lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ODGKMAMTCROCJI-CYBMUJFWSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NELIWFYNFRAAFX-CYBMUJFWSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: COYPNKZCINCUIP-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 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: IKOMEEOWOYEDAK-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 501.53, ALogP 3.8, HBA 7, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ZSSRTWRLQWTKMG-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 487.5, ALogP 3.15, HBA 7, HBD 2, PSA 95.25, QED 0.53
Compound (SMILES): CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: VWTYNLODLZUBHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 485.53, ALogP 4.56, HBA 6, HBD 1, PSA 75.02, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NEJMTWJKPMUVTN-OAHLLOKOSA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 469.49, ALogP 3.93, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: LSWRDSWKOXNBIK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.52, ALogP 4.32, HBA 6, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: QAIOJDJCHIQGCO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 497.54, ALogP 4.71, HBA 6, HBD 1, PSA 75.02, QED 0.55
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: HANNCOPSXXARJM-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 499.51, ALogP 3.55, HBA 7, HBD 1, PSA 84.25, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: VHMBIMDLAGQBLT-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.54
Compound (SMILES): CNC(=O)c1cc([C@@H](C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JPRUSXLWICAZQV-CYBMUJFWSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.45, ALogP 3.44, HBA 6, HBD 2, PSA 83.81, QED 0.63
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2 by Kinase-Glo Plus assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 8.64 nM (pChEMBL 8.0600004196167)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 40 mins by LC-MS analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 2.31 nM (pChEMBL 8.640000343322754)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Activation of DOR in mouse vas deferens
Measurement: IC50 = 7.76 nM (pChEMBL 8.109999656677246)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 594.72, ALogP -0.43, HBA 7, HBD 8, PSA 229.75, QED 0.09
Compound (SMILES): Cc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: ALALCIAEYMCOHS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.37, ALogP 3.8, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)cc1
InChIKey: LMOBYGWAACPURY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.37, ALogP 3.5, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3)cc12
InChIKey: DICJRBUBIKSAOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccc(Cl)c3)cc12
InChIKey: HECYJHJYBPUTQH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.79, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)c(Cl)c3)cc12
InChIKey: ZBTXOTUPONUXLS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: FJQYIVWZWHMWKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(C(F)(F)F)cc3)cc12
InChIKey: DWLIDYVUXMDVQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.34, ALogP 4.51, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3F)cc12
InChIKey: GAMSOECPTUHWGO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.32, ALogP 3.77, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Cl)cc3F)cc12
InChIKey: ANUQTCOCHOXYDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.77, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(F)cc3Cl)cc12
InChIKey: RDQLUYGIOULCSF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.78, ALogP 4.28, HBA 5, HBD 1, PSA 64.69, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3sc4c(N)ncnc4c3c2)c(F)c1
InChIKey: RKCIEJLWQSGCEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.36, ALogP 3.64, HBA 6, HBD 1, PSA 73.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc(Br)cc3)cc12
InChIKey: YJJZDDGUGREAMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.24, ALogP 4.25, HBA 5, HBD 1, PSA 64.69, QED 0.55
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc([N+](=O)[O-])cc3)cc12
InChIKey: YSIJTMOSLJNRIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 3.4, HBA 7, HBD 1, PSA 107.83, QED 0.45
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3ccc4c(c3)OCO4)cc12
InChIKey: XRBJGODILDBFFI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.35, ALogP 3.22, HBA 7, HBD 1, PSA 83.15, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cccs3)cc12
InChIKey: XYQWUYOWUDHLCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.37, ALogP 3.55, HBA 6, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Nc1ncnc2c1sc1ncc(-c3cncnc3)cc12
InChIKey: IKPCAFAGSWVCRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.32, ALogP 2.28, HBA 7, HBD 1, PSA 90.47, QED 0.57
Compound (SMILES): Nc1ncnc2c1sc1nc(-c3ccc(Cl)cc3Cl)ccc12
InChIKey: PRDPPBUPABYLQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by scintillation counting analysis in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.23, ALogP 4.8, HBA 5, HBD 1, PSA 64.69, QED 0.54
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 5 mM NAD+
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
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: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (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] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) by multi-well spectrophotometry
Measurement: IC50 = 5.332 nM (pChEMBL 8.270000457763672)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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: 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition Assay: The enzymatic activity of FLT3 was determined using the Z-Lyte assay kit from Invitrogen (Invitrogen cat #PV3191). The assay was performed using the recommended manufacturer's instructions with 117.5 uM ATP and 1 nM FLT3 (Invitrogen cat #PV3182). 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 = 550 nM (pChEMBL 6.260000228881836)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition Assay: Aurora B inhibition was determined using the Z-Lyte assay kit from Invitrogen. The assay was performed using the recommended manufacturer's instructions with 128 μM ATP and 28 nM Aurora B (Invitrogen cat #PV3970). 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 < 100 nM (pChEMBL 7)
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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
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: 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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: 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 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 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 518.66, ALogP 6.36, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: PINIWKKIOHMJTQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 398.47, ALogP 0.26, HBA 7, HBD 2, PSA 135.99, QED 0.59
Compound (SMILES): NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: IJROQVYQUCVUHW-LJAQVGFWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 594 nM (pChEMBL 6.230000019073486)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells after 1 hr
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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(CCc3ccc(F)cc3)C[C@@H]1O2
InChIKey: XJUREIRNEDTGCW-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3F)C[C@@H]1O2
InChIKey: BBJHMWRIEHRQIS-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.55, ALogP 5.5, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCCc3ccccc3)C[C@@H]1O2
InChIKey: KQGTVEGNBIETMX-VMPREFPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.59, ALogP 5.75, HBA 3, HBD 1, PSA 32.7, QED 0.5
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: ZJYXDBCNDMMCRG-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
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: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
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: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.5, ALogP 4.53, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: QBIYHZOXJQXVGU-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: VPKXLCFVDBLSBX-NSOVKSMOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.56, ALogP 6.38, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VRQOJSPHGRFTBR-VMPREFPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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(CCCc3ccccc3)C[C@@H]1O2
InChIKey: RGIHZEBFKDBGLU-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.62, ALogP 6.14, HBA 3, HBD 1, PSA 32.7, QED 0.4
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: XRBIPJDATYXOKH-VMPREFPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
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: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 377.53, ALogP 4.92, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: HPDNBYLYKPITBH-VMPREFPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1769 nM (pChEMBL 5.75)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCc3ccccc3)CCN(CCc3cccc(C(F)(F)F)c3)C[C@@H]1O2
InChIKey: XWDGKVHZDAUUHX-VMPREFPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3184 nM (pChEMBL 5.5)
Descriptors: MW 495.59, ALogP 6.77, HBA 3, HBD 1, PSA 32.7, QED 0.35
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3)C[C@@H]1O2
InChIKey: VVAUJGRUARTNBV-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 177 nM (pChEMBL 6.75)
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(CCc3ccc(C(F)(F)F)cc3)C[C@@H]1O2
InChIKey: VXBHWQCEDNMXSE-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 509.61, ALogP 7.16, HBA 3, HBD 1, PSA 32.7, QED 0.31
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: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 391.56, ALogP 5.31, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): Oc1ccc2c(c1)[C@]1(CCCCCc3ccccc3)CCN(CCc3ccccc3C(F)(F)F)C[C@@H]1O2
InChIKey: JGYRRQGTAWMJLO-KYJUHHDHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human recombinant opioid kappa receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 1119 nM (pChEMBL 5.949999809265137)
Descriptors: MW 509.61, ALogP 7.16, HBA 3, HBD 1, PSA 32.7, QED 0.31
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 DNA polymerase-independent RNase H activity after 1 hr
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.48, ALogP 5.25, HBA 5, HBD 2, PSA 66.38, QED 0.46
Compound (SMILES): Fc1ccc(CN=C=S)cc1
InChIKey: LPVNPJMEWWUFHD-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 167.21, ALogP 2.43, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): Fc1cccc(CN=C=S)c1
InChIKey: CCKNPKNHNFDGND-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 167.21, ALogP 2.43, HBA 2, HBD 0, PSA 12.36, QED 0.49
Compound (SMILES): NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: KWZBJWOQFABHPF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human recombinant dopmaine D3 receptor expressed in CHOK1 cells assessed as effect on cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.64, ALogP 3.57, HBA 7, HBD 1, PSA 97.87, QED 0.34
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: CTSPVOIVQCLQLX-JTQLQIEISA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.45, ALogP 0.73, HBA 7, HBD 6, PSA 191.26, QED 0.28
Compound (SMILES): Nc1nc2[nH]cc(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: HQPQAUMWVMDRCN-NSHDSACASA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
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: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.5, ALogP 1.51, HBA 7, HBD 6, PSA 191.26, QED 0.23
Compound (SMILES): Nc1nc2[nH]cc(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: ARIQPXNXGFKWNW-ZDUSSCGKSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.53, ALogP 1.9, HBA 7, HBD 6, PSA 191.26, QED 0.21