lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(c2cccc(CNc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: BLNOQDIJOUQSBO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.52, ALogP 5.53, HBA 4, HBD 1, PSA 39.72, QED 0.54
Compound (SMILES): COC1(c2cccc(CNc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: MVOJRCPNRMAZTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 437.97, ALogP 6.18, HBA 4, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COC1(c2cccc(CNc3cc(Cl)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: ULQIXNNBCPCBFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.97, ALogP 6.18, HBA 4, HBD 1, PSA 39.72, QED 0.46
Compound (SMILES): COC1(c2cccc(CNc3cc(C)ccc3OCc3ccccc3)c2)CCOCC1
InChIKey: NGGVYDTUHQDIHZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.55, ALogP 5.84, HBA 4, HBD 1, PSA 39.72, QED 0.5
Compound (SMILES): COC1(c2cccc(CNc3ccc([N+](=O)[O-])cc3OCc3ccccc3)c2)CCOCC1
InChIKey: FHXVUPSSYZRGCU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.52, ALogP 5.44, HBA 6, HBD 1, PSA 82.86, QED 0.35
Compound (SMILES): COC1(c2cccc(COc3ccccc3OCc3ccccc3)c2)CCOCC1
InChIKey: LMFJAGUTULBTEC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.51, ALogP 5.5, HBA 4, HBD 0, PSA 36.92, QED 0.5
Compound (SMILES): COC1(c2cccc(COc3ccc(Cl)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: KMKLLICJOBGWGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.95, ALogP 6.15, HBA 4, HBD 0, PSA 36.92, QED 0.42
Compound (SMILES): COC1(c2cccc(COc3ccc(Br)cc3OCc3ccccc3)c2)CCOCC1
InChIKey: ZNOFUECSUAGUDH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.4, ALogP 6.26, HBA 4, HBD 0, PSA 36.92, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(OCc2cccc(C3(OC)CCOCC3)c2)c(OCc2ccccc2)c1
InChIKey: JFDYMAYITSPEBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as PGF2alpha level by EIA
Measurement: IC50 = 44200 nM (pChEMBL 4.360000133514404)
Descriptors: MW 476.57, ALogP 5.67, HBA 6, HBD 0, PSA 63.22, QED 0.35
Compound (SMILES): Cc1ccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NCC2CC2)cc1
InChIKey: XNJBTVHXVHMAON-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 490.6, ALogP 3, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NCC2CC2)cc1
InChIKey: HSRUDFFKHXRWDU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 506.6, ALogP 2.7, HBA 8, HBD 1, PSA 94.92, QED 0.4
Compound (SMILES): O=C(Cn1c(-c2ccc(Cl)cc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: KMMIYFABPRPGMU-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.02, ALogP 3.34, HBA 7, HBD 1, PSA 85.69, QED 0.42
Compound (SMILES): O=C(Cn1c(-c2ccc(F)cc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: OTZWFHDNRCNYJO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.57, ALogP 2.83, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): Cc1ccccc1-c1nc2ccc(OCCCN3CCOCC3)cc2c(=O)n1CC(=O)NCC1CC1
InChIKey: MHXHTRGJBGDKFZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 490.6, ALogP 3, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NCC2CC2)c1
InChIKey: UWBCXXUNZDKNBI-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 490.6, ALogP 3, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NCC2CC2)c1
InChIKey: IVHDKTQWYKESAJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 506.6, ALogP 2.7, HBA 8, HBD 1, PSA 94.92, QED 0.4
Compound (SMILES): O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: YKTYWHKSRXLXIJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 511.02, ALogP 3.34, HBA 7, HBD 1, PSA 85.69, QED 0.42
Compound (SMILES): O=C(Cn1c(-c2cccc(F)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: MWQDUEZDGLCKKZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.57, ALogP 2.83, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): O=C(NOCCO)c1cc(CNOCCO)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: DJOJPILWCZHRPY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 541.26, ALogP 2.12, HBA 7, HBD 5, PSA 112.08, QED 0.17
Compound (SMILES): CON(Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F)C(C)=O
InChIKey: LAZITVJAEQUUPV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.27, ALogP 3.02, HBA 6, HBD 3, PSA 100.13, QED 0.25
Compound (SMILES): O=C(NOCCO)c1cc(CN2OCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: YFALDKOPSLRMJM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition Assay: Inhibition assay using MEK kinase.
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 551.26, ALogP 2.77, HBA 6, HBD 3, PSA 100.13, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc2[nH]nc(-c3cc4ccc(C)cc4[nH]3)c2c1
InChIKey: UPVXGLWFBOVORC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 304.35, ALogP 3.98, HBA 2, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COCC(=O)Nc1ccc2[nH]nc(-c3cc4ccc(C)cc4[nH]3)c2c1
InChIKey: CJSHFFJGWBKZBV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.38, ALogP 3.6, HBA 3, HBD 3, PSA 82.8, QED 0.53
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)CN(C)C)cc34)[nH]c2c1
InChIKey: VRSZUJMYAOBAFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 347.42, ALogP 3.52, HBA 3, HBD 3, PSA 76.81, QED 0.53
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)C5CCCCC5)cc34)[nH]c2c1
InChIKey: QUPIETWSIKUUJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 372.47, ALogP 5.54, HBA 2, HBD 3, PSA 73.57, QED 0.44
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)C5CCOCC5)cc34)[nH]c2c1
InChIKey: SSOTUBJGKHKUND-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.44, ALogP 4.38, HBA 3, HBD 3, PSA 82.8, QED 0.5
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccccc5)cc34)[nH]c2c1
InChIKey: QZWQSFRWHQYAPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 366.42, ALogP 5.27, HBA 2, HBD 3, PSA 73.57, QED 0.41
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccc(C#N)cc5)cc34)[nH]c2c1
InChIKey: MPJADJXHBJGMBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.43, ALogP 5.14, HBA 3, HBD 3, PSA 97.36, QED 0.4
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccco5)cc34)[nH]c2c1
InChIKey: ULUAYOBDLMUTSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.39, ALogP 4.86, HBA 3, HBD 3, PSA 86.71, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIKey: UQRIMCUKFXGELM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 290.33, ALogP 3.67, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): COCC(=O)Nc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1
InChIKey: KTUFSKAFSWAPTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.35, ALogP 3.3, HBA 3, HBD 3, PSA 82.8, QED 0.54
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1)C1CCCCC1
InChIKey: QBIHSSLMLQHEII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.45, ALogP 5.23, HBA 2, HBD 3, PSA 73.57, QED 0.47
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3cc4ccccc4[nH]3)c2c1)c1ccccc1
InChIKey: RWLZTTKHKSKAAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 352.4, ALogP 4.96, HBA 2, HBD 3, PSA 73.57, QED 0.43
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4ccc(NC(C)=O)cc34)[nH]c2c1
InChIKey: LQAWCPRIHBVXMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 320.35, ALogP 3.68, HBA 3, HBD 3, PSA 82.8, QED 0.54
Compound (SMILES): COCC(=O)Nc1ccc2[nH]nc(-c3cc4ccc(OC)cc4[nH]3)c2c1
InChIKey: YSNCRCSEVXISFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 350.38, ALogP 3.3, HBA 4, HBD 3, PSA 92.03, QED 0.51
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4ccc(NC(=O)C5CCCCC5)cc34)[nH]c2c1
InChIKey: VQBZUTUNCZBSBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.47, ALogP 5.24, HBA 3, HBD 3, PSA 82.8, QED 0.45
Compound (SMILES): COc1ccc2cc(-c3n[nH]c4ccc(NC(=O)c5ccccc5)cc34)[nH]c2c1
InChIKey: XFOTZIAWBBSVQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 4.97, HBA 3, HBD 3, PSA 82.8, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc4ccc(C)cc4[nH]3)n[nH]c2c1
InChIKey: MLKKAMDCGUDSAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 304.35, ALogP 3.98, HBA 2, HBD 3, PSA 73.57, QED 0.52
Compound (SMILES): COCC(=O)Nc1ccc2c(-c3cc4ccc(C)cc4[nH]3)n[nH]c2c1
InChIKey: BKFWMHRPXMIQPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.38, ALogP 3.6, HBA 3, HBD 3, PSA 82.8, QED 0.53
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cc(NC(=O)C5CCCCC5)ccc34)[nH]c2c1
InChIKey: OXYQYPAUFLWFAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.47, ALogP 5.54, HBA 2, HBD 3, PSA 73.57, QED 0.44
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4cc(NC(=O)c5ccccc5)ccc34)[nH]c2c1
InChIKey: KKMQPVLYRUZCTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.42, ALogP 5.27, HBA 2, HBD 3, PSA 73.57, QED 0.41
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(C)(=O)=O)cc34)[nH]c2c1
InChIKey: VRVIQMRNWDXRIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 340.41, ALogP 3.39, HBA 3, HBD 3, PSA 90.64, QED 0.53
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5ccccc5)cc34)[nH]c2c1
InChIKey: VNLPGSKDUJXIKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 402.48, ALogP 4.82, HBA 3, HBD 3, PSA 90.64, QED 0.4
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5ccccc5F)cc34)[nH]c2c1
InChIKey: QIWDXGPRFAMDOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 420.47, ALogP 4.96, HBA 3, HBD 3, PSA 90.64, QED 0.38
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cccc(F)c5)cc34)[nH]c2c1
InChIKey: WQDGGGUMBKOFQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 420.47, ALogP 4.96, HBA 3, HBD 3, PSA 90.64, QED 0.38
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc34)[nH]c2c1
InChIKey: NIPVKWUEIRPSLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.47, ALogP 4.96, HBA 3, HBD 3, PSA 90.64, QED 0.38
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)c1
InChIKey: UVPRFISHLVCTFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 432.51, ALogP 4.83, HBA 4, HBD 3, PSA 99.87, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)cc1
InChIKey: MZNVLJPQBQLFSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.51, ALogP 4.83, HBA 4, HBD 3, PSA 99.87, QED 0.37
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5c(C)noc5C)cc34)[nH]c2c1
InChIKey: JJLKCRKCPULHMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 421.48, ALogP 4.43, HBA 5, HBD 3, PSA 116.67, QED 0.4
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5cn(C)cn5)cc34)[nH]c2c1
InChIKey: HYFOPUFXONUVJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 406.47, ALogP 3.55, HBA 5, HBD 3, PSA 108.46, QED 0.42
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5ncn(C)c5C)cc34)[nH]c2c1
InChIKey: SXWKGTHRKXOKPB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 420.5, ALogP 3.86, HBA 5, HBD 3, PSA 108.46, QED 0.41
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5c(C)nn(C)c5C)cc34)[nH]c2c1
InChIKey: XBKNXSUAAUFEJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 434.53, ALogP 4.17, HBA 5, HBD 3, PSA 108.46, QED 0.39
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NS(=O)(=O)c5sc(C)nc5C)cc34)[nH]c2c1
InChIKey: UKDSTGXCKQSPPU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.55, ALogP 4.89, HBA 5, HBD 3, PSA 103.53, QED 0.37
Compound (SMILES): CCNC(=O)Nc1ccc2[nH]nc(-c3cc4ccc(C)cc4[nH]3)c2c1
InChIKey: DHGXDLWTMDTFHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 333.4, ALogP 4.16, HBA 2, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)NC5CCCCC5)cc34)[nH]c2c1
InChIKey: VLCLQRAVZXNYPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 387.49, ALogP 5.47, HBA 2, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)Nc5ccccc5)cc34)[nH]c2c1
InChIKey: PTXCIGRIVGVTTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 381.44, ALogP 5.66, HBA 2, HBD 4, PSA 85.6, QED 0.32
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)Nc5c(C)noc5C)cc34)[nH]c2c1
InChIKey: QDLVVVNAGFJUMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.44, ALogP 5.27, HBA 4, HBD 4, PSA 111.63, QED 0.33
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)NCc5ccccc5)cc34)[nH]c2c1
InChIKey: XABHPAUCDVQCIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 395.47, ALogP 5.34, HBA 2, HBD 4, PSA 85.6, QED 0.33
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(=O)NCc5ccco5)cc34)[nH]c2c1
InChIKey: VPCYKVAPRAETDI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.43, ALogP 4.93, HBA 3, HBD 4, PSA 98.74, QED 0.35
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(C)C)cc34)[nH]c2c1
InChIKey: SYGQAWQJZPECRH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 304.4, ALogP 4.84, HBA 2, HBD 3, PSA 56.5, QED 0.51
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NCC(C)C)cc34)[nH]c2c1
InChIKey: DQGPZBDEZLETHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.42, ALogP 5.09, HBA 2, HBD 3, PSA 56.5, QED 0.49
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCC5)cc34)[nH]c2c1
InChIKey: SLAQUMZZEPCWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.41, ALogP 4.98, HBA 2, HBD 3, PSA 56.5, QED 0.5
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCCCC5)cc34)[nH]c2c1
InChIKey: XQZYLNRYUFJJOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 344.46, ALogP 5.76, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCC(c6ccccc6)CC5)cc34)[nH]c2c1
InChIKey: NWOMBJXKZSVGLP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.56, ALogP 7.16, HBA 2, HBD 3, PSA 56.5, QED 0.29
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NCC5CCCCC5)cc34)[nH]c2c1
InChIKey: KSTIWTXZVDXEBN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 358.49, ALogP 6.01, HBA 2, HBD 3, PSA 56.5, QED 0.42
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NCc5ccccc5)cc34)[nH]c2c1
InChIKey: DEDAWVUJRZIKFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.44, ALogP 5.63, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCNCC5)cc34)[nH]c2c1
InChIKey: HOVIRZRWYMMTJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.45, ALogP 4.18, HBA 3, HBD 4, PSA 68.53, QED 0.45
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCN(C)CC5)cc34)[nH]c2c1
InChIKey: QDHNXQVLJYGUNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.48, ALogP 4.53, HBA 3, HBD 3, PSA 59.74, QED 0.5
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCN(Cc6ccccc6)CC5)cc34)[nH]c2c1
InChIKey: DWXFUBUNKOCZDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.58, ALogP 6.1, HBA 3, HBD 3, PSA 59.74, QED 0.31
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)CC1
InChIKey: IDRFTNZFOBWQKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 387.49, ALogP 4.44, HBA 3, HBD 3, PSA 76.81, QED 0.49
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCCNC5)cc34)[nH]c2c1
InChIKey: FDGMBQPEHIDLGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.45, ALogP 4.18, HBA 3, HBD 4, PSA 68.53, QED 0.45
Compound (SMILES): O=C(Cn1c(-c2cccnc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: YCZCNGDNZIIBCO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 477.57, ALogP 2.09, HBA 8, HBD 1, PSA 98.58, QED 0.45
Compound (SMILES): O=C(Cn1c(-c2ccncc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: XALFVFWEBITECD-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 477.57, ALogP 2.09, HBA 8, HBD 1, PSA 98.58, QED 0.45
Compound (SMILES): O=C(Cn1c(-c2cccs2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: LPRDHENBVYUTLL-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 482.61, ALogP 2.75, HBA 8, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): O=C(Cn1c(-c2ccsc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: JNTLKHDLYVGZRH-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.61, ALogP 2.75, HBA 8, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): O=C(Cn1c(-c2ccoc2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: MTGXXINZSSDSCG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 466.54, ALogP 2.28, HBA 8, HBD 1, PSA 98.83, QED 0.46
Compound (SMILES): O=C(Cn1c(-c2c[nH]c3ccccc23)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: QYVWOXVNPNIQLN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 515.61, ALogP 3.17, HBA 7, HBD 2, PSA 101.48, QED 0.31
Compound (SMILES): O=C(Cn1c(-c2cnc3ccccc3c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NCC1CC1
InChIKey: OMDNPWZIEXQMDB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.63, ALogP 3.24, HBA 8, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): CNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: BZKVOBBYRMVGNZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.54, ALogP 1.92, HBA 8, HBD 1, PSA 94.92, QED 0.48
Compound (SMILES): CNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: JEXWYEKVZPTWAC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 470.96, ALogP 2.56, HBA 7, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): CCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: YTRSPCNLALZVEX-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 480.57, ALogP 2.31, HBA 8, HBD 1, PSA 94.92, QED 0.45
Compound (SMILES): CCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: IOURICJRASUOGW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 484.98, ALogP 2.95, HBA 7, HBD 1, PSA 85.69, QED 0.47
Compound (SMILES): CCCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: IWDDSZCVBMICFY-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 494.59, ALogP 2.7, HBA 8, HBD 1, PSA 94.92, QED 0.41
Compound (SMILES): CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: YZQGEPVWSMEEEV-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.01, ALogP 3.34, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NC2CC2)c1
InChIKey: QOHMSPNBUSKWFR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.58, ALogP 2.45, HBA 8, HBD 1, PSA 94.92, QED 0.43
Compound (SMILES): O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O)NC1CC1
InChIKey: UGGRMJUDVVTHRR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 497, ALogP 3.1, HBA 7, HBD 1, PSA 85.69, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: SPMGOHWKGBMMPW-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 494.59, ALogP 2.7, HBA 8, HBD 1, PSA 94.92, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: MNGVSJCVDCESBM-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.01, ALogP 3.34, HBA 7, HBD 1, PSA 85.69, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCOCC4)cc3c(=O)n2CC(=O)N(C)C)c1
InChIKey: CNXAGCRHMREPOS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 480.57, ALogP 2.26, HBA 8, HBD 0, PSA 86.13, QED 0.43
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCOCC3)cc2c1=O
InChIKey: HGOBCSOGAITROR-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.98, ALogP 2.91, HBA 7, HBD 0, PSA 76.9, QED 0.46
Compound (SMILES): CNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: KKSLEPUCTFYFJN-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 464.57, ALogP 3.07, HBA 7, HBD 1, PSA 85.69, QED 0.49
Compound (SMILES): CNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MHTCXZXUAVEKNS-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 468.99, ALogP 3.72, HBA 6, HBD 1, PSA 76.46, QED 0.51
Compound (SMILES): CCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: XVULSUYNMWJNRC-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 478.59, ALogP 3.46, HBA 7, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): CCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: UUXHAAPJVRMKIG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 483.01, ALogP 4.11, HBA 6, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): CCCNC(=O)Cn1c(-c2cccc(OC)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: FALIVPNWLGOVPG-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.41
Compound (SMILES): CCCNC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MKFHRIIQGRHURB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.42
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC2CC2)c1
InChIKey: SYAMZQQTGVDMEF-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 490.6, ALogP 3.61, HBA 7, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): O=C(Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O)NC1CC1
InChIKey: PKDXJJLJZIJIKB-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.02, ALogP 4.25, HBA 6, HBD 1, PSA 76.46, QED 0.45
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1
InChIKey: NQOZPTYIJQUKTJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 492.62, ALogP 3.85, HBA 7, HBD 1, PSA 85.69, QED 0.43
Compound (SMILES): CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: MOMPUOVKLQCIDO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 497.04, ALogP 4.5, HBA 6, HBD 1, PSA 76.46, QED 0.44
Compound (SMILES): COc1cccc(-c2nc3ccc(OCCCN4CCCCC4)cc3c(=O)n2CC(=O)N(C)C)c1
InChIKey: QOMSQCBWUZPBGJ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.59, ALogP 3.42, HBA 7, HBD 0, PSA 76.9, QED 0.44
Compound (SMILES): CN(C)C(=O)Cn1c(-c2cccc(Cl)c2)nc2ccc(OCCCN3CCCCC3)cc2c1=O
InChIKey: LYRCALYMAJHYFO-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human V1b receptor expressed in CHO cells co-expressing VIP-luciferase by whole cell binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.01, ALogP 4.06, HBA 6, HBD 0, PSA 67.67, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BVTIKDNYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: SIAQPNFTQQNHGO-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 623.72, ALogP 7.16, HBA 6, HBD 3, PSA 91.32, QED 0.14
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-UTFOIKDDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BXMZVQRASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(CC2CC[C@H]([C@@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-AIMSQHAUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 1307 nM (pChEMBL 5.880000114440918)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-QTKNLHBISA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15