lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: BHDAOCAOTBBVOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 457.48, ALogP 3.83, HBA 6, HBD 2, PSA 83.81, QED 0.59
Compound (SMILES): COCCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: OVRXDSQQCRJQMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.5, ALogP 3.46, HBA 7, HBD 2, PSA 93.04, QED 0.47
Compound (SMILES): C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1
InChIKey: LXCSAPOGAXFOIJ-LSDHHAIUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
InChIKey: LXCSAPOGAXFOIJ-GJZGRUSLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CN(C)C(=O)c1cc(CNc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: SKJQTAKRMQWQSC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 443.45, ALogP 3.22, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CN(C)C(=O)c1cc(CN(C)c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: NWMAIWLSPZJKEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 457.48, ALogP 3.25, HBA 6, HBD 0, PSA 66.23, QED 0.59
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: YZPXOELSBMGYGO-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 471.5, ALogP 3.81, HBA 6, HBD 0, PSA 66.23, QED 0.56
Compound (SMILES): C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: WKBARHXLSQPDRQ-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 458.46, ALogP 3.75, HBA 6, HBD 0, PSA 72.22, QED 0.58
Compound (SMILES): CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: WFEKZUTYCXQXCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human recombinant PI3Kdelta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 497.54, ALogP 4.34, HBA 6, HBD 0, PSA 66.23, QED 0.52
Compound (SMILES): C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: HULWHZOGNQAZMZ-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.53, ALogP 3.17, HBA 7, HBD 1, PSA 86.46, QED 0.53
Compound (SMILES): C[C@H](c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: UOZWDNWNBWHNIU-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.57, ALogP 3.7, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: ZVPJBYZIHCWVQP-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence assay in presence of SP peptide
Measurement: Kd = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 834.86, ALogP 3.78, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: JREBGRHWCUPUKA-DSPMFFIESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 698.87, ALogP 1.75, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: NYBRMXDKXYPGRK-DSPMFFIESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence assay in presence of SP peptide
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 835.85, ALogP 3.97, HBA 7, HBD 6, PSA 200.19, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: WWUPAOQRBLVDHW-DSPMFFIESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain MOR after 2 hrs
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 699.85, ALogP 1.93, HBA 7, HBD 6, PSA 200.19, QED 0.13
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N(C)Cc2ccccc2)C1=O
InChIKey: DXDAOPRJHIBOSF-QAXCHELISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain MOR after 2 hrs
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 684.84, ALogP 1.36, HBA 7, HBD 7, PSA 206.97, QED 0.07
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccc(Br)cc2)c2noc(=O)n21
InChIKey: HXZWMRQMVOIXHQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 423.21, ALogP 3.94, HBA 6, HBD 0, PSA 57.26, QED 0.75
Compound (SMILES): CCOC1(c2ccc(Br)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: OAMJWPLGTPOCHV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.27, ALogP 3.93, HBA 6, HBD 0, PSA 57.26, QED 0.66
Compound (SMILES): O=c1onc2n1-c1ccccc1SC2(OCC(F)(F)F)c1ccc(Br)cc1
InChIKey: PFZOBHSCNYUKMJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 10 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.24, ALogP 4.47, HBA 6, HBD 0, PSA 57.26, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCc2ccccc2)C1=O
InChIKey: UCCJAMQRFDRLBW-YPKYBTACSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain MOR after 2 hrs
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 670.82, ALogP 1.01, HBA 7, HBD 8, PSA 215.76, QED 0.07
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CMQPBJQRYACTFV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain MOR after 2 hrs
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 822.85, ALogP 3.51, HBA 7, HBD 7, PSA 206.97, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C)c1CC(N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N(C)CC(=O)N(C)Cc1ccccc1
InChIKey: OHVOJDRKZAWKAU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain MOR after 2 hrs
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 686.86, ALogP 1.47, HBA 7, HBD 7, PSA 206.97, QED 0.06
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(N)=O)C1=O
InChIKey: VBTIGXSUDIFYPI-GVAUOCQISA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]OFQ/nociceptin from human nociceptin receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 594.72, ALogP -0.43, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): CCCCCCCCn1c2c(c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc31)CNCC2
InChIKey: IHEQUDHSBLIGIK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Non-competitive inhibition of human recombinant SIRT2 using Z-QPK(Me)2K(Ac) as substrate assessed as decrease in maximal enzyme activity preincubated for 60 mins followed by substrate addition measured after 30 mins by double-reciprocal plot analysis in presence of 185 to 5000 uM NAD+
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 438.64, ALogP 5.72, HBA 4, HBD 1, PSA 51.1, QED 0.43
Compound (SMILES): CCOc1nc(NC(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCC4)c(-c4ccc(F)cn4)n(C)c3c2)ccc1/C=C/C(=O)O
InChIKey: HOFWSEVNXPHVMC-SFQUDFHCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of serotonin 5-HT2A receptor (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 613.69, ALogP 6.08, HBA 7, HBD 3, PSA 135.44, QED 0.18
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)Cn2c(=O)c(Cc3ccccc3)nc3ccccc32)cc1
InChIKey: QXSVPZNMSDJBDC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by fluorometric assay
Measurement: IC50 = 28.64 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.48, ALogP 2.76, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)N(C)c5ccccc56)ccc34)cn2)CC1
InChIKey: JZIZUMLXHJPWJH-WQRKFILVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 490.61, ALogP 4.28, HBA 5, HBD 1, PSA 68.36, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc([C@@H]4C[C@@]45C(=O)N(C)c4ccccc45)ccc23)cc1
InChIKey: RBHLIUIZXOCECI-WCJYFFLOSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 448.57, ALogP 5.2, HBA 3, HBD 1, PSA 52.23, QED 0.46
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CC[C@@H](F)C4)cc3)n[nH]c2c1
InChIKey: HYQVDRMLTQMPMN-ABKNGVQNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.57, ALogP 5.65, HBA 3, HBD 2, PSA 61.02, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCCCC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: BVEKREGXHABVFX-KQWMEKAXSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 504.63, ALogP 6.11, HBA 4, HBD 2, PSA 70.25, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: CFVRISSXNGRSCL-PPDHBDSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 520.63, ALogP 4.98, HBA 5, HBD 1, PSA 70.69, QED 0.39
Compound (SMILES): C[C@@H]1CN(Cc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)C[C@H](C)O1
InChIKey: JOCNOQUWDPPPRY-LYWAIKEGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.63, ALogP 5.72, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: DADASRPKWOGKCU-FVTQAUBDSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition Assay: Aurora A inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 20 μM ATP and 12 nM Aurora A (Invitrogen cat #PV3612). The % inhibition values were determined according to the manufacturer's directions and IC50 values were obtained using a non-linear 4 point logistic curve fit (XLfit4, IDBS)
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 534.66, ALogP 5.73, HBA 5, HBD 2, PSA 79.48, QED 0.33
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5C[C@@H](C)O[C@@H](C)C5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: UYYCHKFCCDPBMQ-AFYCESQPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.69, ALogP 5.75, HBA 5, HBD 1, PSA 70.69, QED 0.33
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3cccc(CN4CCOCC4)c3)n[nH]c2c1
InChIKey: CVMCIQIOWUFBGE-VLXKKGHZSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 476.58, ALogP 4.94, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc([C@H](C)N5CCOCC5)cc4)n[nH]c3c1)C(=O)N2C
InChIKey: HQCQFKQGMPBYGP-HQXRPOMGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.66, ALogP 5.54, HBA 5, HBD 1, PSA 70.69, QED 0.35
Compound (SMILES): O=C1Nc2ccccc2[C@]12C[C@H]2c1ccc2c(/C=C/c3ccc(CN4CCCOCC4)cc3)n[nH]c2c1
InChIKey: JIJRHKXILZVOCC-DAGBDIRBSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 490.61, ALogP 5.33, HBA 4, HBD 2, PSA 70.25, QED 0.4
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(/C=C/c4ccc(CN5[C@H](C)CN(C)C[C@@H]5C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: OQYLKJLEFFUOSP-AFYCESQPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 547.7, ALogP 5.64, HBA 5, HBD 2, PSA 73.49, QED 0.33
Compound (SMILES): CN1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: QQQHEKKJXCPXAX-SPGBXREFSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin) by ELISA
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 490.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.38
Compound (SMILES): CC(C)N1CCC(Oc2ccc(/C=C/c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccccc56)ccc34)cc2)CC1
InChIKey: RVUPIRNDZZGAJU-KTYYFCFMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using DBF as substrate by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: IJROQVYQUCVUHW-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells after 1 hrs
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 496.66, ALogP 4.08, HBA 4, HBD 1, PSA 69.88, QED 0.48
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(=O)N2CCCCC2)CC1
InChIKey: AIYQDXGDHMXECI-NDEPHWFRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells after 1 hrs
Measurement: Ki = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 496.74, ALogP 4.89, HBA 4, HBD 0, PSA 47.1, QED 0.43
Compound (SMILES): O=C([C@@H]1CCCN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1)N1CCCCC1
InChIKey: CWYCYSJSUHLIBI-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor expressed in HEK293 cells after 1 hrs
Measurement: Ki = 1684 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.7, ALogP 4.65, HBA 4, HBD 0, PSA 47.1, QED 0.49
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: WIWQJHNKUKGALJ-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 413.56, ALogP 5.36, HBA 3, HBD 1, PSA 32.7, QED 0.57
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: BBJHMWRIEHRQIS-NSOVKSMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): C=CCN1CC[C@@]2(CCCc3ccccc3)c3cc(O)ccc3O[C@H]2C1
InChIKey: FOTIPSDEAZIQOX-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity against human recombinant opioid kappa receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 349.47, ALogP 4.31, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: WLAXOBRBFRAGSH-ZEQRLZLVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity against human recombinant opioid kappa receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VRQOJSPHGRFTBR-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 427.59, ALogP 5.75, HBA 3, HBD 1, PSA 32.7, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: AAGKZYYLJCIWKQ-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 445.58, ALogP 5.89, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: DKZOPNMVUJOXRV-VMPREFPWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 1008 nM (pChEMBL 6)
Descriptors: MW 445.58, ALogP 5.89, HBA 3, HBD 1, PSA 32.7, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: JANNWATVAWEGEY-DQEYMECFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity against human recombinant opioid kappa receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 377.53, ALogP 4.92, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VVAUJGRUARTNBV-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 441.62, ALogP 6.14, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: UINYCIYEIIVYEA-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.61, ALogP 6.28, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: PDPBVYPSZLWGOI-KYJUHHDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity against human recombinant opioid mu receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 459.61, ALogP 6.28, HBA 3, HBD 1, PSA 32.7, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CC3CC3)C[C@@H]1O2
InChIKey: XQXRLEVMBWPGQK-UIOOFZCWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity against human recombinant opioid kappa receptor expressed in CHO cell membranes after 3 hrs by [35S]GTP-gamma-S binding assay
Measurement: ED50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: PMVVPLDTDILEGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Tyr181Cys mutant-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 396.48, ALogP 5.25, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: KWZBJWOQFABHPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant dopmaine D2L receptor expressed in CHOK1 cells assessed as intracellular Ca2+ levels by aequorin based radiometric and luminescence plate counting method
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 518.64, ALogP 3.57, HBA 7, HBD 1, PSA 97.87, QED 0.34
Compound (SMILES): Nc1nc2[nH]cc(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: JLRJTWXBYRMGEB-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of GARFTase in human KB cells expressing RFC/FRalpha/PCFT assessed as incorporation of [U-14C]-glycine into [14C]-formyl glycinamide ribonucleotide incubated for 1 hr followed by [U-14C]-glycine addition measured after 16 hrs
Measurement: IC50 = 61.03 nM (pChEMBL 7.210000038146973)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): C(/C=C/c1sc2c3ccccc3ccc2[n+]1CCCc1ccccc1)=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1.[I-]
InChIKey: RUWWPKPJOAZBIT-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 645.92, ALogP 11.23, HBA 3, HBD 0, PSA 7.12, QED 0.14
Compound (SMILES): CCCCN1/C(=C/C=C(Br)/C=C/C2=[N+](CCCC)c3ccc(Br)cc3C2(C)C)C(C)(C)c2cc(Br)ccc21.[I-]
InChIKey: LLDCJQQWMKMDPX-UHFFFAOYSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Displacement of [3H]-SAM from recombinant His6-tagged PRMT1 (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 5 mins prior to H4(1 to 20)-BTN peptide addition measured after 8 mins by scintillation proximity assay
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 704.41, ALogP 10.7, HBA 1, HBD 0, PSA 6.25, QED 0.19
Compound (SMILES): O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: PGGLRAWFUJMQBN-HXUWFJFHSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.89, ALogP 3.27, HBA 7, HBD 2, PSA 89.27, QED 0.61
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HJBSZHIETZPEQW-NQWXTVAOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.43, ALogP -0.91, HBA 10, HBD 4, PSA 150.97, QED 0.39
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O
InChIKey: REGVNYFRZZOKQV-NQWXTVAOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.42, ALogP -0.11, HBA 9, HBD 4, PSA 138.33, QED 0.44
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cccs4)nc31)[C@H](O)[C@@H]2O
InChIKey: HNKLOTLXGUSHSI-NQWXTVAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant A3 adenosine receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 15 mins
Measurement: EC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 424.49, ALogP 0.36, HBA 9, HBD 4, PSA 125.19, QED 0.45
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: RVLAHZAHALVQKF-AQPYCOETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed as reduction in [3H]-DA uptake incubated for 22 mins by micro beta scintillation counting analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.93, ALogP 1.01, HBA 9, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O
InChIKey: KZZIQBCUVRUILN-AQPYCOETSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human microsomes preincubated for 5 mins before substrate addition measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 503.38, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIKey: IXZQRHYGJJQAMO-RMIXPHLWSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Mixed-type inhibition of His-tagged human thymidylate synthase K47A mutant after 1 hr by dixon-plot method
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 954.08, ALogP -5.87, HBA 15, HBD 17, PSA 455.56, QED 0.01
Compound (SMILES): Cl.Fc1cccc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: ZFCKGWSPRRORFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 325.39, ALogP 2.57, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): Cl.c1cncc(CCCNCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: LUVKXYMOSKKHHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)coumarin as substrate assessed as formation of 7-hydroxy-4-trifluoromethylcoumarin incubated for 2 mins prior to NADPH addition by fluorimetric assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 308.39, ALogP 1.82, HBA 6, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): Cc1cncn1-c1nccc(CCNCCCc2cccc(F)c2)n1.Cl
InChIKey: NTYRNOKRWWTRNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)coumarin as substrate assessed as formation of 7-hydroxy-4-trifluoromethylcoumarin incubated for 2 mins prior to NADPH addition by fluorimetric assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 339.42, ALogP 2.87, HBA 5, HBD 1, PSA 55.63, QED 0.64
Compound (SMILES): Cl.Fc1cccc(C[C@@H]2C[C@H]2NCCc2ccnc(-n3ccnc3)n2)c1
InChIKey: YUNJDRCKQFFCDE-KQKCUOLZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using 7-benzyloxy-4-(trifluoromethyl)coumarin as substrate assessed as formation of 7-hydroxy-4-trifluoromethylcoumarin incubated for 2 mins prior to NADPH addition by fluorimetric assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 337.4, ALogP 2.56, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3CC(=O)c2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: ZWDWGLVLLJCBMR-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.04, QED 0.35
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
InChIKey: NYVUSSXLPQHLMH-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.48, ALogP 5.51, HBA 6, HBD 3, PSA 102.16, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
InChIKey: PVNWAPAWLNSQHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.61, ALogP 5.85, HBA 9, HBD 1, PSA 109.5, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: AOPRQCPYNNEYPV-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.63, ALogP 5.74, HBA 9, HBD 2, PSA 117.06, QED 0.19
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIKey: QLCVZRYQHBSADC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 541.61, ALogP 6.16, HBA 8, HBD 1, PSA 91.04, QED 0.24
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3N)cc2n1
InChIKey: JGQCTMHFTXGHEP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 542.6, ALogP 5.43, HBA 9, HBD 2, PSA 117.06, QED 0.2
Compound (SMILES): CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3Cl)cc2n1
InChIKey: LTKYUQAQPQMHNJ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.03, ALogP 6.5, HBA 8, HBD 1, PSA 91.04, QED 0.22
Compound (SMILES): CNc1ncc2c(F)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: KFTURBBKSPHDAZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.62, ALogP 5.88, HBA 9, HBD 2, PSA 117.06, QED 0.18
Compound (SMILES): CNc1ncc2c(Cl)cc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: MOEKDAUMPQWOMG-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 591.07, ALogP 6.4, HBA 9, HBD 2, PSA 117.06, QED 0.16
Compound (SMILES): Cc1ncc2ccc(Oc3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2n1
InChIKey: YVGNBSYAGOXRNK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 541.61, ALogP 6.01, HBA 8, HBD 1, PSA 105.03, QED 0.2
Compound (SMILES): Cc1nc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2s1
InChIKey: FMKSPJHSPNIVAS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: CTFSTDZNMXJUAP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 530.65, ALogP 6.55, HBA 7, HBD 1, PSA 82.91, QED 0.2
Compound (SMILES): CNc1nc2ccc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)cc2s1
InChIKey: XUIZYNXJUPSUNY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 545.67, ALogP 6.28, HBA 8, HBD 2, PSA 94.94, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(N)sc2c1
InChIKey: GNBOANVFMKLPAQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.64, ALogP 5.82, HBA 8, HBD 2, PSA 108.93, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(CF)sc2c1
InChIKey: KLMUKGOQPKWEOQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 548.64, ALogP 6.71, HBA 7, HBD 1, PSA 82.91, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)F)sc2c1
InChIKey: SSCBWUSFTGYEDY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 566.63, ALogP 7.18, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)c2c(-c3ccccc3)n(C)n(-c3ccccc3)c2=O)c(N)c1-c1ccc2nc(C(F)(F)F)sc2c1
InChIKey: DRQQNHJHIDNZOM-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 584.62, ALogP 7.26, HBA 7, HBD 1, PSA 82.91, QED 0.17
Compound (SMILES): Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
InChIKey: YPPSMYLMSKHYAY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.62, ALogP 6.49, HBA 6, HBD 1, PSA 82.91, QED 0.21
Compound (SMILES): Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
InChIKey: OFKRFKMCADRHKY-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thapsigargin-induced ER stress assessed as incorporation of L-azidohomoalanine into protein preincubated for 1 hr followed by thapsigargin induction measured over 30 mins by AlexaFluor 488 alkyne dye-based HCS assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 483.47, ALogP 4.93, HBA 6, HBD 1, PSA 77.04, QED 0.33
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIKey: FPVPSYCVUOIXCH-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human PBMC
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 269.09, ALogP 3.15, HBA 3, HBD 1, PSA 63.08, QED 0.91
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)c(F)c2)ncn1
InChIKey: LCWISMLAGSYMOD-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human PBMC
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 236.18, ALogP 2.12, HBA 3, HBD 1, PSA 63.08, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)ncn2)cc1Cl
InChIKey: DFJNJNRBWMZOFO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human PBMC
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 248.67, ALogP 2.8, HBA 3, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC(F)(F)F)c(Cl)c2)ncn1
InChIKey: HSGCDKCENGBLPX-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of KMO in human PBMC
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 318.64, ALogP 3.39, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): O=C(O)c1cc(-c2ccc(OC3CC3)c(Cl)c2)ncn1
InChIKey: UPKQDTLLVVTZQT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of KMO in rat microglia cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 290.71, ALogP 3.04, HBA 4, HBD 1, PSA 72.31, QED 0.94
Compound (SMILES): Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1
InChIKey: LBFYQISQYCGDDW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of ligand-induced WNT3A signaling in human PA-1 cells harboring TCF preincubated for 6 hrs before ligand addition measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 421.93, ALogP 3.91, HBA 5, HBD 1, PSA 63.05, QED 0.7
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DSJLYDGCBXUTCD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HTLPVYXAOHAAIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.49, ALogP 3.64, HBA 6, HBD 1, PSA 75.02, QED 0.65
Compound (SMILES): CC(Nc1cccc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: CFKIDVSIVXEAHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha mutant human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.94, ALogP 4.16, HBA 6, HBD 1, PSA 75.02, QED 0.62