lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(Cl)ccc32)NCc2ccc(cc2)CN1.O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: LKDYXSJYSUCDOG-JPJBAMNESA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 563.53, ALogP 7.51, HBA 2, HBD 2, PSA 31.82, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)c1cc[n+]2Cc2cccc(c2)C[n+]2ccc(c3cc(C)ccc32)NCc2ccc(cc2)CN1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: TVCARSXGAQAFJE-PNRDVOISSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 522.7, ALogP 6.82, HBA 2, HBD 2, PSA 31.82, QED 0.21
Compound (SMILES): O.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIKey: BEMLGAHIOGQORW-OCTSVFRTSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 430.55, ALogP 3.14, HBA 4, HBD 2, PSA 50.28, QED 0.42
Compound (SMILES): O.[Br-].[Br-].c1ccc2c(c1)c1cc[n+]2CCOCC[n+]2ccc(c3ccccc32)NCCSCCN1
InChIKey: VPEJJDZYLHWNFF-OCTSVFRTSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.62, ALogP 3.86, HBA 4, HBD 2, PSA 41.05, QED 0.4
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCOCCN1
InChIKey: IZKYFGZAHFXSNN-UQHZGTLSSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 446.62, ALogP 3.86, HBA 4, HBD 2, PSA 41.05, QED 0.4
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCSCCN1
InChIKey: RYSJIWLWBJMEIV-UQHZGTLSSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 462.69, ALogP 4.57, HBA 4, HBD 2, PSA 31.82, QED 0.38
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCSCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: ATKBVCXDVLDLTI-XJSLOMHZSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 444.65, ALogP 5.01, HBA 3, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): [I-].[I-].c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCSCCN1
InChIKey: JENIQSJJASNGBG-UBWVTSHMSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.65, ALogP 5.01, HBA 3, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1
InChIKey: LVWQNYUIFBOQNJ-WLOGLECFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.59, ALogP 4.63, HBA 3, HBD 2, PSA 48.89, QED 0.39
Compound (SMILES): O.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.OC1CCNc2cc[n+](c3ccccc23)CCCCC[n+]2ccc(c3ccccc32)NCC1
InChIKey: JWHORHIFGYYMAK-WLOGLECFSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 442.61, ALogP 4.42, HBA 3, HBD 3, PSA 52.05, QED 0.35
Compound (SMILES): O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCC2(CCN1)OCCO2
InChIKey: KRGVUSDZQDACQL-KNKZUEPUSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 484.64, ALogP 4.8, HBA 4, HBD 2, PSA 50.28, QED 0.35
Compound (SMILES): Nc1nc2ccc(OCc3ccccc3)cc2s1
InChIKey: DBWISUPGDHAXIT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 3.46, HBA 4, HBD 1, PSA 48.14, QED 0.78
Compound (SMILES): Cn1c2ccccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: XIGDXFCDNWREER-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Agonist activity at mouse TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 446.58, ALogP 4.42, HBA 6, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: BKMFDOGRJDKZHH-SUSBGDECSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.47
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: MVEBOWLCRZECEK-HWGIVQQCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 537.45
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: MSFBRNPFFXUBCS-JKIFHMNBSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 604.37
Compound (SMILES): B[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: MSFBRNPFFXUBCS-SHQUJPGESA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 604.37
Compound (SMILES): [11CH3]n1cc(Sc2ccc(Cl)cc2)c(-c2ccc3ccc(C(N)=O)nc3c2)n1
InChIKey: OYPLADYECBDMNJ-BJUDXGSMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.89, ALogP 4.54, HBA 5, HBD 1, PSA 73.8, QED 0.55
Compound (SMILES): NC(=O)[C@H]1C[C@@H]1c1ccc(-c2nn(C3CC3)cc2Sc2ccc(Cl)cc2)cc1
InChIKey: JBSBOJRBMICSPP-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.94, ALogP 5.28, HBA 4, HBD 1, PSA 60.91, QED 0.6
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2nc(C3CC3)n(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: JTNJHVMHCJOQKC-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.01, ALogP 5.36, HBA 5, HBD 0, PSA 51.02, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cc2)c(Sc2ccc(Cl)cn2)n1C
InChIKey: XZDXWCNFNPOZDA-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 426.97, ALogP 4.79, HBA 5, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: WRBFPGYDKJBYBI-SJORKVTESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2c(Sc3ccc(Cl)cn3)ncn2C)cc1
InChIKey: VMUDUGYQARUVSK-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2nc[nH]c2Sc2ccc(Cl)cn2)cc1
InChIKey: JCDQNWAFZWEYBZ-CVEARBPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 398.92, ALogP 4.47, HBA 4, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(N)=O)cc2)c1Sc1ccc(Cl)cn1
InChIKey: WCLZHKUMTXYZSB-CABCVRRESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 384.89, ALogP 3.88, HBA 5, HBD 1, PSA 73.8, QED 0.72
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: HFGOIDRTZLGILV-CVEARBPZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.92, ALogP 4.14, HBA 5, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(CCF)c2Sc2ccc(Cl)cn2)cc1
InChIKey: RTPIAMOYIHBFLZ-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 444.96, ALogP 4.91, HBA 5, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cn1
InChIKey: OULHELCNZOKISR-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 430.94, ALogP 4.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cn2)cc1
InChIKey: YGEYEIKRQXVBIX-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.96, ALogP 4.82, HBA 5, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CN(C)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: GDYYVTDLGAOGIW-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.96, ALogP 5.08, HBA 4, HBD 0, PSA 38.13, QED 0.59
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(N)=O)cc2)c1Sc1ccc(Cl)cc1
InChIKey: CNFNNGZQMWPCGR-SJORKVTESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 383.9, ALogP 4.48, HBA 4, HBD 1, PSA 60.91, QED 0.71
Compound (SMILES): CNC(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: SUVUUEPZOQGVFO-MSOLQXFVSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 397.93, ALogP 4.74, HBA 4, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Cn1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)NCCF)cc2)c1Sc1ccc(Cl)cc1
InChIKey: WPDKWBUTITWEQY-MOPGFXCFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.95, ALogP 5.08, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(CCF)C(=O)[C@H]1C[C@@H]1c1ccc(-c2ncn(C)c2Sc2ccc(Cl)cc2)cc1
InChIKey: FDFGHQMJROPWJE-UXHICEINSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in CHO cell lysates assessed as arachidonyl-7-amino-4-methylcoumarin amide hydrolysis to 7-amino 4-methyl coumarin preincubated for 15 mins prior to substrate addition measured after 1 to 3 hrs by fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.98, ALogP 5.42, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): [3H]C([3H])([3H])n1cnc(-c2ccc([C@H]3C[C@@H]3C(=O)N(C)C)cc2)c1Sc1ccc(Cl)cn1
InChIKey: WRBFPGYDKJBYBI-RLQOPPFOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Binding affinity to FAAH in rat cortical homogenates
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 412.95, ALogP 4.48, HBA 5, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: BRTOZFXRYMYSOF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT K642E mutant (unknown origin) expressed in human GIST882 cells assessed as cell growth inhibition by ATP-depletion assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 479.59, ALogP 4.25, HBA 7, HBD 3, PSA 95.07, QED 0.36
Compound (SMILES): [2H]C([2H])([2H])N1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: KTUFNOKKBVMGRW-BMSJAHLVSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT K642E mutant autophosphorylation (unknown origin) expressed in human GIST882 cells by ELISA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: KYXXZGFCBQFNOQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human dopamine D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 508.45, ALogP 5.54, HBA 4, HBD 1, PSA 52.65, QED 0.33
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIKey: IAXCCAHOKNMOII-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 463.65, ALogP 5.15, HBA 5, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: OBWVPNLXYFESGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 424.59, ALogP 3.48, HBA 5, HBD 1, PSA 48.05, QED 0.62
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(SC)cc2)CC1
InChIKey: NJEUWDQVSSOGDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 427.61, ALogP 4.14, HBA 5, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: QIMGMHULMOXSPU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 421.54, ALogP 4.16, HBA 5, HBD 1, PSA 57.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: MRZXGFAYAQXVTL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.56, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.58
Compound (SMILES): C=Cc1ccc(C(=O)NCCCCN2CCCN(c3ccccc3OC)CC2)cc1
InChIKey: FXMDNGYJSZHADA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 407.56, ALogP 4.06, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)cc2)CC1
InChIKey: XNEFEJLBHUTYJL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 415.97, ALogP 4.07, HBA 4, HBD 1, PSA 44.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: KFYDJOCWGSDKIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.51, ALogP 3.56, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(C)s2)CC1
InChIKey: PCUAVOCFDVWQAA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 401.58, ALogP 3.79, HBA 5, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: SCWHHXLTCHIVBS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.56, ALogP 3.9, HBA 4, HBD 2, PSA 60.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: MGLBPQCNRNAVCP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 437.61, ALogP 4.63, HBA 5, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccccc3)s2)CC1
InChIKey: FHXDBZHSFZNQBN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.65, ALogP 5.15, HBA 5, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCO)cc2)CC1
InChIKey: PITWYMITJRIVTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 425.57, ALogP 2.95, HBA 5, HBD 2, PSA 65.04, QED 0.57
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: MWNMVEFIIAOCJG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 483.61, ALogP 4.63, HBA 5, HBD 1, PSA 61.88, QED 0.37
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)s2)CC1
InChIKey: GWGVZWMERZAHNI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 466.45, ALogP 4.24, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccc(F)cc3)s2)CC1
InChIKey: MGDBVKSSHFDIJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.64, ALogP 5.29, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Cl)nc2)CC1
InChIKey: PECGTMPBAIIWKZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.95, ALogP 3.47, HBA 5, HBD 1, PSA 57.7, QED 0.53
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(Br)nc2)CC1
InChIKey: YEQXLZYCVNXKRF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 461.4, ALogP 3.58, HBA 5, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): COc1ccccc1N1CCCN(CCCCNC(=O)c2cccc(OC)c2OC)CC1
InChIKey: IVQSQRPBZRNZBV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 441.57, ALogP 3.43, HBA 6, HBD 1, PSA 63.27, QED 0.57
Compound (SMILES): CNc1ccc(C(=O)NCCCCN2CCCN(c3ccccc3OC)CC2)cc1
InChIKey: RMHPZAHOFLURDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 410.56, ALogP 3.46, HBA 5, HBD 2, PSA 56.84, QED 0.62
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](O)CC1
InChIKey: CRCKNDMRYHWSFU-GMTAPVOTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](O)CC1
InChIKey: CRCKNDMRYHWSFU-MXWKQRLJSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCC[C@@H](O)C1
InChIKey: PSXHOFQSKGRHCR-GMTAPVOTSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.68
Compound (SMILES): CO[C@H]1CC[C@H](n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)CC1
InChIKey: XWRWZQJAOJYIJU-IJLUTSLNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 314.39, ALogP 3.1, HBA 5, HBD 2, PSA 75.96, QED 0.78
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)CC1
InChIKey: HIXYDBSLZYKHEU-IJLUTSLNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.4, ALogP 3.6, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)F)CC1
InChIKey: SIBOOLLVAJCRIK-IJLUTSLNSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 363.41, ALogP 3.3, HBA 5, HBD 3, PSA 78.76, QED 0.65
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-MXWKQRLJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](NCC(F)(F)F)C1
InChIKey: QEKANLQOSSFFGI-VWYCJHECSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 367.38, ALogP 3.21, HBA 5, HBD 3, PSA 78.76, QED 0.66
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-IJLUTSLNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@@H](C#N)CC1
InChIKey: ANDWOIMHOOWCLK-UTUOFQBUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 309.37, ALogP 3.22, HBA 5, HBD 2, PSA 90.52, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: IKSRDHMMQOCRHN-JHJVBQTASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3.61, HBA 5, HBD 2, PSA 90.52, QED 0.77
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CCC#N)CC1
InChIKey: LLRNGFSFYHDPKW-MGPQQGTHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.43, ALogP 4, HBA 5, HBD 2, PSA 90.52, QED 0.75
Compound (SMILES): OCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HMJUPPDIEBZXPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 270.34, ALogP 2.91, HBA 4, HBD 2, PSA 66.73, QED 0.75
Compound (SMILES): OCCc1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: NYIDMIPBBSZNSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 284.36, ALogP 2.95, HBA 4, HBD 2, PSA 66.73, QED 0.78
Compound (SMILES): C[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: KRUKZZXGKYDAAT-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 284.36, ALogP 3.47, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC(C)(O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: ODKRLHFQINJCSV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 298.39, ALogP 3.65, HBA 4, HBD 2, PSA 66.73, QED 0.76
Compound (SMILES): CC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): CC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: HHCLTHAKVRSHMV-CQSZACIVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 298.39, ALogP 3.86, HBA 4, HBD 2, PSA 66.73, QED 0.77
Compound (SMILES): OC[C@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): OC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: UGFAJWBMCYHJFG-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as inhibition of EPO-induced STAT5 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 300.36, ALogP 2.44, HBA 5, HBD 3, PSA 86.96, QED 0.69
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CC(F)(F)F)CC1
InChIKey: RSHHUIIGMVULDH-SNVBAGLBSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.38, ALogP 3.17, HBA 5, HBD 2, PSA 69.97, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: JRWILHWFQCKSTH-GFCCVEGCSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 338.42, ALogP 2.52, HBA 6, HBD 2, PSA 93.76, QED 0.76
Compound (SMILES): CCN1CCC(n2c([C@@H](C)O)nc3cnc4[nH]ccc4c32)C(F)(F)C1
InChIKey: XXFZOVSPBCEWTB-VUUHIHSGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-induced STAT3 phosphorylation incubated for 20 mins followed by IL6 challenge for 30 mins
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 349.39, ALogP 2.87, HBA 5, HBD 2, PSA 69.97, QED 0.76
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@@H]1CCCN(C(=O)CC#N)C1
InChIKey: BKVMTNCJXJBZBI-VXGBXAGGSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr as substrate after 30 mins in presence of ATP
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 352.4, ALogP 2.04, HBA 6, HBD 2, PSA 110.83, QED 0.75
Compound (SMILES): C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1[C@H]1CCCOC1
InChIKey: VSKQOMHTMYZRLK-ZJUUUORDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Reversible inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.33, ALogP 2.32, HBA 5, HBD 2, PSA 75.96, QED 0.76
Compound (SMILES): COCCN(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: FTGUWURNNBVUBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 422.47, ALogP 3.49, HBA 7, HBD 3, PSA 107.64, QED 0.38
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CCC3)[nH]n2)n1)c1ccc2[nH]ccc2c1
InChIKey: PVZRBQHDDWNKDW-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 373.46, ALogP 4.87, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): CC(CO)N(Cc1cc(F)cc2[nH]ncc12)c1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: GHYZGSZITPRQRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 422.47, ALogP 3.22, HBA 7, HBD 4, PSA 118.64, QED 0.34
Compound (SMILES): C[C@H](Nc1nccc(Nc2cc(C3CC3(F)F)[nH]n2)n1)c1ccc2[nH]cnc2c1
InChIKey: WTEGSNARHOVIJM-NUHJPDEHSA-N
Target: Serine/threonine-protein kinase PAK 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13177
Assay: Inhibition of PAK2-mediated MEK1 phosphorylation at Ser298 in human EBC1 cells after 2 hrs by HTRF assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 396.41, ALogP 4.12, HBA 6, HBD 4, PSA 107.2, QED 0.39
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: ZWUWGLTVWPXQQS-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.33, ALogP 1.94, HBA 7, HBD 2, PSA 126.28, QED 0.82
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: XZRLHXIFWZKMCO-MRXNPFEDSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.77, ALogP 2.59, HBA 7, HBD 2, PSA 126.28, QED 0.78
Compound (SMILES): CC1(C)OC(N)=N[C@](C)(c2nc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C1(F)F
InChIKey: VZKPBWICQCZMIB-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 452.82, ALogP 3.37, HBA 7, HBD 2, PSA 126.28, QED 0.73
Compound (SMILES): COCC[C@]1(c2nc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)OCC1(F)F
InChIKey: PSPGXNMAHYIESQ-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.41, ALogP 2.26, HBA 8, HBD 2, PSA 135.51, QED 0.69
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: LOLRSSGXRIPFCB-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.76, ALogP 3.74, HBA 6, HBD 2, PSA 102.49, QED 0.67
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: CGFNKFZCIRBOAD-OAHLLOKOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.2, ALogP 3.37, HBA 6, HBD 2, PSA 102.49, QED 0.77
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3ncc(OCC(F)F)nc3N)ccc2F)N=C(N)OCC1(F)F
InChIKey: FKUWIXCLOXGDMB-MRXNPFEDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 461.35, ALogP 1.68, HBA 9, HBD 3, PSA 150.63, QED 0.55
Compound (SMILES): C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F
InChIKey: PUANGZKWYIUWGX-CQSZACIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using Q-C(HS03)-lle-Asp-Leu-Ala-Val-Leu-Asp-HN-CH2-CH2-Mca as substrate incubated for 1 hr measured every 1 min for 15 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.74, ALogP 2.91, HBA 7, HBD 2, PSA 107.42, QED 0.71
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4OC)c3c2s1
InChIKey: CLIWAKTWXZNUAC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) after 120 mins in presence of [33P]-ATP
Measurement: IC50 = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 395.44, ALogP 3.97, HBA 9, HBD 2, PSA 102.24, QED 0.39
Compound (SMILES): COC(=N)c1nc2ccc3ncnc(Nc4ccc(Br)cc4F)c3c2s1
InChIKey: ZBELDPMWYXDLNY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: HotSpot Technology Assay: The DYRK1A and DYRK1B kinase assays to determine IC50 values were performed by Reaction Biology Corporation using HotSpot technology Worldwide website: reactionbiology.com, Malvern, PA). Kinase reaction with specific kinase/ substrate pair along with required cofactors was carried out in 20 mM Hepes pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Purified recombinant kinase was incubated with serial 3-fold dilutions of test compounds starting at a final concentration of 10 μM. Reaction was initiated by addition of a mixture of ATP (Sigma, St. Louis MO) and 33P ATP (Perkin Elmer, Waltham MA) to a final concentration of 10 μM and was carried out at room temperature for 120 min, followed by spotting of the reaction onto P81 ion exchange filter paper (Whatman Inc., Piscataway, NJ). Unbound phosphate was removed by extensive washing of filters in 0.75% Phosphoric acid.
Measurement: IC50 = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 432.28, ALogP 4.86, HBA 7, HBD 2, PSA 83.78, QED 0.36