lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1c(C(Nc2cccnc2)c2ccsc2)ccc2cccnc12
InChIKey: KSWFNFIKRRTNCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.42, ALogP 4.6, HBA 5, HBD 2, PSA 58.04, QED 0.57
Compound (SMILES): O=C1C(Sc2ncn[nH]2)=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc21
InChIKey: MJZRFSPMMFHWTB-UDWIEESQSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 402.48, ALogP 2.92, HBA 7, HBD 1, PSA 105.14, QED 0.72
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncc[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: NLEDJQSTADSKAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 403.51, ALogP 4.28, HBA 6, HBD 3, PSA 95.08, QED 0.43
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(C#N)nn23)c(OC)c1
InChIKey: ZGPYOITZBPLLPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 490.6, ALogP 4.68, HBA 8, HBD 0, PSA 81.25, QED 0.41
Compound (SMILES): COc1cc(C)cc(OC)c1-c1cccc2c(N(CC3CCOCC3)CC3CC3)c(OC)nn12
InChIKey: HVIGQBJIPSWMAJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 465.59, ALogP 4.98, HBA 7, HBD 0, PSA 57.46, QED 0.44
Compound (SMILES): COc1cc(C)cc(OC)c1-c1cccc2c(N(CC3CCOCC3)CC3CC3)c(SC)nn12
InChIKey: GLCPMZUCWSDDSO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 481.66, ALogP 5.69, HBA 7, HBD 0, PSA 48.23, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CC4)CC4COCCO4)c(SC)nn23)c(OC)c1
InChIKey: AQWYSBBQJKLCHB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 513.66, ALogP 4.52, HBA 9, HBD 0, PSA 66.69, QED 0.35
Compound (SMILES): COCCN(CC1CCOCC1)c1c(SC)nn2c(-c3c(OC)cc(COC)cc3OC)cccc12
InChIKey: ROAPGOPOUSBJIB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 515.68, ALogP 4.77, HBA 9, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): Cc1ccccc1-c1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ncnc(NC[C@@H]3CCCO3)c12
InChIKey: ZYYFHBOZYXOLIQ-DEOSSOPVSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 497.64, ALogP 5.67, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): Fc1ccccc1-c1c(-c2ccc(OCCN3CCCC3)cc2)[nH]c2ncnc(NC[C@@H]3CCCO3)c12
InChIKey: OHODOVUZCVKHQS-QFIPXVFZSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 501.61, ALogP 5.5, HBA 6, HBD 2, PSA 75.3, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIKey: RHDMCDPPAAUUMD-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.69, ALogP 5.45, HBA 7, HBD 2, PSA 66.07, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCS4)c3c2-c2ccccc2)cc1
InChIKey: IHWDTUMEQRTNBN-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 kinase (unknown origin)
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 492.67, ALogP 5.72, HBA 8, HBD 1, PSA 63.42, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)[nH]c3ncnc(NCC4SCCS4)c23)cc1
InChIKey: ZJLXSIPWULUCRJ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by ELISA
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 517.72, ALogP 5.98, HBA 7, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4CCCS4)c3c2-c2ccccc2)cc1
InChIKey: BZMLKWKLFHIRRE-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.63, ALogP 5.8, HBA 7, HBD 1, PSA 63.42, QED 0.33
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4OCCO4)c3c2-c2ccccc2)cc1
InChIKey: RBMXXAYEOZTELQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.53, ALogP 4.28, HBA 8, HBD 1, PSA 81.88, QED 0.4
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NC[C@@H]4CCCCS4)c3c2-c2ccccc2)cc1
InChIKey: ZUJAJGNSLCYVFZ-QHCPKHFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 488.66, ALogP 6.19, HBA 7, HBD 1, PSA 63.42, QED 0.3
Compound (SMILES): CN(C)CCOc1ccc(-c2oc3ncnc(NCC4SCCCS4)c3c2-c2ccccc2)cc1
InChIKey: SIVPBZNKCSZTPW-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 506.7, ALogP 6.11, HBA 8, HBD 1, PSA 63.42, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@@H]4CC[C@H]4O)c3c2-c2ccccc2)cc1
InChIKey: KETKNUMQXCOGMK-RBBKRZOGSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 457.58, ALogP 4.42, HBA 6, HBD 3, PSA 86.3, QED 0.35
Compound (SMILES): CO[C@@H]1CC[C@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: IZQHOXWWRDCUSH-JTHBVZDNSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 471.61, ALogP 5.07, HBA 6, HBD 2, PSA 75.3, QED 0.34
Compound (SMILES): CN(C)CCOc1ccc(-c2[nH]c3ncnc(NC[C@H]4CCC[C@H]4O)c3c2-c2ccccc2)cc1
InChIKey: NZNPFJXXZSFJKB-FYYLOGMGSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 471.61, ALogP 4.81, HBA 6, HBD 3, PSA 86.3, QED 0.32
Compound (SMILES): CO[C@@H]1CCC[C@@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: KKSRNTGKGARSOI-ISKFKSNPSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.63, ALogP 5.46, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): CO[C@@H]1CCC[C@H]1CNc1ncnc2[nH]c(-c3ccc(OCCN(C)C)cc3)c(-c3ccccc3)c12
InChIKey: KKSRNTGKGARSOI-LADGPHEKSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O54967
Assay: Inhibition of ACK1 in mouse C8 cells assessed as decrease in cell viability after 20 to 24 hrs
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 485.63, ALogP 5.46, HBA 6, HBD 2, PSA 75.3, QED 0.31
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)CNC(=O)Cc2cccc(Cl)c2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey: SOELMXQXNJUEDK-AFFHVSIGSA-K
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 643.02, ALogP -1.95, HBA 13, HBD 5, PSA 267.46, QED 0.15
Compound (SMILES): CC(=O)N(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])Cc1ccccc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UJZYEGYTAQEUFO-YZSCBSLTSA-J
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 732.7, ALogP -2.72, HBA 16, HBD 5, PSA 322.27, QED 0.08
Compound (SMILES): CC(=O)N(CCc1ccccc1)CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: DQNRVUIZGJEXNW-PRCKMTIZSA-J
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 746.72, ALogP -2.68, HBA 16, HBD 5, PSA 322.27, QED 0.08
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: BZUAFBNQVRCTLQ-DIIBWTQTSA-I
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 728.66, ALogP -4.06, HBA 17, HBD 6, PSA 359.57, QED 0.05
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YSDOFBBEAYKWOA-UNUHPMSBSA-I
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 756.71, ALogP -3.28, HBA 17, HBD 6, PSA 359.57, QED 0.05
Compound (SMILES): CCN(CC(=O)NCCO[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])C(=O)CCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YFPPRLZLAHARKL-AVZUXSATSA-I
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Binding affinity to VEGF by surface plasmon resonance-based solution affinity assay
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 878.9, ALogP -1.98, HBA 19, HBD 6, PSA 385.87, QED 0.04
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccccc2)cc1
InChIKey: LMWPQPVQIFNCPV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 78200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 349.44, ALogP 1.94, HBA 5, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: MDPPXDRCGARZBD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 45500 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.88, ALogP 2.59, HBA 5, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: BSVYAVGKELKMSW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.43, ALogP 2.07, HBA 5, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): Cc1ccc(C2SCC(=O)N2Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QMKYHZIVDAMYDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.46, ALogP 2.24, HBA 5, HBD 2, PSA 92.5, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ILOGYBHIWAHFOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 417.43, ALogP 2.95, HBA 5, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccccc2)cc1
InChIKey: PJKOOUPYJZGOQE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.45, ALogP 2.69, HBA 5, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: XYOHSAWSBRCVQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 366.44, ALogP 2.83, HBA 5, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(NN2C(=O)CSC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: MLWJETUPDUDOTM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 assessed as inhibition of PGF2alpha production from PGH2 by enzyme immunoassay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.45, ALogP 3.71, HBA 5, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: GSCVYTUEFYPEHY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 398.5, ALogP 4.84, HBA 7, HBD 1, PSA 68, QED 0.46
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: XETRNBBNUVDOJG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7.01 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: RNKGUQCZUZXJAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1
InChIKey: DSKSACIENVKOMV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): COc1cccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)c1
InChIKey: ZJHPTJJPYYJHCT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 428.52, ALogP 4.84, HBA 8, HBD 1, PSA 77.23, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(OC(F)(F)F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: KXQAYIADFSNSAJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(C#N)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: CBDNDJPIMQLOAF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 9.26 nM (pChEMBL 8.029999732971191)
Descriptors: MW 423.51, ALogP 4.71, HBA 8, HBD 1, PSA 91.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(F)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: PNNHSDGMXFKVRN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(Cl)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: NVUCXTBAGHPGKH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1
InChIKey: ZIFZTQMNCSFVKL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 8.75 nM (pChEMBL 8.0600004196167)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): COc1ccc(CNc2nc(-c3cccc(C)n3)c(-c3ccc4ncnn4c3)s2)cc1
InChIKey: IJHZZNGTHXCEFT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 428.52, ALogP 4.84, HBA 8, HBD 1, PSA 77.23, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(OC(F)(F)F)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: CPYLRRTWXCUAOG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 60.9 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(C#N)cc3)sc2-c2ccc3ncnn3c2)n1
InChIKey: PRPWREAEINLLOR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.51, ALogP 4.71, HBA 8, HBD 1, PSA 91.79, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3F)sc2-c2ccc3ncnn3c2)n1
InChIKey: JQZGDZPOTURSKE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 416.49, ALogP 4.97, HBA 7, HBD 1, PSA 68, QED 0.44
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3Cl)sc2-c2ccc3ncnn3c2)n1
InChIKey: YTBQDRNYIQRKTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 432.94, ALogP 5.49, HBA 7, HBD 1, PSA 68, QED 0.4
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3C)sc2-c2ccc3ncnn3c2)n1
InChIKey: OXVQEZJDLGHTQA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 412.52, ALogP 5.14, HBA 7, HBD 1, PSA 68, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccccc3OC(F)(F)F)sc2-c2ccc3ncnn3c2)n1
InChIKey: AIQDEVOVNXQXKX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 482.49, ALogP 5.73, HBA 8, HBD 1, PSA 77.23, QED 0.33
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(F)c3F)sc2-c2ccc3ncnn3c2)n1
InChIKey: NLIQPLLQHGVUIO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(F)c(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: VXRUZPWNIPZAQV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 7.43 nM (pChEMBL 8.130000114440918)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cc(F)cc(F)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: VBECRVQGKLDJIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 434.48, ALogP 5.11, HBA 7, HBD 1, PSA 68, QED 0.42
Compound (SMILES): Cc1cccc(-c2nc(NCc3cccc(Cl)c3Cl)sc2-c2ccc3ncnn3c2)n1
InChIKey: MHWCSGRDASEMOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.39, ALogP 6.14, HBA 7, HBD 1, PSA 68, QED 0.34
Compound (SMILES): Cc1cccc(-c2nc(NCc3ccc(Cl)c(Cl)c3)sc2-c2ccc3ncnn3c2)n1
InChIKey: JLZZQIDAVCRRTQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells using casein as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.39, ALogP 6.14, HBA 7, HBD 1, PSA 68, QED 0.34
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(Cl)ccc1O
InChIKey: NXDGLRGDIKDWIF-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced cytosolic calcium influx preincubated for 30 mins followed by ATP addition by Fluo-4 AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.13, ALogP 3.95, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1O
InChIKey: QCRAHGZZLAXPCG-UHFFFAOYSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera) expressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx pre-incubated for 30 mins before ATP stimulation by FLIPR assay relative to control
Measurement: IC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 315.68, ALogP 4.32, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccn2)c(O)c2ccccc12)c1cccs1
InChIKey: DHIIVFHPLGDUMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.53, ALogP 4.95, HBA 6, HBD 2, PSA 79.29, QED 0.45
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ccccc2)c(O)c2ccccc12)c1cccs1
InChIKey: ANWROCYWIBTMKJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 413.55, ALogP 5.56, HBA 5, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cnn[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: OANJUWFWDZRXNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.5, ALogP 3.68, HBA 7, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)Nc3cc(Sc4ncn[nH]4)c(O)c4ccccc34)ccc21
InChIKey: NAVKTDFSZKJQOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 481.56, ALogP 3.52, HBA 7, HBD 3, PSA 128.28, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(C(F)(F)F)cc1
InChIKey: RQHQZLZCASMJHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.47, ALogP 4.63, HBA 6, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CCCCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIKey: LVJCKPZDRABPJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.64, ALogP 5.7, HBA 6, HBD 3, PSA 107.97, QED 0.22
Compound (SMILES): CCCCCCCCS(=O)(=O)Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12
InChIKey: YXFRXGMTQARJCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 434.59, ALogP 4.92, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1c(F)ccc(N(Cc2ccccc2)Cc2ccccc2)c1F
InChIKey: KGWFUHCYDZOQBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 629.71, ALogP 7.1, HBA 7, HBD 3, PSA 111.21, QED 0.14
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XUZIRLCQDOZFAE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 488.42, ALogP 4.31, HBA 6, HBD 3, PSA 107.97, QED 0.17
Compound (SMILES): O=C1CCC(=O)N1c1ccc(F)c(S(=O)(=O)Nc2cc(Sc3ncn[nH]3)c(O)c3ccccc23)c1F
InChIKey: SMOHLYVXOWCTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 531.52, ALogP 3.55, HBA 8, HBD 3, PSA 145.35, QED 0.25
Compound (SMILES): CNC(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: MZBCQWLYUQJXKA-KRWDZBQOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human recombinant NOP receptor expressed in CHO cells after 60 mins by microbeta scintillation counting
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 420.53, ALogP 3.5, HBA 4, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2
InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 401.55, ALogP 4.37, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): CNC(=O)Cn1c(=O)n(C2CCN([C@@H]3Cc4cccc5cccc3c45)CC2)c2ccccc21
InChIKey: PJANMOWVUZBDQF-XMMPIXPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 440.55, ALogP 3.64, HBA 5, HBD 1, PSA 59.27, QED 0.53
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(Cc3cccc4ccccc34)CC2)C1=O
InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 443.55, ALogP 3.65, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccc(F)cc12
InChIKey: JCRHKNSIOZXKIA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 403.52, ALogP 3.05, HBA 5, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1ccsc12)Cn1cccn1
InChIKey: JEMCPFWOAWEARU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 388.54, ALogP 2.21, HBA 6, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CN(C)C(=O)C(CN1CCC2(CC1)OCCc1ccsc12)Cn1cccn1.O=C(O)C(O)C(O)C(=O)O
InChIKey: RZXKPGPHLKAYBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 388.54, ALogP 2.21, HBA 6, HBD 0, PSA 50.6, QED 0.79
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: YWGYOBHYPGNKAP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 433.02, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1ccsc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: GQHAFPRAEBQDPY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]Nociceptin from human recombinant NOP receptor expressed in CHO cells by scintillation counter
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.02, ALogP 4.21, HBA 4, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: FARHIIJFUHOBIH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 416.56, ALogP 3.7, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CN(C)C(=O)C(Cc1c(F)cccc1F)CN1CCC2(CC1)OCCc1ccsc12
InChIKey: LGAFQVJAALNXTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: GBQBCAWPXMRGMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 467.46, ALogP 4.87, HBA 4, HBD 0, PSA 32.78, QED 0.63
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(Cl)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: IAJRQPVDELSPGT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C)C(=O)C(Cc1ccccc1Cl)CN1CCC2(CC1)OCCc1cc(F)sc12
InChIKey: RUKSKNXOEXKBPC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 451.01, ALogP 4.35, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12.O=C(O)C(O)C(O)C(=O)O
InChIKey: OQBZXQKRSGAFQD-FERBBOLQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human cloned mu type opioid receptor expressed in CHO cell membranes by scintillation counter
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 434.55, ALogP 3.84, HBA 4, HBD 0, PSA 32.78, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(NCCc3cccnc3)ncc2Br)n[nH]1
InChIKey: UOHJGIQDKUHCQV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.25, ALogP 3.06, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): C=CCNc1ncc(Br)c(Nc2cc(C)[nH]n2)n1
InChIKey: SPTHKMNQJXEORK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.17, ALogP 2.61, HBA 5, HBD 3, PSA 78.52, QED 0.74
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: ITMSGQSFXHYWNM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.21, ALogP 2.92, HBA 7, HBD 3, PSA 104.55, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(C)(C)C)no3)ncc2Br)n[nH]1
InChIKey: XKPXDWQAHHLAML-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.29, ALogP 3.91, HBA 7, HBD 3, PSA 104.55, QED 0.59
Compound (SMILES): COCCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: GRMVXENVVBTWDY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 422.29, ALogP 3.19, HBA 8, HBD 3, PSA 113.78, QED 0.45
Compound (SMILES): CCCc1cc(Nc2nc(NCc3cc(C)no3)ncc2Br)n[nH]1
InChIKey: IMXLKPSPRSVIRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.26, ALogP 3.57, HBA 7, HBD 3, PSA 104.55, QED 0.56
Compound (SMILES): Cc1cc(CNc2ncc(Br)c(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: BUSNTKOLFQPMBH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.33, ALogP 4.4, HBA 7, HBD 3, PSA 104.55, QED 0.36
Compound (SMILES): COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1
InChIKey: AQHXGQTWGFVXTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.49, ALogP 3.65, HBA 9, HBD 3, PSA 123.01, QED 0.34
Compound (SMILES): Cc1cc(CNc2ncc(Cl)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TUBODGMMPFXPHH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.76, ALogP 2.81, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(C)[nH]n3)n2)on1
InChIKey: TWJNKGRJIMBKFD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.31, ALogP 2.16, HBA 7, HBD 3, PSA 104.55, QED 0.66
Compound (SMILES): COCCCc1cc(Nc2ccnc(NCc3cc(C)no3)n2)n[nH]1
InChIKey: QSABFBQRTHXLQJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.39, ALogP 2.43, HBA 8, HBD 3, PSA 113.78, QED 0.51
Compound (SMILES): Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
InChIKey: ZWCOUICPAQBKJI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.44, ALogP 3.64, HBA 7, HBD 3, PSA 104.55, QED 0.43
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccn3)ncc2Br)n[nH]1
InChIKey: IFEWWVRHRCICRB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.22, ALogP 3.02, HBA 6, HBD 3, PSA 91.41, QED 0.65
Compound (SMILES): Cc1cc(Nc2nc(NCCCc3c[nH]nc3C)ncc2Br)n[nH]1
InChIKey: IBHYYPHHAZTAFQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.28, ALogP 3.09, HBA 6, HBD 4, PSA 107.2, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(NCCc3ccco3)ncc2Br)n[nH]1
InChIKey: WCEVHFFJWJXDEU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.22, ALogP 3.26, HBA 6, HBD 3, PSA 91.66, QED 0.62
Compound (SMILES): Cc1cnc(CNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)cn1
InChIKey: SRUVCUHDFMECCJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 375.23, ALogP 2.72, HBA 7, HBD 3, PSA 104.3, QED 0.63
Compound (SMILES): Cc1cc(CCNc2ncc(Br)c(Nc3cc(C)[nH]n3)n2)on1
InChIKey: VRRTYIHFHYFVTA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.23, ALogP 2.97, HBA 7, HBD 3, PSA 104.55, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(NCc3ncccc3C)ncc2Br)n[nH]1
InChIKey: RPXBCSPUWUZWJR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.25, ALogP 3.33, HBA 6, HBD 3, PSA 91.41, QED 0.63
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(C(=O)N4CCCC4)no3)ncc2Br)n[nH]1
InChIKey: LLOWDDRQFFYWBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.3, ALogP 2.85, HBA 8, HBD 3, PSA 124.86, QED 0.53
Compound (SMILES): Cc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1
InChIKey: KRVGQLWKOWWNIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant N terminal GST-tagged human KDR (805 to 1356) expressed in baculovirus infected Sf9 cells after 90 mins by caliper mobility shift assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.35, ALogP 2.73, HBA 7, HBD 3, PSA 104.55, QED 0.64