lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc(OCCOc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: AAFQEIUAVWYQTJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in baculovirus infected insect cell microsomes using kynuramine as substrate assessed as formation of 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 409.24, ALogP 1.19, HBA 8, HBD 0, PSA 80.28, QED 0.59
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GAXHNCKOOPILAX-VQBPFPQJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 2049.11
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NCC)c1-3
InChIKey: AUWJEOYYGQLWQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 350.46, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NCC)c1-3
InChIKey: AUWJEOYYGQLWQK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.46, ALogP 4.33, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CCCNC(=O)Oc1cccc2c1-c1cccc3c1C(C2)N(CCC)CC3
InChIKey: YDWFTGNATPRSQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 364.49, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCNC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: YDWFTGNATPRSQH-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.49, ALogP 4.72, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCNC(=O)Oc1cccc2c1-c1cccc3c1C(C2)N(CCC)CC3
InChIKey: TZXVEQHWLNPJHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCCNC(=O)Oc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: TZXVEQHWLNPJHM-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NC(C)(C)C)c1-3
InChIKey: QBLFVLVMLBAUAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NC(C)(C)C)c1-3
InChIKey: QBLFVLVMLBAUAE-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.52, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)Nc2cccc4ccccc24)c1-3
InChIKey: GSEIFCYYFLMJKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.57, ALogP 6.98, HBA 3, HBD 1, PSA 41.57, QED 0.37
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)NCc2ccccc2)c1-3
InChIKey: KLYJLIQACDTALL-HSZRJFAPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 412.53, ALogP 5.51, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)CSc2ccccc2)c1-3
InChIKey: LSKSSWIRNDMQHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 429.59, ALogP 5.92, HBA 4, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCCC2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JFGZAKSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC[C@@H]2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-FYYLOGMGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC(=O)CCCC[C@H]2CCSS2)c1-3
InChIKey: JCKSBFDVTFRZJP-JTHBVZDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 467.7, ALogP 6.84, HBA 5, HBD 0, PSA 29.54, QED 0.18
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(N)c1-3
InChIKey: LKVRAIZDZUXRII-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 278.4, ALogP 3.8, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): CCCC(=O)Nc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PYWGTMQDLFOTAB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.49, ALogP 4.96, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(NC(=O)CCCCC2CCSS2)c1-3
InChIKey: BAKGZEBYUPQJPI-MQNHUJCZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor expressed in CHO cells after 50 mins by beta liquid scintillation counter
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.72, ALogP 6.87, HBA 4, HBD 1, PSA 32.34, QED 0.34
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2C(F)(F)F)c(CC)nc1NC(CC)CC
InChIKey: ZPWOVHNNMBKOFC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 395.47, ALogP 5.9, HBA 4, HBD 1, PSA 47.04, QED 0.6
Compound (SMILES): CCc1nc(-c2cnc(C)cc2N(C)C)c(CC)nc1NC(CC)CC
InChIKey: UTIKVQPIYJNMDZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.53, ALogP 4.64, HBA 5, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): CCc1nc(-c2ccc(OC)nc2OC)c(CC)nc1NC(CC)CC
InChIKey: GJYLEJKYONHKBE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 358.49, ALogP 4.28, HBA 6, HBD 1, PSA 69.16, QED 0.72
Compound (SMILES): CC(C)(C)[Si](OC[C@@H]1C=C[C@H](n2ccc(=O)[nH]c2=O)O1)(c1ccccc1)c1ccccc1
InChIKey: IHZUQZWWKIYBME-WMZHIEFXSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 448.6
Compound (SMILES): O=c1ccn([C@H]2C=C[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: FNGKTILOSNGWLS-AZGAKELHSA-N
Target: dUTP pyrophosphatase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8II92
Assay: Inhibition of recombinant Plasmodium falciparum dUTPase F46A mutant expressed in Escherichia coli BL21(DE3) cells using dUTP as substrate by spectrophotometric analysis
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 452.51, ALogP 4, HBA 5, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): CCc1nc(-c2cnc(OC)nc2OC)c(CC)nc1NC(CC)CC
InChIKey: VQMAVTUQHOSARA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 359.47, ALogP 3.68, HBA 7, HBD 1, PSA 82.05, QED 0.73
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(C1CC1)C1CC1
InChIKey: AHURLKZRJLULLB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 390.36, ALogP 6.18, HBA 3, HBD 1, PSA 37.81, QED 0.61
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(COC)COC
InChIKey: MRAOCPQMEZUUIQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.33, ALogP 4.65, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(C)CN(C)C
InChIKey: BIAKCZGGQHGNJY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.35, ALogP 4.94, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CCc1nc(N(CC2CC2)CC2CC2)c(CC)nc1-c1ccc(Cl)cc1Cl
InChIKey: OEMVORCQPXPJOT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 404.39, ALogP 6.2, HBA 3, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): CCCN(CC1CC1)c1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIKey: IQWVEGXQPJETDK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.37, ALogP 6.2, HBA 3, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CCc1nc(N(CCOC)CCOC)c(CC)nc1-c1ccc(Cl)cc1Cl
InChIKey: ZFCBUMWIIUHNTP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.36, ALogP 4.67, HBA 5, HBD 0, PSA 47.48, QED 0.57
Compound (SMILES): CCCN(CCN(C)C)c1nc(CC)c(-c2ccc(Cl)cc2Cl)nc1CC
InChIKey: ZHKYGVSCOALUME-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1538 nM (pChEMBL 5.809999942779541)
Descriptors: MW 409.41, ALogP 5.35, HBA 4, HBD 0, PSA 32.26, QED 0.56
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1OC(CC)CC
InChIKey: XFFQPEYVHSNGRB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 367.32, ALogP 6.14, HBA 3, HBD 0, PSA 35.01, QED 0.59
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1SC(C)CC
InChIKey: WBPRGCQXFLDPKA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.36, ALogP 6.47, HBA 3, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1CC(CC)CC
InChIKey: BIWJITFTDIQXLE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 365.35, ALogP 6.55, HBA 2, HBD 0, PSA 25.78, QED 0.56
Compound (SMILES): CCc1nc(NC(CC)CC)cnc1-c1ccc(Cl)cc1Cl
InChIKey: LWGSVRCYJDVBSI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 338.28, ALogP 5.61, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CCc1nc(NC(CC)CC)c(F)nc1-c1ccc(Cl)cc1Cl
InChIKey: RHEAQBZSYUZEJR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.27, ALogP 5.75, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): CCc1nc(NC(CC)CC)c(Cl)nc1-c1ccc(Cl)cc1Cl
InChIKey: IBOACTYGAOPPJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 372.73, ALogP 6.27, HBA 3, HBD 1, PSA 37.81, QED 0.65
Compound (SMILES): CCc1nc(NC(CC)CC)c(I)nc1-c1ccc(Cl)cc1Cl
InChIKey: BVPKQHXGXQMARP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 464.18, ALogP 6.22, HBA 3, HBD 1, PSA 37.81, QED 0.52
Compound (SMILES): CCc1nc(NC(CC)CC)c(OC)nc1-c1ccc(Cl)cc1Cl
InChIKey: PZLAKBFDXDARMB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 368.31, ALogP 5.62, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): CCOc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(CC)CC
InChIKey: IDDHMEOCJIYJBM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 382.34, ALogP 6.01, HBA 4, HBD 1, PSA 47.04, QED 0.61
Compound (SMILES): CCCCc1nc(-c2ccc(Cl)cc2Cl)c(CC)nc1NC(CC)CC
InChIKey: CXCXCAAOXWLFFR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 3657 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.39, ALogP 6.96, HBA 3, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): CCc1nc(NC(CC)CC)c(C)nc1-c1ccc(Cl)cc1Cl
InChIKey: JSNDUPYHVNEBAN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.31, ALogP 5.92, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(C)nc1NC(CC)CC
InChIKey: DZAWPVOTMWTAAR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 352.31, ALogP 5.92, HBA 3, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(Cl)cc2Cl)nc1C
InChIKey: IGARRFYCLVMEJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 338.28, ALogP 5.67, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(Cl)cc2Cl)nc1OC
InChIKey: JCUSEPNVGUVELM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.28, ALogP 5.37, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CCC(CC)Nc1nc(OC)c(-c2ccc(Cl)cc2Cl)nc1OC
InChIKey: XGBBOXTWDBQGMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 370.28, ALogP 5.07, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCC(CC)Nc1nc(OC)c(-c2ccc(Cl)cc2Cl)nc1C
InChIKey: JMUFNQGYSHHZBY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 354.28, ALogP 5.37, HBA 4, HBD 1, PSA 47.04, QED 0.76
Compound (SMILES): CCc1nc(-c2ccc(Cl)cc2Cl)c(OC)nc1NC(CC)CC
InChIKey: CZDXCYFFUNLEAG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.31, ALogP 5.62, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): CCc1cc(OC)ccc1-c1nc(OC)c(NC(CC)CC)nc1CC
InChIKey: WFZGCJRWJNFEHN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 357.5, ALogP 4.89, HBA 5, HBD 1, PSA 56.27, QED 0.69
Compound (SMILES): CCc1nc(NC(CC)CC)c(OC)nc1-c1ccc(C(F)(F)F)cc1OC
InChIKey: GZJIZFUBOCBTJD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 397.44, ALogP 5.34, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCc1nc(NC(CC)CC)c(OC)nc1-c1ccc(OC)cc1C(F)(F)F
InChIKey: RRUSGTUVIICDBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.44, ALogP 5.34, HBA 5, HBD 1, PSA 56.27, QED 0.65
Compound (SMILES): CCc1nc(NC(CC)CC)c(OC)nc1-c1ccc(OC(F)F)cc1Cl
InChIKey: VQNHQGVKOHMGHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.87, ALogP 5.57, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)(F)F)cc2OC)nc1OC
InChIKey: PSUFQBRCUSJTDO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of human CRF-1 receptor expressed in human IMR-32 cells assessed as effect on cAMP production by ELISA in presence of 3 nM CRF
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.41, ALogP 4.97, HBA 6, HBD 1, PSA 65.5, QED 0.68
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(C(F)(F)F)cc2OC)nc1OC
InChIKey: NEOHKAIDUNQZGR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.41, ALogP 5.09, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): CCC(CC)Nc1nc(C)c(-c2ccc(OC(F)F)cc2Cl)nc1OC
InChIKey: ZSZUGKYWBNLPED-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 385.84, ALogP 5.32, HBA 5, HBD 1, PSA 56.27, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nc(OC)c(NC(CC)CC)nc2C)c(Cl)c1
InChIKey: VDRMLMFCKUCYPK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 363.89, ALogP 5.11, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CCc1nc(-c2ccc(OC(F)(F)F)cc2OC)c(OC)nc1NC(CC)CC
InChIKey: YFIPDLXBDOAVAO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 413.44, ALogP 5.22, HBA 6, HBD 1, PSA 65.5, QED 0.61
Compound (SMILES): CCc1nc(-c2ccc(OC)cc2Cl)c(OC)nc1NC(CC)CC
InChIKey: XTIZJLIFJASKFU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 363.89, ALogP 4.98, HBA 5, HBD 1, PSA 56.27, QED 0.72
Compound (SMILES): CCc1nc(-c2ccc(OC(F)F)cc2Cl)c(OC)nc1NC(CC)CC
InChIKey: JEUYYAFVEZMKCM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from human CRF-1 receptor expressed in human IMR-32 cells after 2 hrs by scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.87, ALogP 5.57, HBA 5, HBD 1, PSA 56.27, QED 0.6
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LQBGBYVNVDOXSM-ZWJNCWGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1450.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NCCOCCOCCOCCOCCOCCOC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OQMZFBQXIDIBPR-RZYDYOCSSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1538.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CO)NC(=O)[C@@H](CO)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZDNJRHSLDRMWEE-LEOHAIRESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK from gastrin receptor isolated from human tumor tissues
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1448.58
Compound (SMILES): CCN(CC)CCN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(CC2CCCCC2)c2ccccc21
InChIKey: MUEYPSOUIYJFDW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [3H]CCK8 from rat pancreas CCK1 receptor at by liquid scintillation counting
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 505.66, ALogP 4.48, HBA 4, HBD 2, PSA 84.99, QED 0.49
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1I
InChIKey: BJRMDAMJOPZBGQ-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Feline herpesvirus 1
UniProt: P13159
Assay: Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of 1 uM [methyl-3H]dThd after 30 mins by scintillation counting
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 390.08, ALogP -0.97, HBA 6, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Br
InChIKey: ZBQKEEPEYPQFAF-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Feline herpesvirus 1
UniProt: P13159
Assay: Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of 1 uM [methyl-3H]dThd after 30 mins by scintillation counting
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 343.08, ALogP -0.81, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)cc1Cl
InChIKey: VFMXGFVRNQKMTC-WYDQCIBASA-N
Target: Thymidine kinase (SINGLE PROTEIN), Feline herpesvirus 1
UniProt: P13159
Assay: Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of 1 uM [methyl-3H]dThd after 30 mins by scintillation counting
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 298.63, ALogP -0.92, HBA 6, HBD 3, PSA 104.55, QED 0.65
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]c1=O
InChIKey: FKWSSJHRJXJIMZ-ATRFCDNQSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Feline herpesvirus 1
UniProt: P13159
Assay: Inhibition of Feline herpesvirus thymidine kinase assessed as phosphorylation of 1 uM [methyl-3H]dThd after 30 mins by scintillation counting
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 278.21, ALogP -1.27, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): C=C[C@@]1(C)CC[C@](C)(C(C)C)c2cc3c4c(c[nH]c4c21)CC(=O)NC(=O)[C@H](C(C)C)N3C
InChIKey: SRQGZDMVZJYLRF-DOEKTCAHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of [3H]PDBu binding to PKCalpha-C1A domain peptide
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 435.61, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.53
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIKey: RSDXTEAFHPMIAZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): CCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(OC)ccc5[nH]4)c3c2)c1
InChIKey: ILDINYOBGOUNES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.49, ALogP 4.07, HBA 6, HBD 3, PSA 104.4, QED 0.35
Compound (SMILES): COCCNCc1cncc(-c2cnc3[nH]nc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)c3c2)c1
InChIKey: UTUVINWHXMKPTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET kinase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 497.61, ALogP 3.05, HBA 8, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): O=C(Nc1ccccc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: OFSGZMLVVWEIEL-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 472.57, ALogP 4.45, HBA 4, HBD 1, PSA 72.96, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1-c1cnco1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: PPQJNNGPACWMIM-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 457.49, ALogP 3.38, HBA 5, HBD 1, PSA 98.99, QED 0.61
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: KTUAMYOQSDFRNT-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: UWCZAONDTOPWSN-FQCAPJHASA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 467.53, ALogP 3.79, HBA 4, HBD 1, PSA 85.85, QED 0.59
Compound (SMILES): O=C(Nc1cccnc1-c1ccc(Cl)cc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: IMGAQUCILNZHKU-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(Cl)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: VKKSTFWZGBMPED-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1ccccc1Cl)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: BHDJYICBLHHMEY-BSJAROSPSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.97, ALogP 4.44, HBA 4, HBD 1, PSA 85.85, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1cccc(C(F)(F)F)c1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: MMKUQOMGBVUZMS-PTCKQWLISA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 535.53, ALogP 4.8, HBA 4, HBD 1, PSA 85.85, QED 0.49
Compound (SMILES): COc1cccc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)c1
InChIKey: YAZQRROKGKZZDY-RZVHPXSESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 497.56, ALogP 3.79, HBA 5, HBD 1, PSA 95.08, QED 0.54
Compound (SMILES): O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: LETJYZXNYCRDPZ-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 473.56, ALogP 3.85, HBA 5, HBD 1, PSA 85.85, QED 0.58
Compound (SMILES): Cn1cc(-c2ncccc2NC(=O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)C3C2)cn1
InChIKey: NQIWBUPDEBOLPX-LGWYJFNUSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.52, ALogP 2.52, HBA 6, HBD 1, PSA 103.67, QED 0.59
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: TWMLIINATAHGQX-PDYHCXRVSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.51, ALogP 2.91, HBA 5, HBD 1, PSA 90.78, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)c1ccc2c(c1)C(=O)N([C@H]1C[C@@H]1c1ccccc1)C2=O
InChIKey: YRXJEAOFHUPCBR-SQHAQQRYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.52, ALogP 5.76, HBA 3, HBD 1, PSA 66.48, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)CC2C1
InChIKey: JIYIQLIPEXXMKB-JSEKMOOESA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at smoothened expressed in mouse Shh Light2 cells co-expressing Gli-dependent reporter gene assessed as inhibition of Hh pathway
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.56, ALogP 4.86, HBA 2, HBD 1, PSA 55.89, QED 0.61
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)CC2C1
InChIKey: RFQRRILJVOXLPN-PDQYLBCOSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 470.53, ALogP 3.3, HBA 5, HBD 1, PSA 90.78, QED 0.63
Compound (SMILES): O=C(Nc1ccnn1-c1ccccc1)N1CCN2CC(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIKey: ORMFQNXSYVRSHS-LKXRKSRJSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of [125I]-PA cyclopamine from smoothened expressed in african green monkey COS-1 cells after 10 mins by autoradiography
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 470.53, ALogP 2.32, HBA 6, HBD 1, PSA 90.78, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCCNCC1
InChIKey: WARQBAZBLABDHF-BPGUCPLFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 448.39, ALogP 3.52, HBA 3, HBD 3, PSA 70.23, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CCNCC1
InChIKey: WFASZPBKHLDUHV-HXUWFJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 434.37, ALogP 3.13, HBA 3, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): CN1CCC(NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: ZUPXIFLEHOGHDF-OAQYLSRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 448.39, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.68
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: XVDNAPHFUWFPSO-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.5495 nM (pChEMBL 9.260000228881836)
Descriptors: MW 491.46, ALogP 3.02, HBA 4, HBD 2, PSA 64.68, QED 0.5
Compound (SMILES): CN(C)CC1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: UXZOCCSROTXLOC-HSZRJFAPSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 476.45, ALogP 4.06, HBA 3, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CN(C)CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: MECCMAZCQYVXEK-HXUWFJFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.38, ALogP 3.33, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CN(C)CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: PKNDVVOXKCCKCX-OAQYLSRUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 462.42, ALogP 3.82, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIKey: OHJDVUZDEXLUBK-GOSISDBHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 393.31, ALogP 3.79, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NCCCO
InChIKey: FJSRYIOGYAKWJT-GOSISDBHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.31, ALogP 2.76, HBA 3, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C(NCCCO)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1(c2ccc(Cl)cc2)CC1
InChIKey: KUXHAMKNCQITFC-LJQANCHMSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 435.35, ALogP 3.25, HBA 3, HBD 3, PSA 78.43, QED 0.53
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1
InChIKey: ABHSNXHLVROVOT-DNVJHFABSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 476.45, ALogP 4.25, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WQWVVKJIHZFVMY-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 502.49, ALogP 4.74, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)C2(c3ccc(Cl)cc3)CC2)C(=O)N[C@H]2CC[C@H](N(C)C)CC2)cc1
InChIKey: VTPSMJSGADIFSS-VDKIKQQVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 498.07, ALogP 4.1, HBA 4, HBD 2, PSA 70.67, QED 0.55
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2(c3ccc(Cl)cc3)CC2)CC1
InChIKey: SPSXNAYVNBCTCW-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(Cl)cc3)CCC2)CC1
InChIKey: USBNVBFKOBGYCV-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.0955 nM (pChEMBL 10.020000457763672)
Descriptors: MW 516.51, ALogP 5.13, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CCC2)CC1
InChIKey: CEJFUNQKPFTDBG-UBFVSLLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 500.06, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.56
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CCCC2)CC1
InChIKey: SRXZYOHFALAFAK-TWJOJJKGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.03715 nM (pChEMBL 10.430000305175781)
Descriptors: MW 514.09, ALogP 5.01, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): CN(C)[C@H]1CC[C@H](NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2(c3ccc(F)cc3)CC2)CC1
InChIKey: ANLGSZHSYWTWCO-WXFUMESZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 486.03, ALogP 4.23, HBA 3, HBD 2, PSA 61.44, QED 0.59