lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnc(-c2ccc3[nH]c([C@H]4CC[C@@]5(CC4)OC(=O)c4ccccc45)nc3c2)n1
InChIKey: QDWQZAOLQXFPAV-MRAWUWRDSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibition of NPYY2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.48, HBA 7, HBD 1, PSA 98.58, QED 0.52
Compound (SMILES): CN1Cc2cccc(-c3cccn3C(=O)OC(C)(C)C)c2C1=O
InChIKey: VVCZDXMJKPHACT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 3.52, HBA 4, HBD 0, PSA 51.54, QED 0.81
Compound (SMILES): CCN1CCN(CCCOc2ccc3[nH]c(-c4cccc5c4C(=O)NC5)cc3c2)CC1
InChIKey: YUDPJZYRAIXXMD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.54, ALogP 3.48, HBA 4, HBD 2, PSA 60.6, QED 0.58
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCC(O)CC5)ccc4[nH]3)c21
InChIKey: XFVLOFSAMRZDHH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.5, ALogP 3.3, HBA 4, HBD 3, PSA 77.59, QED 0.55
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21
InChIKey: IOCFSLNXNXVRSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.36, ALogP 2.84, HBA 3, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: PNTVOXMDTWOXGG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.47, ALogP 3.94, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: MIKXASQPSQODNL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.5, ALogP 4.33, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCOCC5)ccc4[nH]3)c21
InChIKey: OCGVCAPERFIPEC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.44, ALogP 2.79, HBA 4, HBD 2, PSA 66.59, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1
InChIKey: FUUBYTOMQKCISV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O
InChIKey: JQIVPXQYQMWJIR-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.98, ALogP 4.82, HBA 5, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(O)ccc4[nH]3)c21
InChIKey: MVFMGWGTVLENFC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4ccccc4[nH]3)c21
InChIKey: LEXHMAXLGJIDED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.28, ALogP 3.08, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCc5ccccc5)ccc4[nH]3)c21
InChIKey: UIQCZMYFTSFLPQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.41, ALogP 4.66, HBA 2, HBD 2, PSA 54.12, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of pH 5.5-induced calcium influx by FLIPR assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 479.4, ALogP 4.17, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CC(C)Oc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KRDKLBROXABSCR-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 469.97, ALogP 5.48, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FWGCVNADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV1 protease assessed as inhibition constant
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KSUHGFRCLCFQDZ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 511.02, ALogP 5.68, HBA 5, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIKey: ODBGJCNTAVPIQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WFLQKKNSBAQKPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.93, ALogP 4.04, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUSSTZHQFNNSKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BZYLNONMQIRLBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.48, ALogP 3.52, HBA 4, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): O=C1OC2(CCN(c3nc4cc(Cl)c(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: GHPUUPNFOOAKIE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity to NPY Y2 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.25, ALogP 4.54, HBA 4, HBD 1, PSA 58.22, QED 0.62
Compound (SMILES): Fc1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NVHFCFINJLHLKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by cell-based HTRF assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.42, ALogP 5.07, HBA 6, HBD 1, PSA 76.58, QED 0.46
Compound (SMILES): FC(F)(F)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: BWURVMSADXYTFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of COT by cell-based HTRF assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 439.42, ALogP 5.95, HBA 6, HBD 1, PSA 76.58, QED 0.37
Compound (SMILES): CCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: MZRKRGQEXLPPNW-PMERELPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 521.65, ALogP 5.68, HBA 5, HBD 0, PSA 36.02, QED 0.29
Compound (SMILES): CCCC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: PKJFMEUKMLOSSK-HKBQPEDESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 535.68, ALogP 6.07, HBA 5, HBD 0, PSA 36.02, QED 0.25
Compound (SMILES): C=CC(=O)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VGJPOVXZFZAYNR-PMERELPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.64, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)O[C@@H](Cc1ccccc1)CN1CCN(CCCN(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: UVEPXJKVSPAGIJ-DHUJRADRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 583.72, ALogP 6.51, HBA 5, HBD 0, PSA 36.02, QED 0.17
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration against radioligand [3H]PCP binding to PCP site of N-methyl-D-aspartate glutamate receptor in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(F)cc2n1
InChIKey: WSZIRDQCNHJKBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cc(Cl)cc2n1
InChIKey: VOSXYXQMEFDJMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cc1cc(N2CCN(CCc3ccc4c(c3)NC(=O)CO4)CC2)c2ccc(C)nc2c1
InChIKey: DHKSBFZUOUSCJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 416.53, ALogP 3.55, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5nc(-c6ccccc6)ccc45)CC3)cc2N1
InChIKey: ZSANFFXRVWPAJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 464.57, ALogP 4.6, HBA 5, HBD 1, PSA 57.7, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUDAGVDXUKCPGF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.49, ALogP 4.4, HBA 4, HBD 2, PSA 103.78, QED 0.54
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)O[C@@H]3CCOC3)CC2)CC1
InChIKey: AQXFSOLTNZQWIK-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 535.62, ALogP 0.83, HBA 9, HBD 2, PSA 152.51, QED 0.4
Compound (SMILES): CC1(CN[C@H](C(=O)NO)[C@@H](Cc2cccc(O)c2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)CC1
InChIKey: YGNQFXKRHBOPDC-CZYKHXBRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 453.54, ALogP 1.59, HBA 6, HBD 6, PSA 130.92, QED 0.25
Compound (SMILES): Cc1ccc(Nc2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)nn1
InChIKey: YTFVFLULFAFNTO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.51, ALogP 3.58, HBA 8, HBD 2, PSA 92.27, QED 0.67
Compound (SMILES): C=CCOc1cccc2oc(=O)ccc12
InChIKey: JYGUAPWLBSTNAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mixed type inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): O=C(Oc1cncc(Cl)c1)c1cccc2[nH]ccc12
InChIKey: BOSZJNSICHFHMA-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS 3Clpro measured by rate of reaction
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 272.69, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4nccc5ccccc45)CC3)cc2N1
InChIKey: BPWHCSFECAFTAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C1COc2ccc(CCN3CCN(c4cccc5cccnc45)CC3)cc2N1
InChIKey: RAKPJSOFWXNMNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 388.47, ALogP 2.93, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): Cc1ncc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: MFXBZHUMNFXYOS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 403.49, ALogP 2.63, HBA 6, HBD 1, PSA 70.59, QED 0.72
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Non-competitive inhibition of MMP8 (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: PHMPGOJWLISPFK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 399.52, ALogP 2.74, HBA 6, HBD 1, PSA 89.54, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): O=S(=O)(CCC(S)CS)c1ccc(Oc2ccccc2)cc1
InChIKey: VALKNOMNTXYCBM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 354.52, ALogP 3.87, HBA 5, HBD 2, PSA 43.37, QED 0.74
Compound (SMILES): O=C(O)C[C@@H](NC(=O)c1cc(-c2ccc(-c3ccncc3)cc2)cs1)c1ccccc1
InChIKey: VMTJQZUZINLEKC-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.51, ALogP 5.42, HBA 4, HBD 2, PSA 79.29, QED 0.41
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1
InChIKey: VMOSDDURWLNMNG-GXFFZTMASA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3c(C)noc3C)CC2)cc1
InChIKey: BBCCMNOZBPHYAJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 461.54, ALogP 2.26, HBA 8, HBD 2, PSA 121.97, QED 0.37
Compound (SMILES): CNCc1ccccc1Sc1ccc(C)cc1NC(=O)c1ccc(F)cc1
InChIKey: SAGAKZDNFJIHDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human cloned NET expressed in HEK293 cells
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 380.49, ALogP 5.26, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram human SerT receptor expressed in LLCPK cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: JAELRPUWEUXJPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIKey: HFPMFXUJDFZECD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cc(F)c5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: PRYHARAEUCUVIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 420.49, ALogP 3.38, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): Cc1cc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2[nH]1
InChIKey: FXJMAIABWURTRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 390.49, ALogP 3.17, HBA 4, HBD 2, PSA 60.6, QED 0.72
Compound (SMILES): CC1(C)Cc2cccc(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)c2O1
InChIKey: SPYRKRZLYSXVFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5HT from human 5HT1B receptor expressed in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 407.51, ALogP 3.1, HBA 5, HBD 1, PSA 54.04, QED 0.84
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: YLYRPYGRRKBVPO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.45, ALogP 4.26, HBA 7, HBD 2, PSA 94.54, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: OLHVMYLPYPPJJK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant adenosine A3 receptor
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 530.57, ALogP 6.46, HBA 7, HBD 3, PSA 109.65, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1
InChIKey: MGXGEFQCJBBKND-UNZYHPAISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 306.36, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): Cc1ccc(/C=C2\CCC/C(=C\c3ccc(C)cc3)C2=O)cc1
InChIKey: CETXDHNPPYXEOF-OZNQKUEASA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21(DE3) assessed as reduction of oxidized trypanothione preincubated for 30 mins measured for 30 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 5.52, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: KLJBPOPFORASKN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): Cc1cccc(C(=O)O)c1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: VLWDFMZBUNIJCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): COc1cccc2c1CCN(S(=O)(=O)c1cccc(C(=O)Nc3ccc(Cl)cc3C(=O)O)c1)C2
InChIKey: VSJKLRGRUBVDOK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 500.96, ALogP 4.05, HBA 5, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3c(O)cccc3C2)c1
InChIKey: GEBUDDVQSUDCAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by competition-binding assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 486.93, ALogP 3.74, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Oc3cncc4sc(-c5nn[nH]n5)cc34)cc2)cc1
InChIKey: NCPSMBVBKJXJPP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 by HTRF assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 414.45, ALogP 4.03, HBA 7, HBD 2, PSA 119.67, QED 0.45
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1cccc(Cl)c1Nc1nc2ccccc2n1-c1cc(Nc2ccc(CCN3CCOCC3)cn2)ncn1
InChIKey: QKOSSPWEUIPRQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of TEL fused Src-mediated proliferation of TEL-Src transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 541.06, ALogP 5.53, HBA 9, HBD 2, PSA 93.02, QED 0.27
Compound (SMILES): Cc1nc(Nc2cc(-n3c(Nc4c(C)cccc4Cl)nc4ccccc43)ncn2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZFGRQAXIHZXQBZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of TEL fused Src-mediated proliferation of TEL-Src transformed mouse BA/F3 cells after 48 hrs by bright-glo luciferase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.09, ALogP 4.48, HBA 11, HBD 3, PSA 120.15, QED 0.25
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(Cl)c2cc3c(cc21)CCNCC3
InChIKey: KVICYPUXGNRQCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.87, ALogP 3.22, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2COc3ccccc3O2)CC1
InChIKey: IQDINXFLUAYBCC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.42, ALogP 2.66, HBA 5, HBD 0, PSA 34.17, QED 0.85
Compound (SMILES): O=C(NCCN1CCCN(CC2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): N#Cc1cccc(Oc2ncccc2C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)c1
InChIKey: YGAFMXXNJBOVBA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 513.6, ALogP 3.32, HBA 8, HBD 1, PSA 99.95, QED 0.49
Compound (SMILES): O=C(CNC(=O)c1ccncc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: BRQGGNFXDOXIBW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.85, ALogP 3.37, HBA 3, HBD 2, PSA 71.09, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccsc1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: OYAZNQWKGGEAGZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.89, ALogP 4.04, HBA 3, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(CNC(=O)C1CCCC1)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZQSUXBCZQKUSDE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.88, ALogP 3.85, HBA 2, HBD 2, PSA 58.2, QED 0.81
Compound (SMILES): CC(=O)NCC(=O)NC(c1ccccc1)c1ccc(Cl)cc1
InChIKey: QIIVIPMIUSRDGT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.79, ALogP 2.68, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1ccccc1
InChIKey: ABQNMOMAPSGPLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 362.4, ALogP 3.46, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1ccc(-n2ncc3c(N4CCCC(C)C4)ncnc32)c(C)c1
InChIKey: CLQVVBPDAXJGBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 expressed in CHO coexpressing Gqi5 assessed as potentiation of glutamate-induced calcium flux by fluorescence assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 321.43, ALogP 3.67, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): CC(C)(C)Nc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: IPSCUIDJZTXJJO-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.61, ALogP 2.87, HBA 7, HBD 2, PSA 78.96, QED 0.65
Compound (SMILES): CCCCOc1ncccc1C(=O)NCCN1CCCN(CC2COc3ccccc3O2)CC1
InChIKey: OYOGQACTFBHTOD-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): CCCCOc1cccc(C(=O)NCCN2CCCN(CC3COc4ccccc4O3)CC2)n1
InChIKey: RVIXAJHMKWFIKC-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 468.6, ALogP 2.84, HBA 7, HBD 1, PSA 76.16, QED 0.54
Compound (SMILES): Cc1ccccc1C(NC(=O)CNC(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: PFYPNHSILULSMN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1cccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)c1
InChIKey: KHTDXOMKTZIILK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): Cc1ccc(C(NC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc2)cc1
InChIKey: ARHIKEBQUQQYQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.43, ALogP 3.77, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1cccc(Cl)c1
InChIKey: GDLSKBDRIIJEHF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.85, ALogP 4.11, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NC(c1ccccc1)c1nccs1
InChIKey: SYBPXZBWAAAJAX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 369.42, ALogP 2.92, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2Sc2ccc(Cl)cc21
InChIKey: QLHPJXQAKQNIOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.93, ALogP 4.62, HBA 3, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2CCc2ccccc21
InChIKey: WDADGFYGRSIPGG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.47, ALogP 3.6, HBA 2, HBD 2, PSA 58.2, QED 0.69
Compound (SMILES): O=C(CNC(=O)c1ccc(F)cc1)NCC1c2ccccc2COc2ccc(F)cc21
InChIKey: CRKSLOZUCXTFQG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.43, ALogP 3.54, HBA 3, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): NC(=O)c1sc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[n+]1[O-]
InChIKey: FHFLXKUKCSDMLD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.21, ALogP 1.56, HBA 5, HBD 1, PSA 113.17, QED 0.39
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)c(C(=O)OCC)c1C
InChIKey: DSAAXKNXXOMQNQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 299.35, ALogP 2.37, HBA 6, HBD 1, PSA 81.7, QED 0.84
Compound (SMILES): c1ccc(Oc2ncccc2COCCN2CCCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: AFRRMVBYOMNLHN-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 475.59, ALogP 4.24, HBA 7, HBD 0, PSA 56.29, QED 0.43
Compound (SMILES): c1ccc(Oc2ncccc2-c2noc(CN3CCCN(CC4COc5ccccc5O4)CC3)n2)cc1
InChIKey: YWALOGYVALOLTL-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 499.57, ALogP 4.27, HBA 9, HBD 0, PSA 85.98, QED 0.37
Compound (SMILES): CN1C(=O)c2ccccc2C(CNC(=O)CNC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: HKIDSMNVQATMCD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.47, ALogP 3.09, HBA 3, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): N#Cc1cc([N+](=O)[O-])c2sc(C(N)=O)[n+]([O-])c2c1
InChIKey: FKRBAXZAJBBIAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 264.22, ALogP 0.41, HBA 6, HBD 1, PSA 136.96, QED 0.36
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitor constant was measured against Muscle phosphorylase a in rabbit
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): O=C(NCCN1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1
InChIKey: RNPCOHCWKNMBRI-QHCPKHFHSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed in CHO cells assessed as inhibition of NE-induced calcium mobilization by FLIPR
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 488.59, ALogP 3.45, HBA 7, HBD 1, PSA 76.16, QED 0.52
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FLALJSHQEQFXKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439, ALogP 4.59, HBA 4, HBD 1, PSA 44.27, QED 0.65
Compound (SMILES): CCOCc1nnc(-c2ccc(OCC)c(C)c2)n1-c1ccc(OC)nc1
InChIKey: CMWAFGVDYAWHSS-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human vasopressin V2 receptor by cell based beta-lactamase reporter gene assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 3.58, HBA 7, HBD 0, PSA 71.29, QED 0.61
Compound (SMILES): N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: FVBQJCJEQPAJFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.99, ALogP 4.16, HBA 5, HBD 1, PSA 68.06, QED 0.65
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: VBYGBDXPFRYDEZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 372.47, ALogP 2.59, HBA 5, HBD 1, PSA 70.57, QED 0.9
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: UTARSHGDECSMJT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 424.98, ALogP 4.28, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: QKEUCDCLCOAHSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(F)ccc43)CC2)CC1
InChIKey: NEAXZQHSZHLDPB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: IVSZXUDAZZHELN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.55, ALogP 4.08, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: YCXFJNGLJADSBQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: BVXXXRLWEYNAGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(Cc3ccccc3C(F)(F)F)CC2)CC1
InChIKey: VGVQNTNYOVKGPI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at muscarinic M3 receptor
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.52, ALogP 4.79, HBA 4, HBD 1, PSA 44.27, QED 0.55
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cccc(S(N)(=O)=O)c3)cc(=O)oc2c1
InChIKey: OWQJSCXFFPCNIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 388.4, ALogP 1.63, HBA 6, HBD 2, PSA 128.7, QED 0.64
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: Inhibition of Zipk
Measurement: Ki = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cc(C(F)(F)F)c(S(N)(=O)=O)cc3S(N)(=O)=O)cc(=O)oc2c1
InChIKey: NFLMNEBPJVSVBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 catalytic domain preincubated for 15 mins by CO2 hydration method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 535.48, ALogP 1.3, HBA 8, HBD 3, PSA 188.86, QED 0.39
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: RYCUBTFYRLAMFA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Displacement of [125I]apamin from Kca2.3 channel expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)nc1
InChIKey: FZCUWQXYKMJMIR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(=O)n3nc(C)c(-c4ccc(F)cc4)c3[nH]2)cc1
InChIKey: GNPOOWLKRVOXNU-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Kinase Luminescence Assay: Table 1: One assay for purified hPASK activity utilizes the Kinase-Glo Luminescent Kinase Assay (Promega), which quantifies the amount of ATP remaining in solution following kinase reaction. The assay is carried out in a 96-well plate format and is performed by adding a volume of Kinase-Glo Reagent (Promega, catalog #V3771) equal to the volume of solution in the well of a completed kinase reaction. Kinase-Glo reagent contains Luciferase and its substrate. After addition to a kinase reaction it allows to measure luminescence. The amount of ATP left in solution at the time of Kinase-Glo Plus addition is directly proportional to the luminescence that is measured in each well, and inversely correlated with kinase activity.Purified hPASK from insect cells (0.02 μg) is added to a 50 μL reaction mix containing 40 mM HEPES (pH 7.0), 100 mM KCl, 5 mM MgCl2, 1 mM DTT and 1 μg of MBP protein. Inhibitory compounds are then added and the mixture is incubated for 10 min at 25° C. before adding 5 μL of ATP (at desired concentration). The reaction is allowed to proceed at 25° C. for 1 hour before adding 50 μL of Kinase-Glo reagent. The luminescence is measured as soon as 10 minutes after Kinase-Glo reagent is added.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 349.37, ALogP 3.81, HBA 4, HBD 1, PSA 59.39, QED 0.61
Compound (SMILES): CC1=C(SCCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: YQPMAEULEMJCMG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human recombinant fused MBP-CDC25B3
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 276.31, ALogP 2.55, HBA 4, HBD 1, PSA 71.44, QED 0.91
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78