALogP 2.86, HBA 4, HBD 1, PSA 66.64, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cnc3ccccc3c2)CC1
InChIKey: YXGNZNUIQKPQTR-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: YXULGEGYBDDAJU-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc3ncccc3c2)CC1
InChIKey: LWWMFNNSDONGNR-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: NXZKZLXMMCDKMO-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 440.57, ALogP 2.73, HBA 6, HBD 1, PSA 74.77, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2cccc3cccnc23)CC1
InChIKey: OVPJHYYRCSOARR-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 454.6, ALogP 3.12, HBA 6, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cnc2ccccc2c1
InChIKey: DKNQSBIPPCOEBW-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1ccc2ncccc2c1
InChIKey: CDHGKXYCTQRNET-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2ccccc2C1)c1cccc2cccnc12
InChIKey: ZYPBXZBFNWMVPU-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.53, ALogP 3.35, HBA 4, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1cnc2ccccc2c1
InChIKey: KNXYPLSGYHZXCL-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCc2sccc2C1)c1ccc2cccnc2c1
InChIKey: PXJKEKFBLZNFNX-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 401.56, ALogP 3.41, HBA 5, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=S(=O)(NCCCCN1CCC2CCCCC2C1)c1cnc2ccccc2c1
InChIKey: WXBBAKXKWONHGS-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 401.58, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O=S(=O)(NCCCN1CCC2CCCCC2C1)c1ccc2ncccc2c1
InChIKey: UFCRUQMUSOIQNF-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 387.55, ALogP 3.42, HBA 4, HBD 1, PSA 62.3, QED 0.77
Compound (SMILES): O=S(=O)(NCCCCN1CCC2CCCCC2C1)c1cccc2cccnc12
InChIKey: MGDLYQHKHDZOSQ-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 3565 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.58, ALogP 3.81, HBA 4, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: AUZMXOIRKFWNQJ-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: ZLVCIHHQVPNAGN-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.62, ALogP 3.47, HBA 6, HBD 0, PSA 65.98, QED 0.48
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1ccc2ncccc2c1
InChIKey: BGBZYRYMQGKSSP-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCCN1CCN(c2ccccc2OC)CC1)S(=O)(=O)c1cccc2cccnc12
InChIKey: PYULINZOPSSUSX-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.65, ALogP 3.86, HBA 6, HBD 0, PSA 65.98, QED 0.41
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: ABMOEXQUVMIFAR-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: AWWHYCGNIZANRQ-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.63, ALogP 4.54, HBA 4, HBD 0, PSA 53.51, QED 0.58
Compound (SMILES): CCN(CCCCCN1CCC2CCCCC2C1)S(=O)(=O)c1cccc2cccnc12
InChIKey: NFWYKNZYWPLWFU-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 rat hippocampus by liquid scintillation counting
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 443.66, ALogP 4.93, HBA 4, HBD 0, PSA 53.51, QED 0.52
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1Cl
InChIKey: NGRYMSSTVUZJNN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1
InChIKey: UMRTVKDAIKVDHM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 286.71, ALogP 3.2, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1
InChIKey: LROYLZZPNSRGAA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1
InChIKey: DYRXWAGCWNNQIA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.16, ALogP 3.86, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1ccccc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: RHNLMTMPJZMYFE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 316.74, ALogP 3.21, HBA 3, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1F
InChIKey: DHLREDDYCCSATA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 304.7, ALogP 3.34, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1C(F)(F)F
InChIKey: VRELBKAXWSHHJN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.71, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1
InChIKey: PMDWGSCWLQOAMS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.71, ALogP 4.22, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(F)cc1F
InChIKey: AAZUUYGQYHHBPC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 322.69, ALogP 3.48, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(Cl)s1
InChIKey: VIOXBGTWGDEQCC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 327.19, ALogP 3.92, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): Cn1ccnc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIKey: CICDDVWXDYWDRV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 290.71, ALogP 1.94, HBA 4, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cc(CO)ccc1F
InChIKey: JMLBULDOMYXKAH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 334.73, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccc(CO)cc1F
InChIKey: LYKMYSQDSKPTHD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 334.73, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(CO)c1F
InChIKey: LDAXEEZGBLDIMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 334.73, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): COCc1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: LRQCETAMAMSJEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 348.76, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): COCc1ccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c(F)c1
InChIKey: HRYBEMYVVWOVIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.76, ALogP 3.49, HBA 3, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1ccccn1
InChIKey: KQAOTXSAPAPKRC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 287.7, ALogP 2.6, HBA 3, HBD 1, PSA 59.42, QED 0.88
Compound (SMILES): O=C(O)COc1ccc(Cl)cc1C#Cc1cccnc1
InChIKey: BFEGOKJFNWEHDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 expressed in chinese hamster CHO cells by liquid scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 287.7, ALogP 2.6, HBA 3, HBD 1, PSA 59.42, QED 0.88