lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C[C@H]1Cc2sccc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: IRJBGBHTINPQGQ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 355.5, ALogP 4.16, HBA 4, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): c1cc2c(s1)CCOC21CCN(CC2CCCCC2)CC1
InChIKey: OJXBIGTXKWGBES-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 305.49, ALogP 4.19, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CO[C@H]1Cc2sc(CO)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: AQFKRSCFWQXDAD-LJQANCHMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 359.49, ALogP 3.28, HBA 5, HBD 1, PSA 41.93, QED 0.91
Compound (SMILES): CO[C@H]1Cc2sc(CN(C)C)cc2C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: FKYCTFBWCJNXIZ-OAQYLSRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 386.56, ALogP 3.85, HBA 5, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): CC(C(=O)NC1CCCC1)c1cccc(C(OC(=O)NC2CCCC2)c2ccccc2)c1
InChIKey: XQLNSUYTMDPVAV-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase using sodium linoleate as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 434.58, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(C(=O)NCC1CCCCC1)c1cccc(C(OC(=O)NCC2CCCCC2)c2ccccc2)c1
InChIKey: RGJAKDDKYQLYNS-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of Glycine max (soybean) lipoxygenase using sodium linoleate as substrate
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 490.69, ALogP 6.88, HBA 3, HBD 2, PSA 67.43, QED 0.4
Compound (SMILES): N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(c1-c1ccsc1)CCCC2
InChIKey: INSVGYGNOLGCDR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.99, ALogP 5.94, HBA 5, HBD 1, PSA 65.78, QED 0.5
Compound (SMILES): CN1CCc2nc(SCC(=O)c3ccc(Cl)cc3)c(C#N)c(-c3ccsc3)c2C1
InChIKey: TXSFZALDGGIYJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 439.99, ALogP 5.3, HBA 6, HBD 0, PSA 56.99, QED 0.4
Compound (SMILES): N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccsc1
InChIKey: QWCMTWNMWLMXOZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.46, ALogP 4.43, HBA 6, HBD 1, PSA 86.49, QED 0.7
Compound (SMILES): N#Cc1c(N)nc(SCc2ccc(Cl)cc2)c(C#N)c1-c1ccsc1
InChIKey: XRXZEHXSDYRHEN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 382.9, ALogP 5.08, HBA 6, HBD 1, PSA 86.49, QED 0.64
Compound (SMILES): COc1ccc(CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1
InChIKey: JHEYJQVFIONCSY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human recombinant histidine-tagged RET (700-1020) expressed in Sf9 cells by ELISA
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 378.48, ALogP 4.44, HBA 7, HBD 1, PSA 95.72, QED 0.66
Compound (SMILES): CC(C)=CCC/C(C)=C/CC[C@@]1(C)C=Cc2c(cc(C)c(C(=O)O)c2O)O1
InChIKey: UYLFTJMQPWWDCW-MVLVPLOLSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) aggregation after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 370.49, ALogP 6.04, HBA 3, HBD 2, PSA 66.76, QED 0.57
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)nc1
InChIKey: OSEVIYJKDQCRJK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.59, ALogP 2.98, HBA 6, HBD 0, PSA 38.74, QED 0.59
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: BWMDINMAJBXMLE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.61, ALogP 3.59, HBA 5, HBD 0, PSA 25.85, QED 0.59
Compound (SMILES): Clc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(Cl)c4)CC3)CC2)c1
InChIKey: YWGRWBCJUGEEBA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 475.51, ALogP 5.5, HBA 4, HBD 0, PSA 12.96, QED 0.44
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)n1
InChIKey: RZIJMFBERNFJML-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.63, ALogP 3.89, HBA 5, HBD 0, PSA 25.85, QED 0.57
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccsc12
InChIKey: NGEUNXZKWUYHMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.54, ALogP 3.24, HBA 9, HBD 1, PSA 98.48, QED 0.45
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: RFTXEPTYKFWMBQ-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 379.4, ALogP 1.31, HBA 6, HBD 3, PSA 123.72, QED 0.63
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: VOALQSCHGCHZEL-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 368.42, ALogP 1.74, HBA 5, HBD 3, PSA 99.93, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3OC(C)C(F)(F)F)CC2)cc1
InChIKey: AUOFMPDTQJOGSS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 498.52, ALogP 3.58, HBA 6, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChIKey: WVYSNOLVBZRZDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 542.47, ALogP 4.54, HBA 5, HBD 0, PSA 66.92, QED 0.52
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(F)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: CIUDTEMUAJXOJA-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.83, ALogP 2.09, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C
InChIKey: NGZXDRGWBULKFA-VSGBNLITSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for agonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for activators of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 864, 803 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 594.71, ALogP 6.56, HBA 8, HBD 2, PSA 83.86, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1C#Cn1cnc2c(NC3CC3)ncnc21
InChIKey: ATLRGZJCKJLLGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.45, ALogP 4.23, HBA 7, HBD 2, PSA 97.62, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1/C=C/n1cnc2c(NC3CC3)ncnc21
InChIKey: BAPGJVSPRJCYMF-VOTSOKGWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 469.43, ALogP 4.6, HBA 8, HBD 2, PSA 110.76, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCC2)c2sccc23)cc1
InChIKey: ZWMOSECGZRCYBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 427.56, ALogP 4.22, HBA 8, HBD 1, PSA 89.25, QED 0.52
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIKey: LJWMFOQKCAFTGH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 558.93, ALogP 5.05, HBA 5, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: QMEGWSCLBODMOW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 525.47, ALogP 3.8, HBA 6, HBD 0, PSA 79.81, QED 0.55
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SZBKRKVDBPBJHL-ZBRFXRBCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli full-length FimH by competitive fluorescence polarization assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.35, ALogP 0.53, HBA 6, HBD 4, PSA 99.38, QED 0.65
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4)C3)c12
InChIKey: MACTYDWFDZZTGD-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 382.44, ALogP 2, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: SUASCQMYTOBJHW-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.85, ALogP 1.82, HBA 6, HBD 3, PSA 123.72, QED 0.62
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: ZFGTXXFHVWNYLH-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 384.87, ALogP 2.26, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: OSIJXFXWDRIUIH-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.29, ALogP 2.6, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(Cl)cc4)C3)c12
InChIKey: XDBJHHAFLGPGOE-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 398.9, ALogP 2.51, HBA 5, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): N#Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: AUXJPQSJHPPESP-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 397.39, ALogP 1.45, HBA 6, HBD 3, PSA 123.72, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: BAYGQIFIHYGSEE-IBGZPJMESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 386.41, ALogP 1.88, HBA 5, HBD 3, PSA 99.93, QED 0.64
Compound (SMILES): N[C@]1(CNC(=O)c2ccc(F)cc2F)CCN(c2ncnc3[nH]cc(Cl)c23)C1
InChIKey: NYXVMGDGFFQGFZ-SFHVURJKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1-mediated GSK3alpha phosphorylation in human U87 cells after 1 hr by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.82, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[nH]c1ccc(C(=O)O)cc12
InChIKey: DIDFDNKTXWWCAJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 267.33, ALogP 4.32, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12
InChIKey: XAQHCEWJSXOCDT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 291.32, ALogP 5.64, HBA 0, HBD 1, PSA 15.79, QED 0.55
Compound (SMILES): FC(F)(F)c1cccc2c1[nH]c1ccccc12
InChIKey: RDMKBOMNZUKIDD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 235.21, ALogP 4.34, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3ccccc3c2c1
InChIKey: TYXSZNGDCCGIBO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 223.32, ALogP 4.62, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: MHSXVUJORQQJOJ-JGLNRKDHSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at Escherichia coli UT189 FimH in guinea pig red blood cells assessed as disaggregation of bacteria after 600 secs by aggregometry assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 390.39, ALogP 0.32, HBA 8, HBD 4, PSA 125.68, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)on2)cc1C#Cn1cnc2c(NC3CC3)cccc21
InChIKey: JKILJFCKZMHEPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 465.44, ALogP 5.04, HBA 6, HBD 2, PSA 84.98, QED 0.41
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIKey: ZWIXZLAAPZPYHF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 525.47, ALogP 3.8, HBA 6, HBD 0, PSA 79.81, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: YDAABCXERXOGDC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)C(F)(F)F
InChIKey: ANYRGKDIMNZCCO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2cnc(C(F)(F)F)nc2)CC1)C(F)(F)F
InChIKey: QHVUTNKVJKGQJO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12
InChIKey: MOZRQQTUYAYCQT-FQEVSTJZSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 after 90 mins by IMAP assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.43, ALogP 2.14, HBA 5, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)nn2)CC1)C(F)(F)F
InChIKey: WKKOHQLJDSOVDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 526.46, ALogP 3.19, HBA 7, HBD 0, PSA 92.7, QED 0.55
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChIKey: YUUGYIUSCYNSQR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 543.46, ALogP 3.94, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): Cc1cc(C(F)(F)F)cnc1N1CCN(C(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C(F)(F)F)CC1
InChIKey: XCAKSQRXTDCBOR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.5, ALogP 4.1, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F
InChIKey: YUUGYIUSCYNSQR-LBPRGKRZSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 543.46, ALogP 3.94, HBA 6, HBD 0, PSA 79.81, QED 0.53
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2ccccc2Br)S(C)(=O)=O)cc1
InChIKey: QOTGHEAUOCJCLX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 427.32, ALogP 3.25, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1ccc2ccccc2c1C(=O)/C=C/c1cccnc1
InChIKey: JZTXJELHMMMZAG-CSKARUKUSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 289.33, ALogP 4.14, HBA 3, HBD 0, PSA 39.19, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CCCCN)C(C)(C)C)C(=O)O
InChIKey: ILBWCVGOOQVANC-FBDWWTLJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to human NTS1R assessed as dissociation constant
Measurement: Kd = 5.71 nM (pChEMBL 8.239999771118164)
Descriptors: MW 788, ALogP 1.07, HBA 9, HBD 10, PSA 282.16, QED 0.05
Compound (SMILES): Cc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(C)c4)CC3)CC2)c1
InChIKey: CQEUVRXXXLSTIL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.67, ALogP 4.81, HBA 4, HBD 0, PSA 12.96, QED 0.53
Compound (SMILES): c1ccc(N2CCN(CCCCCCN3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: ORESESSHUCUUFK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.62, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.58
Compound (SMILES): COc1cccc(N2CCN(CCCCCCN3CCN(c4cccc(OC)c4)CC3)CC2)c1
InChIKey: IMWNCWRNMUKPGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in CRL:CD(SD)BR-COBS rat striatum by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.67, ALogP 4.21, HBA 6, HBD 0, PSA 31.42, QED 0.46
Compound (SMILES): CC(C)(C)Oc1ccc2c(c1)[nH]c1ccccc12
InChIKey: VSDPUTYQQKWFAG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 239.32, ALogP 4.5, HBA 1, HBD 1, PSA 25.02, QED 0.66
Compound (SMILES): O=Cc1ccc2[nH]c3ccccc3c2c1
InChIKey: WRBOHOGDAJPJOQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 195.22, ALogP 3.13, HBA 1, HBD 1, PSA 32.86, QED 0.59
Compound (SMILES): CC(C)(C)c1cccc2c1[nH]c1ccccc12
InChIKey: BKPDQETYXNGMRE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 223.32, ALogP 4.62, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)[nH]c1ccccc12
InChIKey: WDNZNDZRMLZWNC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 225.25, ALogP 3.11, HBA 2, HBD 1, PSA 42.09, QED 0.65
Compound (SMILES): O=Cc1ccc2c(c1)[nH]c1ccccc12
InChIKey: LCENSQOWDHIKAN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 30 mins by luciferase-derived luminescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 195.22, ALogP 3.13, HBA 1, HBD 1, PSA 32.86, QED 0.59
Compound (SMILES): Nc1ccc(CCc2cccc(N)c2)cc1
InChIKey: INOLZHNXGZQKJJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 212.3, ALogP 2.64, HBA 2, HBD 2, PSA 52.04, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2c(N)cccn12
InChIKey: PXFJXUWUMFORFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 500.48, ALogP 5.08, HBA 6, HBD 2, PSA 90.24, QED 0.34
Compound (SMILES): CC(=O)Nc1cccn2c(C#Cc3cc(C(=O)Nc4cc(-n5ccnc5)cc(C(F)(F)F)c4)ccc3C)cnc12
InChIKey: VMFUXAFEDBBWDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 542.52, ALogP 5.46, HBA 6, HBD 2, PSA 93.32, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: SUHXJJURNJBVSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.47, ALogP 5.5, HBA 5, HBD 1, PSA 64.22, QED 0.34
Compound (SMILES): N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: DCZNYNMIRSBGHQ-GFEQUFNTSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 357.36, ALogP 0.4, HBA 7, HBD 4, PSA 123.17, QED 0.62
Compound (SMILES): CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(F)(F)F
InChIKey: UBTBYWQGFUUODC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of human GlyT1b expressed in CHO cells assessed as inhibition of [3H]glycine uptake by liquid scintillation counting
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 559.92, ALogP 4.45, HBA 6, HBD 0, PSA 79.81, QED 0.5
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)COP(=O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)OC2
InChIKey: MCYWJNDIVYMDSF-AWOYCZEKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 685.52, ALogP 1.27, HBA 16, HBD 6, PSA 268.13, QED 0.09
Compound (SMILES): COc1c(C)c2c(c(O)c1CCNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: HBGZFHGDAHBXOD-OHNGDYGOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 567.56, ALogP -0.66, HBA 16, HBD 5, PSA 217.81, QED 0.13
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)CNCc1cn(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: SNFQZPUVORYYMX-WDLZNNHFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 607.63, ALogP 0.29, HBA 16, HBD 5, PSA 217.81, QED 0.12
Compound (SMILES): COc1c(C)c2c(c(O)c1CCn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: YDEOCEOVZMJVSS-OHNGDYGOSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 568.55, ALogP -0.23, HBA 16, HBD 4, PSA 215.01, QED 0.19
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C(\C)Cn1cc(COC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nn1)C(=O)OC2
InChIKey: KHAINKCXZBTBIV-WDLZNNHFSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.61, ALogP 0.72, HBA 16, HBD 4, PSA 215.01, QED 0.14
Compound (SMILES): CCCC[C@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: KYRBYBXVVWQIJQ-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 466.6, ALogP 5.46, HBA 6, HBD 1, PSA 81.54, QED 0.25
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C(F)(F)F)cc2)cc(OCCc2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIKey: KWJPWFIDIAXISF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 602.6, ALogP 7.49, HBA 6, HBD 1, PSA 81.54, QED 0.12
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(OC(F)(F)F)cc2)cc(OCCc2ccc(OC(F)(F)F)cc2)n1)C(=O)O
InChIKey: PDDCQAHTKIBSGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 634.6, ALogP 7.25, HBA 8, HBD 1, PSA 100, QED 0.1
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1C
InChIKey: GZLVSENHITVGAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 455.59, ALogP 4.46, HBA 9, HBD 1, PSA 89.25, QED 0.42
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCC1)c1sccc12
InChIKey: GVDQFVNVDQGADB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to human recombinant 5HT6 receptor expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 399.5, ALogP 3.53, HBA 8, HBD 1, PSA 89.25, QED 0.56
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: WZPLASCIIHQSOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.53, ALogP 3.92, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NC1CCCCCC1)c1sccc12
InChIKey: TYYUBMJBIGDQNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 427.56, ALogP 4.31, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NCCC(C)C)c2sccc23)cc1C
InChIKey: MRUTUEBJWZBSFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 429.57, ALogP 4.25, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): C=CCN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.O=C(O)C(=O)O
InChIKey: MAGGPUVZORYGHD-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity against human urotensin 2 receptor expressed in human NIH373 cells assessed as beta-galactosidase activity after 5 days by R-SAT assay
Measurement: EC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.87, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3ccnc3CN(C)C)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: QZYXEXGJVTZDIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 542.57, ALogP 5.56, HBA 6, HBD 1, PSA 67.46, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(-n3cnc(CN4CCCC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: MTFOFJIZLSONJH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 568.6, ALogP 6.1, HBA 6, HBD 1, PSA 67.46, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: ZRIKPFNXTUUJLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: MCFGKFVUYVDWJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: APNDYFIEHLWGLX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 531.58, ALogP 5.06, HBA 5, HBD 1, PSA 52.88, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: OHZCHMRAANNRTL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 518.54, ALogP 5.15, HBA 5, HBD 1, PSA 58.87, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: RDCYNLGLVSUJKF-MHZLTWQESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.34
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)O
InChIKey: CCDHGQMCZJIGRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 556.6, ALogP 5.27, HBA 10, HBD 1, PSA 167.82, QED 0.11
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O
InChIKey: QAVXVNRRFIPLAF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 516.62, ALogP 5.2, HBA 8, HBD 1, PSA 129.12, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCc2ccsc2)cc(OCCc2ccsc2)n1)C(=O)O
InChIKey: QIQCUUUCCIRHPV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 478.66, ALogP 5.58, HBA 8, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCCC2)cc(OCCC2CCCCCC2)n1)C(=O)O
InChIKey: PFAJPYMMIWKJDD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.75, ALogP 7.69, HBA 6, HBD 1, PSA 81.54, QED 0.16
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
InChIKey: JIQMZCWTMHNZTD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 5 mins
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 478.7, ALogP 6.91, HBA 6, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): CCCCC(Sc1nc(OCCC2CCCC2)cc(OCCC2CCCC2)n1)C(=O)O
InChIKey: ITLSBXVSQMLKTA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.65, ALogP 6.13, HBA 6, HBD 1, PSA 81.54, QED 0.27
Compound (SMILES): CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O
InChIKey: AUDRYVXFWHBEQO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase-mediated product formation from arachidonic acid after 5 to 10 mins by HPLC analysis
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.54, ALogP 4.57, HBA 6, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
InChIKey: NXNTUEAGQHEFGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 398.57, ALogP 5.06, HBA 6, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): CCCCCCC(Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O
InChIKey: CTKVVCDWNBLQHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma-LBD expressed in COS7 cells co-transfected with Gal4 by luciferase based transactivation assay
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 494.66, ALogP 6.24, HBA 6, HBD 1, PSA 81.54, QED 0.14
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCC2)c2sccc23)cc1
InChIKey: NSEHRIZQWBBNBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 413.53, ALogP 3.83, HBA 8, HBD 1, PSA 89.25, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(I)cc2)CCN(Cc2c[nH]c3ncccc23)CC1
InChIKey: MNADEBJCMFYRHR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 433.29, ALogP 3.65, HBA 3, HBD 2, PSA 52.15, QED 0.62
Compound (SMILES): CSc1ccc(C2(O)CCN(Cc3c[nH]c4ncccc34)CC2)cc1.O=C(O)C(=O)O
InChIKey: ZJBZVVQBBIUPAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 8.07 nM (pChEMBL 8.09000015258789)
Descriptors: MW 353.49, ALogP 3.77, HBA 4, HBD 2, PSA 52.15, QED 0.7
Compound (SMILES): O=C(O)C(=O)O.OC1(c2ccc(Br)cc2)CCN(Cc2cc3ccccc3o2)CC1
InChIKey: GHKHUBAZRNLMQZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain homogenates after 1 hr by liquid scintillation counting
Measurement: Ki = 2.45 nM (pChEMBL 8.609999656677246)
Descriptors: MW 386.29, ALogP 4.68, HBA 3, HBD 1, PSA 36.61, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC2CCCCCC2)c2sccc23)cc1
InChIKey: PHGUINFRXCROFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.58, ALogP 4.61, HBA 8, HBD 1, PSA 89.25, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)c1nnn2c1nc(NC1CCCCC1)c1sccc12
InChIKey: CLVDURMOTVQKST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced cAMP production
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 447.97, ALogP 4.57, HBA 8, HBD 1, PSA 89.25, QED 0.49
Compound (SMILES): CC(=O)Oc1cc(/C=C/c2ccc(N)cc2)cc(OC(C)=O)c1
InChIKey: QERWBDJMMUMFOT-ONEGZZNKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 311.34, ALogP 3.29, HBA 5, HBD 1, PSA 78.62, QED 0.41
Compound (SMILES): Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: MDUTXYLPODCITG-OWOJBTEDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated with NADP+ for 10 mins before substrate addition measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.26, ALogP 2.85, HBA 3, HBD 3, PSA 66.48, QED 0.55
Compound (SMILES): CN1C(=O)c2ccc(OC(=O)CCc3ccc(N)cc3)cc2C1=O
InChIKey: FCPZWAQOMCDXRA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin after 3 mins
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.34, ALogP 2.03, HBA 5, HBD 1, PSA 89.7, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: PTHOPDLXQDYKMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type human ABL after 1 hr by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 545.61, ALogP 5.45, HBA 5, HBD 1, PSA 52.88, QED 0.35