lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)NCCCCCCCCCC(=O)NO)cc3)nc2c(=O)[nH]1
InChIKey: VZGFXWYGLYUNLV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 496.57, ALogP 2.26, HBA 9, HBD 6, PSA 188.01, QED 0.11
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: ILZINEOZGDRUFH-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 541.53, ALogP -0.73, HBA 11, HBD 8, PSA 254.41, QED 0.08
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: QOFBBEQAYYIXPI-SFHVURJKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 583.61, ALogP 0.44, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: AULFSEXBWSICPG-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 597.63, ALogP 0.83, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)NO)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: NEPQBBVCSCQBPQ-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 611.66, ALogP 1.22, HBA 11, HBD 8, PSA 254.41, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: GCYMHAYUHTVLCR-QHCPKHFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 698.77, ALogP 2.72, HBA 12, HBD 8, PSA 260.2, QED 0.06
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: LKMUOXXXGBXFDQ-SANMLTNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 740.85, ALogP 3.89, HBA 12, HBD 8, PSA 260.2, QED 0.05
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: VVOAJONYMVTWBI-MHZLTWQESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of His-tagged HDAC8 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 754.87, ALogP 4.28, HBA 12, HBD 8, PSA 260.2, QED 0.04
Compound (SMILES): Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCCCCCCCC(=O)Nc4cc(-c5cccs5)ccc4N)C(=O)O)cc3)nc2c(=O)[nH]1
InChIKey: DBPLRKYFWUVELN-NDEPHWFRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of His-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 60 mins by MALDI mass spectrometry
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 768.9, ALogP 4.67, HBA 12, HBD 8, PSA 260.2, QED 0.04
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: SYBGWRPTGHOCOH-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.97, ALogP 4.01, HBA 6, HBD 1, PSA 66.81, QED 0.58
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: MECUMEVXEZZBIK-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 487.03, ALogP 4.79, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: SADWIRKXPDRIEI-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 470.98, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: BOXSIGSPFITQEN-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.01, ALogP 4.54, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: OVRZHQBGASGSDH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 499.04, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCOCC3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: IHTSNFBWZKLSQM-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 501.01, ALogP 3.78, HBA 7, HBD 1, PSA 76.04, QED 0.53
Compound (SMILES): CC1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: TWYFHCUBPUMUQC-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 513.06, ALogP 5.18, HBA 6, HBD 1, PSA 66.81, QED 0.47
Compound (SMILES): CN1CCN(Cc2cccn2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: YXPSTFLJPSYOCR-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.05, ALogP 3.69, HBA 7, HBD 1, PSA 70.05, QED 0.52
Compound (SMILES): CN(C)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: RRTBNVCLHXBHOL-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 476.96, ALogP 4.15, HBA 6, HBD 1, PSA 66.81, QED 0.56
Compound (SMILES): CCN(CC)Cc1cccn1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: NBSSIFMSALDGHQ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 505.02, ALogP 4.93, HBA 6, HBD 1, PSA 66.81, QED 0.45
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: HLBNMRUJUPXWGI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of activated partial thromboplastin time
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503, ALogP 4.68, HBA 6, HBD 1, PSA 66.81, QED 0.51
Compound (SMILES): CN(C)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: DBYBALHZXMMARQ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 494.95, ALogP 4.29, HBA 6, HBD 1, PSA 66.81, QED 0.53
Compound (SMILES): CCN(CC)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1
InChIKey: ZCSFEPCPVMQOQW-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 523.01, ALogP 5.07, HBA 6, HBD 1, PSA 66.81, QED 0.43
Compound (SMILES): O=C(NC[C@H]1CN(c2c(F)cc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1
InChIKey: QMRKMAOJPAJBIJ-KRWDZBQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 520.99, ALogP 4.82, HBA 6, HBD 1, PSA 66.81, QED 0.48
Compound (SMILES): CN(C)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: ZGBZVZGVZSDULH-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 509.03, ALogP 5.16, HBA 6, HBD 1, PSA 66.81, QED 0.37
Compound (SMILES): CCN(CC)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: JGSUMIZBVYXSPM-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 537.09, ALogP 5.94, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3c(CN4CCOCC4)cc4ccccc43)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: NNWKFHZISZUYFL-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 551.07, ALogP 4.93, HBA 7, HBD 1, PSA 76.04, QED 0.35
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-n3c(CN4CCCCC4)cc4ccccc43)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: QWLVZMFNHDXVFA-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 11020 nM (pChEMBL 4.960000038146973)
Descriptors: MW 549.1, ALogP 6.09, HBA 6, HBD 1, PSA 66.81, QED 0.3
Compound (SMILES): CC1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: WCDMRJARWWWXGG-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 10450 nM (pChEMBL 4.980000019073486)
Descriptors: MW 563.12, ALogP 6.33, HBA 6, HBD 1, PSA 66.81, QED 0.29
Compound (SMILES): CN1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1
InChIKey: ZWZIGZIGFWFBLR-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 564.11, ALogP 4.85, HBA 7, HBD 1, PSA 70.05, QED 0.35
Compound (SMILES): CNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: ITZHMNIHOLLIFO-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 462.98, ALogP 4, HBA 7, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CN(C)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: UXJRKBALRMLFAU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 477.01, ALogP 4.34, HBA 7, HBD 1, PSA 74.77, QED 0.55
Compound (SMILES): CCNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: SRJIPXXTKXSQLB-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.01, ALogP 4.39, HBA 7, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CCN(CC)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1
InChIKey: WBNLKANUOUTECR-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 505.07, ALogP 5.12, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: MYUYUBSMWIDZJL-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 503.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: LALQTQRHCMWBAB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 517.08, ALogP 5.27, HBA 7, HBD 1, PSA 74.77, QED 0.46
Compound (SMILES): CC1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: RDHARPPAFGBZLS-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 531.1, ALogP 5.51, HBA 7, HBD 1, PSA 74.77, QED 0.44
Compound (SMILES): CN1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1
InChIKey: OZEMZPXPXUZPSB-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 532.09, ALogP 4.03, HBA 8, HBD 1, PSA 78.01, QED 0.5
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1
InChIKey: HNBGTUDKVGYLJJ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a in human plasma assessed as doubling of prothombin time
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 519.05, ALogP 4.11, HBA 8, HBD 1, PSA 84, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: CAPOVEGNVPHPNW-DLBZAZTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 392.47, ALogP 2.19, HBA 8, HBD 4, PSA 136.77, QED 0.5
Compound (SMILES): NC(=O)c1ccc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: KPYOXUIJDUDMCZ-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.09, HBA 5, HBD 5, PSA 121.85, QED 0.48
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: LNSHRRIZLHPDEU-LSDHHAIUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.46, ALogP 1.58, HBA 9, HBD 4, PSA 149.66, QED 0.49
Compound (SMILES): NC(=O)c1ncc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: DSWIMSKPKNDUFL-QWHCGFSZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1
InChIKey: QYUNZLTYDOGJCE-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 394.44, ALogP 0.98, HBA 10, HBD 4, PSA 162.55, QED 0.48
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: FPQNRXITKTZFMF-NWDGAFQWSA-N
Target: Serine/threonine-protein kinase PAK 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P286
Assay: Competitive binding affinity to human PAK7
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1nnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2[nH]ccc12
InChIKey: PSQMUQFRXXYSAM-SMDDNHRTSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human SYK using 5-Fluo-Ahx-GAPDYENLQELNKK-Amid as substrate in presence of ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.43, ALogP 1.88, HBA 7, HBD 5, PSA 147.63, QED 0.46
Compound (SMILES): NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc2cc[nH]c12
InChIKey: ZACSPUGCHCKXGT-UONOGXRCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated Qpatch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.44, ALogP 2.48, HBA 6, HBD 5, PSA 134.74, QED 0.47
Compound (SMILES): CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: NBUQRQMERYFRAJ-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 225.72, ALogP 2.8, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: NBUQRQMERYFRAJ-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 225.72, ALogP 2.8, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: BBPBCCGVAHHOPE-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: BBPBCCGVAHHOPE-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCCCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.O=C(O)C(F)(F)F
InChIKey: HAXZYNFZRUJQBN-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 253.77, ALogP 3.58, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIKey: HAXZYNFZRUJQBN-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 253.77, ALogP 3.58, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.O=C(O)C(F)(F)F
InChIKey: AJBKKZIFZNPAEH-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2481 nM (pChEMBL 5.610000133514404)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIKey: AJBKKZIFZNPAEH-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC1CC1
InChIKey: ADBDSUXLKBQQCE-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1082 nM (pChEMBL 5.96999979019165)
Descriptors: MW 251.76, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCC1CC1
InChIKey: ADBDSUXLKBQQCE-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 251.76, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): COCCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: CQTZUSYFBVCYAE-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 255.74, ALogP 2.43, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): COCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: CQTZUSYFBVCYAE-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 255.74, ALogP 2.43, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CSCCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: RZOJLCSHYBFEOB-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1762 nM (pChEMBL 5.75)
Descriptors: MW 271.81, ALogP 3.14, HBA 3, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CSCCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: RZOJLCSHYBFEOB-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 271.81, ALogP 3.14, HBA 3, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): C=CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.O=C(O)C(F)(F)F
InChIKey: BVQUTZSFPJRZCS-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 237.73, ALogP 2.97, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C=CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.O=C(O)C(F)(F)F
InChIKey: BVQUTZSFPJRZCS-XQKZEKTMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 237.73, ALogP 2.97, HBA 2, HBD 1, PSA 35.25, QED 0.8
Compound (SMILES): C#CCOc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: QCEINVVRTQMVPV-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 235.71, ALogP 2.41, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): C#CCOc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: QCEINVVRTQMVPV-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 235.71, ALogP 2.41, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): C=C(F)COc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: SQRGDUIVPQUHPV-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6877 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.72, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: SQRGDUIVPQUHPV-XQKZEKTMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp method
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.72, ALogP 3.26, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): C=C(C)COc1ccc(Cl)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: WDRQFVHWRDQRMK-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 6094 nM (pChEMBL 5.210000038146973)
Descriptors: MW 251.76, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): C=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: WDRQFVHWRDQRMK-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 251.76, ALogP 3.36, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCCF
InChIKey: XHNQQEONWOZBRI-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1127 nM (pChEMBL 5.949999809265137)
Descriptors: MW 243.71, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCF
InChIKey: XHNQQEONWOZBRI-SCYNACPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by patch clamp method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.71, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCC(F)F
InChIKey: USCGTJANXHQSTR-DKXTVVGFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 261.7, ALogP 3.05, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCC(F)F
InChIKey: USCGTJANXHQSTR-JXLXBRSFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 261.7, ALogP 3.05, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(Cl)ccc1OCCCF
InChIKey: YORIIIZOEWGFIW-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 257.74, ALogP 3.14, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCCF
InChIKey: YORIIIZOEWGFIW-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 257.74, ALogP 3.14, HBA 2, HBD 1, PSA 35.25, QED 0.79
Compound (SMILES): CCCOc1ccc(F)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: WCMNEDKJLDBTFC-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 223.29, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CCCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: WCMNEDKJLDBTFC-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 223.29, ALogP 2.68, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): C=CCOc1ccc(F)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: MNIAWGCBQVLINM-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 221.27, ALogP 2.45, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): C=C(F)COc1ccc(F)cc1[C@@H]1C[C@H]1CN.Cl
InChIKey: RXTHMUKOFNDZHR-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 239.26, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): C=C(F)COc1ccc(F)cc1[C@H]1C[C@@H]1CN.Cl
InChIKey: RXTHMUKOFNDZHR-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 239.26, ALogP 2.75, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1cc(F)ccc1OCCF
InChIKey: RJWLRXULSMGYPC-KXNXZCPBSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 227.25, ALogP 2.24, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): Cl.NC[C@H]1C[C@@H]1c1cc(F)ccc1OCCF
InChIKey: RJWLRXULSMGYPC-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 227.25, ALogP 2.24, HBA 2, HBD 1, PSA 35.25, QED 0.84
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O[C@@H]4CCCCO4)C[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1C[C@H]3OC(=O)c1ccccc1
InChIKey: MOULCIDBGVWHLU-QLBQNYPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/R7 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 0.4 uM incubated for 24 hrs (Rvb = 63.57 uM)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 536.71, ALogP 6.16, HBA 6, HBD 0, PSA 78.9, QED 0.42
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C(=O)O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: PBZPGEVPUVOGBK-XLLBBBSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.55, ALogP 4.73, HBA 4, HBD 3, PSA 86.99, QED 0.64
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C(N)=O)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: HVKFOCFHAVNCJA-XLLBBBSTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 425.57, ALogP 4.13, HBA 4, HBD 3, PSA 92.78, QED 0.66
Compound (SMILES): COC(=O)N[C@]12CC3CC(C1)C[C@](c1cc(O)c4c(c1)OC(C)(C)[C@@H]1CC[C@@H](O)C[C@@H]41)(C3)C2
InChIKey: RMRPPULJEONUHI-KCRMERNJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.6, ALogP 4.75, HBA 5, HBD 3, PSA 88.02, QED 0.6
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](C#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GJLVVEJNRSZPHK-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 407.55, ALogP 5.17, HBA 4, HBD 2, PSA 73.48, QED 0.67
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VXFUZOCYTLRTCW-DYFWBJGBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 4.36, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: ODWGEFARDASKGE-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 439.62, ALogP 5.5, HBA 5, HBD 2, PSA 62.05, QED 0.47
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](N=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: KTNCCROPHUIBHH-DYFWBJGBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 423.56, ALogP 5.71, HBA 4, HBD 2, PSA 98.45, QED 0.36
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CC#N)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: GLVPPVKRJRPLAK-IWNUDGPCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 421.58, ALogP 5.56, HBA 4, HBD 2, PSA 73.48, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: VMFGSNGSDBUNLT-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 4.6, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: JGIIYHSPDBHDIX-MGLSJTDTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.65, ALogP 5.75, HBA 5, HBD 2, PSA 62.05, QED 0.45
Compound (SMILES): CC1(C)Oc2cc([C@]34CC5CC(C[C@@](CN=[N+]=[N-])(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIKey: NVPHKWABHSTCKM-CVTFBFMWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 437.58, ALogP 5.96, HBA 4, HBD 2, PSA 98.45, QED 0.35
Compound (SMILES): O=C1NCCc2ccc(Cl)cc21
InChIKey: NMZRTRAYSHQMPR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 8900000 nM (pChEMBL 2.049999952316284)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): O=C(O)c1c[nH]c2ccc(Cl)cc12
InChIKey: XUDITEOFEQOSAK-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 5700000 nM (pChEMBL 2.240000009536743)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(c2)C(=O)NCC3)c2cc(OC)c(OC)cc2F)c1
InChIKey: FWNNISODMWKWHU-DLFZDVPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human soluble tissue factor/factor VIIa expressed in Origami B (DE3) using D-Ile-Pro-Arg-pNA as substrate after 30 mins by spectrophotometric analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 682.77, ALogP 5.01, HBA 9, HBD 3, PSA 152.37, QED 0.27
Compound (SMILES): Fc1ccc(-c2cnc3ccccn23)cc1
InChIKey: ODWHETXEXZUSDL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 212.23, ALogP 3.14, HBA 2, HBD 0, PSA 17.3, QED 0.61
Compound (SMILES): N#CCc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1
InChIKey: OVDLXPRUBABLSI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.4, ALogP 4.8, HBA 4, HBD 0, PSA 41.09, QED 0.54
Compound (SMILES): Fc1ccc(-c2cnc3cc(-c4cccs4)ccn23)cc1
InChIKey: UOOMGOBZWCTDAH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.35, ALogP 4.87, HBA 3, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): N#Cc1cc(-c2cnc3cc(-c4ccco4)ccn23)ccc1F
InChIKey: DOUUYDDRCWCEMJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 303.3, ALogP 4.27, HBA 4, HBD 0, PSA 54.23, QED 0.56
Compound (SMILES): N#CCc1ccc(-c2cnc3cc(-c4ccco4)ccn23)cc1
InChIKey: HWMGPHOVSTXAIK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.33, ALogP 4.33, HBA 4, HBD 0, PSA 54.23, QED 0.57
Compound (SMILES): Cc1ccc(-c2cnc3cc(-c4ccco4)ccn23)cc1
InChIKey: XKIABFCJBOWNGP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 274.32, ALogP 4.57, HBA 3, HBD 0, PSA 30.44, QED 0.54
Compound (SMILES): Fc1ccc(-c2cnc3cc(-c4ccco4)ccn23)cc1
InChIKey: MUWYHOQXJHZLKS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 278.29, ALogP 4.4, HBA 3, HBD 0, PSA 30.44, QED 0.54
Compound (SMILES): N#Cc1cc(-c2cnc3cc(-c4ccccc4)ccn23)ccc1F
InChIKey: AZCFYDBVXVJJRC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.34, ALogP 4.68, HBA 3, HBD 0, PSA 41.09, QED 0.54
Compound (SMILES): N#CCc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1
InChIKey: AKSGSNAVKBRHIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.37, ALogP 4.73, HBA 3, HBD 0, PSA 41.09, QED 0.55
Compound (SMILES): Cc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1
InChIKey: HXVMUJKLKWASFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.36, ALogP 4.98, HBA 2, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): Fc1ccc(-c2cnc3cc(-c4ccccc4)ccn23)cc1
InChIKey: SFJNJQXGLFBUFA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 288.33, ALogP 4.81, HBA 2, HBD 0, PSA 17.3, QED 0.52
Compound (SMILES): COc1ccc(-c2ccn3c(-c4ccc(CC#N)cc4)cnc3c2)cc1
InChIKey: IGVLJYFGVZCDLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 339.4, ALogP 4.74, HBA 4, HBD 0, PSA 50.32, QED 0.54
Compound (SMILES): COc1ccc(-c2ccn3c(-c4ccc(C)cc4)cnc3c2)cc1
InChIKey: BCVIUXXOHZAECC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 314.39, ALogP 4.99, HBA 3, HBD 0, PSA 26.53, QED 0.53
Compound (SMILES): COc1ccc(-c2ccn3c(-c4ccc(F)cc4)cnc3c2)cc1
InChIKey: JNKTYEPXRBKHBM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-EPLYWSFPA as substrate preincubated for 60 mins followed by substrate addition by microfluidics assay in presence of 190 uM ATP
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 318.35, ALogP 4.82, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: SXHSRMMHMDZHGC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in A23187-stimulated human blood PMNL assessed as reduction in lipoxygenase products formation pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 74.6, QED 0.67