lovingscience/chembl-v37-raw-activities huggingface dataset:
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 prothombin time
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
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 prothombin time
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
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 prothombin time
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
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 prothombin time
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
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 prothombin time
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
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 prothombin time
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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 prothombin time
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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 prothombin time
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
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 activated partial thromboplastin time
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
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 activated partial thromboplastin time
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
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 activated partial thromboplastin time
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
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 activated partial thromboplastin time
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
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 activated partial thromboplastin time
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
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 activated partial thromboplastin time
Measurement: IC50 = 11230 nM (pChEMBL 4.949999809265137)
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), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 11450 nM (pChEMBL 4.940000057220459)
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 activated partial thromboplastin time
Measurement: IC50 = 11890 nM (pChEMBL 4.920000076293945)
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), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of F10a in rabbit plasma assessed as doubling of prothombin time
Measurement: IC50 = 13320 nM (pChEMBL 4.880000114440918)
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 activated partial thromboplastin time
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
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 activated partial thromboplastin time
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
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 activated partial thromboplastin time
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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 activated partial thromboplastin time
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
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 activated partial thromboplastin time
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
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 activated partial thromboplastin time
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
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 activated partial thromboplastin time
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
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 activated partial thromboplastin time
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
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 activated partial thromboplastin time
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 445 nM (pChEMBL 6.349999904632568)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-igM stimulated human Ramos B cells assessed as phospho-BLNK level preincubated for 30 mins followed by anti-IgM stimulation measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 1788 nM (pChEMBL 5.75)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
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: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Competitive binding affinity to human ROS1
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
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: 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 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: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in anti-CD32 stimulated CD14+ human monocytes assessed as phospho-SLP76 level preincubated for 30 mins followed by anti-CD32 stimulation measured after 5 mins by flow cytometric analysis
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
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 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 = 2307 nM (pChEMBL 5.639999866485596)
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 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 = 86 nM (pChEMBL 7.070000171661377)
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 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 = 3004 nM (pChEMBL 5.519999980926514)
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 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 = 3436 nM (pChEMBL 5.460000038146973)
Descriptors: MW 239.75, ALogP 3.19, HBA 2, HBD 1, PSA 35.25, QED 0.86
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 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 = 5660 nM (pChEMBL 5.25)
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 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 = 997 nM (pChEMBL 6)
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 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 = 3034 nM (pChEMBL 5.519999980926514)
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 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 = 5012 nM (pChEMBL 5.300000190734863)
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 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 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.74, ALogP 2.43, HBA 3, HBD 1, PSA 44.48, QED 0.79
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 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 = 4295 nM (pChEMBL 5.369999885559082)
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: 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 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 4411 nM (pChEMBL 5.360000133514404)
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 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 = 4602 nM (pChEMBL 5.340000152587891)
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-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 = 133 nM (pChEMBL 6.880000114440918)
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-IYJPBCIQSA-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 = 422 nM (pChEMBL 6.380000114440918)
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 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 = 4521 nM (pChEMBL 5.340000152587891)
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: 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 = 32 nM (pChEMBL 7.5)
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 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 = 1485 nM (pChEMBL 5.829999923706055)
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 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 = 839 nM (pChEMBL 6.079999923706055)
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 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 = 6166 nM (pChEMBL 5.210000038146973)
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 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 = 4911 nM (pChEMBL 5.309999942779541)
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 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 = 735 nM (pChEMBL 6.130000114440918)
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 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 = 1994 nM (pChEMBL 5.699999809265137)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 697 nM (pChEMBL 6.159999847412109)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
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-XQKZEKTMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 1666 nM (pChEMBL 5.78000020980835)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 2994 nM (pChEMBL 5.519999980926514)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
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 H295R cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 0.4 uM incubated for 24 hrs (Rvb = 20.6 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 947 nM (pChEMBL 6.019999980926514)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 38.4 nM (pChEMBL 7.420000076293945)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell 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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
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 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cell membranes
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
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: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of PARP-10 L926G mutant (unknown origin) mediated ADP-ribosylation of SRPK2 by fluorescence analysis using 3 uM SRPK2 as a substrate
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 181.62, ALogP 1.63, HBA 1, HBD 1, PSA 29.1, QED 0.65
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 human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 196.2, ALogP 1.58, HBA 4, HBD 2, PSA 74.6, QED 0.67
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLCVFPZABWBOOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 280.36, ALogP 3.92, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: UFFHNXJFDUUVLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 308.42, ALogP 4.7, HBA 4, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: QZRBZICRAFMUAQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.47, ALogP 5.48, HBA 4, HBD 2, PSA 74.6, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
InChIKey: BLVJLLJNXHHQIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 364.53, ALogP 6.26, HBA 4, HBD 2, PSA 74.6, QED 0.27
Compound (SMILES): CC(C)=CCC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: WLGCIQYXKPKVKY-YRNVUSSQSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 276.33, ALogP 3.48, HBA 4, HBD 2, PSA 74.6, QED 0.6
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC1=C(O)C(=O)C=C(O)C1=O
InChIKey: ADRVEZVEKSCRHP-XGGJEREUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.45, ALogP 5.2, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): CCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: OWUAHBCSMHXJOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 210.23, ALogP 1.67, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): CCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: CWJOZEZFYYHTMZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.28, ALogP 2.45, HBA 4, HBD 1, PSA 63.6, QED 0.57
Compound (SMILES): CCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HFGJRNGMDLUMHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21 incubated for 10 mins in presence of arachidonic acid by RP-HPLC based cell-free assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 266.34, ALogP 3.23, HBA 4, HBD 1, PSA 63.6, QED 0.54
Compound (SMILES): CCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: NQBGPDOWGKWGEV-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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.39, ALogP 4.01, HBA 4, HBD 1, PSA 63.6, QED 0.49
Compound (SMILES): CCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: HYBDMAYUNDWCGQ-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 in presence of arachidonic acid pre-incubated for 15 mins followed by stimulation with A23187 for 10 mins by RP-HPLC based cell based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.45, ALogP 4.79, HBA 4, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: LLHUGCSADCEHKM-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.53, ALogP 5.96, HBA 4, HBD 1, PSA 63.6, QED 0.29
Compound (SMILES): CCCCCCCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey: WQIANGZKDMBPFV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.55, ALogP 6.35, HBA 4, HBD 1, PSA 63.6, QED 0.25
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CCC=C(C)C)C1=O
InChIKey: MDUHETMFMHWBIR-XYOKQWHBSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 290.36, ALogP 3.56, HBA 4, HBD 1, PSA 63.6, QED 0.6
Compound (SMILES): COC1=CC(=O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C1=O
InChIKey: AUDYECRPXIOJSY-JTCWOHKRSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.48, ALogP 5.29, HBA 4, HBD 1, PSA 63.6, QED 0.45
Compound (SMILES): CCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: ARBMMYGNKUVJDB-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 224.26, ALogP 1.76, HBA 4, HBD 0, PSA 52.6, QED 0.67
Compound (SMILES): CCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: BCGGMCFTASOSOY-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 252.31, ALogP 2.54, HBA 4, HBD 0, PSA 52.6, QED 0.52
Compound (SMILES): CCCCCCCCC1=C(OC)C(=O)C=C(OC)C1=O
InChIKey: HKKNMPGLOUIVOX-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 280.36, ALogP 3.32, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): COc1cc2nc(-c3cc(O)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: ZEETVDFZYSVSGW-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.43, ALogP 1.96, HBA 8, HBD 2, PSA 120.03, QED 0.65
Compound (SMILES): COc1cc2nc(-c3cc(OC(F)(F)F)cc(C(N)=O)c3)nc(N3CCOCC3)c2cc1OC
InChIKey: JBVPCMMERZJZFC-UHFFFAOYSA-N
Target: PI3-kinase subunit gamma/Phosphoinositide 3-kinase regulatory subunit 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WYR1
Assay: Inhibition of p110gamma/PIK3R5 (unknown origin) using L-alpha-phosphatidylinositol incubated for 40 mins by ADP depletion detection based luciferase assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 478.43, ALogP 3.15, HBA 8, HBD 1, PSA 109.03, QED 0.58
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
InChIKey: BAIUUVYKMZXKHK-AQTBWJFISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.49, ALogP 3.72, HBA 8, HBD 2, PSA 119.76, QED 0.52
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIKey: SBWKLMAAJCPAQH-ZHZULCJRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 3.83, HBA 8, HBD 2, PSA 119.51, QED 0.49
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: HMPQCFVVEJYFHQ-LGMDPLHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.88, HBA 8, HBD 2, PSA 106.62, QED 0.52
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCc3coc4ccccc4c3=O)cc2)no1
InChIKey: RWIBHZKMPHHIQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 411.44, ALogP 3.5, HBA 7, HBD 2, PSA 114.44, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)S2)cc1
InChIKey: VLEYYBBOEJLVQV-CXUHLZMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 12.95 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.46, ALogP 2.52, HBA 7, HBD 2, PSA 131.83, QED 0.61
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: LCQLARXJLORNLV-XDHOZWIPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 505.54, ALogP 3.47, HBA 9, HBD 2, PSA 143.62, QED 0.39
Compound (SMILES): O=C1N=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)S/C1=C/c1coc2ccccc2c1=O
InChIKey: QPWWWBGKRQPFGQ-DEDYPNTBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 1064.56 nM (pChEMBL 5.96999979019165)
Descriptors: MW 504.55, ALogP 4.07, HBA 8, HBD 2, PSA 130.73, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccccc2)cc1
InChIKey: WLFDYQIISKOUGH-STZFKDTASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 75.22 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.49, ALogP 3.27, HBA 6, HBD 1, PSA 123.04, QED 0.46
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N3C(=O)/C(=C/c4coc5ccccc5c4=O)N=C3c3ccccc3)cc2)no1
InChIKey: YRVLANAPTLVFNH-JLPGSUDCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 552.57, ALogP 4.72, HBA 8, HBD 1, PSA 135.08, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)/C(=C/c3coc4ccccc4c3=O)N=C2c2ccc(Cl)cc2)cc1
InChIKey: UCJVQVZTTOQYQU-BKUYFWCQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic form of carbonic anhydrase-2 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 722.05 nM (pChEMBL 6.139999866485596)
Descriptors: MW 505.94, ALogP 3.93, HBA 6, HBD 1, PSA 123.04, QED 0.42
Compound (SMILES): CC(=O)[C@@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@H](O[C@H]3CCCCO3)C[C@@]21C
InChIKey: RKLIFQJGTGPQMA-KQSFVFRRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human H295R cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 0.5 uM incubated for 24 hrs (Rvb = 20.6 uM)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.72, ALogP 5.99, HBA 6, HBD 0, PSA 71.06, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)cc(O)c3[C@@]2(C)C1=O
InChIKey: GEWLYFZWVLXQME-INIZCTEOSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of human Mnk2a using TAMRA-labeled eIF4E peptide as substrate incubated for 10 mins followed by addition of ATP measured after 90 mins by IMAP TR-FRET analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.28, ALogP 0.71, HBA 7, HBD 4, PSA 147.15, QED 0.58