lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: RVWFZRGYOXCUSN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: PNQVNINMHSUQSR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 416.57, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: VSBFHNWLJXFFTK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 430.59, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: NHTWPKUCTUYFEM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: CDJRHRPFKCSONV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 382.55, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: UDWPHJLFGHTIHV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.59, ALogP 6.16, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: VTNMTWBEHGIRGV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at huma kappa opioid receptor expressed in CHO cells assessed as U50488-stimulated of [35S]GTP-gamma-S binding
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 444.62, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2)c1
InChIKey: CRUSKPJMJZAOMS-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: LZSHDMJZIRLVAP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in HeLa cells
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.44, ALogP 3.65, HBA 5, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of integrin alpha-2b-beta-3 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: IYNGJYKTRDXUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Efficacy on PPARalpha in mouse by HD assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIKey: PEWNPFQOJLWZAH-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Inhibition of pig cytosolic MDH
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 532.51, ALogP 3.08, HBA 8, HBD 4, PSA 164.4, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
InChIKey: NNFRKDPIXARSJH-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Inhibition of pig cytosolic MDH
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 557.52, ALogP 2.95, HBA 9, HBD 4, PSA 188.19, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIKey: MLDHFNNJFGENAK-UHFFFAOYSA-N
Target: Malate dehydrogenase, cytoplasmic (SINGLE PROTEIN), Sus scrofa
UniProt: P11708
Assay: Inhibition of pig cytosolic MDH
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 562.53, ALogP 3.09, HBA 9, HBD 4, PSA 173.63, QED 0.21
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): C=C1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-DHIUTWEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NMNUPHIUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells by [35S]GTP-gamma-S assay
Measurement: ED50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-CYBMUJFWSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonistic potency at human adrenergic alpha-2A receptor expressed in CHO cells assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-ZDUSSCGKSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-GFCCVEGCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-LBPRGKRZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonistic potency at human adrenergic Alpha-2C receptor expressed in CHO cells assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 368.48, ALogP 6.79, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VESXWSWSGQONHC-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D379
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 276.42, ALogP 3.59, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH by fluorescent assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: VCNZQKOEJRCPML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 433.64, ALogP 5.13, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CCCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: IIEKSILFYZPUHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 447.67, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CPWLTNLRAGBWKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.67, ALogP 5.69, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: AYPZPRUFAPTKJJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.66, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CNc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: MOARTSKNGANIHC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.63, ALogP 4.6, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: DFLMNRNLACOXKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.64, ALogP 4.52, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2F)CC1)NC1CCCc2ccccc21
InChIKey: GJXLROXNFUKMEK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)NC1CCCc2ccccc21
InChIKey: XJYAXSYLDGSUII-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.57, ALogP 3.96, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIKey: TVUCFWYHYFWZFI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIKey: MJDBJIACJNGVIM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.56, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)cc1NC(=O)C(C)C
InChIKey: ZYUVYNFTIYISBW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): c1ccc(CSc2nnc(Nc3ccccc3)[nH]2)cc1
InChIKey: QBUZLNWDECJZMT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human recombinant MetAP1
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DDWGQGZPYDSYEL-LSDHHAIUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by (14C)formaldehyde production from (N-methyl-14C)-erythromycin
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.36, ALogP 2.72, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(NNC(=O)c1ccncc1)c1ccncc1
InChIKey: HDADCMZPLLONGB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1
InChIKey: QCOPJYWOSKSQNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Co2+-MetAP2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccoc2)[nH]1
InChIKey: WBEWXICVXWDFIC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Co2+-MetAP2
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: OOCDOHDNMUQTAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of recombinant EMK by radiometric assay
Measurement: IC50 = 13860 nM (pChEMBL 4.860000133514404)
Descriptors: MW 549.63, ALogP 5.27, HBA 7, HBD 4, PSA 117.95, QED 0.24
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(C)(C)C(=O)Nc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1N
InChIKey: UWHWQUTVFLDMPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: Inhibition of recombinant EMK by radiometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.69, ALogP 6.01, HBA 7, HBD 4, PSA 117.95, QED 0.21
Compound (SMILES): COc1cccc(C2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): COc1cccc([C@H]2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC
InChIKey: LORGBPUOJISMFM-HSZRJFAPSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL-linked human LXRbeta expressed in THP1 cells assessed as stimulation of co-activator recruitment by FRET assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.91, ALogP 6.02, HBA 5, HBD 0, PSA 51.13, QED 0.44
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CO1
InChIKey: ACYNJBAUKQMZDF-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 360.54, ALogP 6.07, HBA 3, HBD 0, PSA 38.83, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCCCO1
InChIKey: ZQIZHDKTSINYDM-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain membrane FAAH assessed as [3H]-anandamide hydrolysis after 10 mins by liquid scintillation spectroscopy
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 402.62, ALogP 7.24, HBA 3, HBD 0, PSA 35.53, QED 0.15
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: SGFJJNBUMXQSMU-PDBXOOCHSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of mouse ABHD6 expressed in COS-7 cells using 2-[3H]AG as substrate incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 334.5, ALogP 5.52, HBA 3, HBD 0, PSA 38.83, QED 0.17
Compound (SMILES): CCCCCC/C=C\CCCCCCCC(=O)OCC1CO1
InChIKey: FWEHVPCBXKCYHE-FPLPWBNLSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of mouse ABHD6 expressed in COS-7 cells using 2-[3H]AG as substrate incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.48, ALogP 5.19, HBA 3, HBD 0, PSA 38.83, QED 0.18
Compound (SMILES): O=c1[nH]c2ccccc2c2cn(-c3ccccc3)nc12
InChIKey: ISMLHIIGSRUCOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at Adenosine A2A receptor in bovine striatal membranes.
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 261.28, ALogP 2.87, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): Cc1cccc(-n2cc3c(n2)c(NC(=O)c2ccccc2)nc2ccccc23)c1
InChIKey: OJHDOIIUJLKKAH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 378.44, ALogP 5.13, HBA 4, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: JKQCQYBXDQPJNC-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.7, ALogP 6.76, HBA 5, HBD 1, PSA 71.16, QED 0.43
Compound (SMILES): NC[C@@H]1C[C@@H]1C(=O)O
InChIKey: QUFMERRXRMSAPZ-IMJSIDKUSA-N
Target: Gamma-aminobutyric acid receptor subunit rho-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28476
Assay: Partial agonist activity with low efficacy against rho-2 subunit GABA-C receptor expressed in Xenopus oocytes
Measurement: EC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 115.13, ALogP -0.33, HBA 2, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): CP(=O)(O)C1=CCNCC1
InChIKey: MFUKVPOVVKKLRQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.14, ALogP 0.76, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: ZRCUKBVXFDZBKP-XJEBPGRNSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZP8
Assay: Agonist activity at mouse recombinant NPS receptor expressed in HEK293 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2187.52
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1
InChIKey: UJIAQDJKSXQLIT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 346.35, ALogP 2.33, HBA 8, HBD 4, PSA 144.06, QED 0.43
Compound (SMILES): Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1
InChIKey: UOORQSPLBHUQDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 254.25, ALogP 0.96, HBA 7, HBD 3, PSA 123.83, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: BQTAJAHHYFXDDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 444.58, ALogP 4.09, HBA 5, HBD 1, PSA 57.7, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1
InChIKey: GTRAXVNCZVAHOO-OWOJBTEDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.43, ALogP 4.46, HBA 4, HBD 2, PSA 68.44, QED 0.47
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)NC/C=C/CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2)n1
InChIKey: IEANVAFYLZJSPC-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): Cc1cccnc1-c1ccc(C(=O)NC/C=C/CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: MTJYJBYKMIGLMS-NSCUHMNNSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 495.45, ALogP 5.47, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc[n+]2[O-])cc1
InChIKey: MYAGOYYEDQFEPL-DUXPYHPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 497.43, ALogP 4.4, HBA 4, HBD 1, PSA 62.52, QED 0.3
Compound (SMILES): O=C(NC/C=C/C[N+]1([O-])CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: HGHZRWWRCHMWQC-ONEGZZNKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 497.43, ALogP 5.18, HBA 4, HBD 1, PSA 68.29, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: UCNUZCBZAAKMDU-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 442.56, ALogP 3.87, HBA 5, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: UUYDEYACQFNFMI-VOTSOKGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 453.59, ALogP 4.37, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: JTJUCUMXKUPFBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: RJAHNHBPWHWZAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 510.47, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc(-c3ccccn3)cc2)CC1
InChIKey: YPXXSRYKHFAWBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.58, ALogP 3.06, HBA 6, HBD 2, PSA 77.93, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: TUZMIWVHPWQEBK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding Assay: Methods for performing in vitro dopamine receptor binding studies are described in Huang et al. J. Med. Chem. 44:1815-1826 (2001) and Luedtke et al. Synapse 38:438-439 (2000). These papers describe radioactively labeled dopamine receptor selective ligands binding with picomolar affinity and nonselectivity to D2 and D3 dopamine receptors expressed in Sf9 and HEK 293 cells. 125I-IABN binds with 7- to 10-fold lower affinity to human D4.4 dopamine receptors expressed in HEK 293 cells. Dissociation constants (Kd) calculated from kinetic experiments were found to be in agreement with equilibrium Kd values obtained from saturation binding studies. Saturation plots of the binding of 125I-IABN with rat caudate membrane preparations were monophasic and exhibited low nonspecific binding.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 471.6, ALogP 3.57, HBA 5, HBD 2, PSA 65.04, QED 0.41
Compound (SMILES): CC(=O)OC(CCNC(=O)c1ccc(-c2ccccn2)cc1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: KSTDXOPMADKXRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 541.48, ALogP 4.93, HBA 6, HBD 1, PSA 74.77, QED 0.39
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: ZQBFPGSJRSEUAX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 499.44, ALogP 4.36, HBA 5, HBD 2, PSA 68.7, QED 0.48
Compound (SMILES): O=C(NC[C@H]1C[C@@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-FGZHOGPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): O=C(NC[C@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: KRMPDMJUDCQCAJ-YADHBBJMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 495.45, ALogP 5.24, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): N[C@@H](CCS(=O)(=O)O)C(=O)O
InChIKey: VBOQYPQEPHKASR-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Displacement of [3H]LAP4 from mGluR4 receptor expressed in BHK cells
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 183.19, ALogP -1.32, HBA 4, HBD 3, PSA 117.69, QED 0.46
Compound (SMILES): C1=C2CN3CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CCN8CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@H]87)N5c1ccccc1)[C@H]2C[C@@H]43
InChIKey: VDEOWAISRHKINC-MPCDFULNSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 586.78, ALogP 4.63, HBA 6, HBD 0, PSA 31.42, QED 0.45
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4[C@@H]5[C@@H](OCC=C(C1)[C@@H]5C[C@@H]32)N1c2ccccc2[C@@]23CC[N+]5(C)CC6=CCO[C@H]([C@@H]([C@H]12)[C@H]6C[C@@H]35)N4c1ccccc1.[I-].[I-]
InChIKey: VJSCAPXAYUYCDD-MBOLQDAKSA-L
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 616.85, ALogP 4.92, HBA 4, HBD 0, PSA 24.94, QED 0.34
Compound (SMILES): C1=CC([N+]23CC[C@@H]4[C@@H]5[C@@H]6[C@@H](OCC=C(C2)[C@@H]6C[C@@H]43)N2c3ccccc3[C@@]34CC[N+]6(C7C=CCCC7)CC7=CCO[C@H]([C@@H]([C@H]23)[C@H]7C[C@@H]46)N5c2ccccc2)CCC1.[Br-].[Br-]
InChIKey: MBYMMLFMGIPHJE-CGYIOGRBSA-L
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 749.06, ALogP 7.88, HBA 4, HBD 0, PSA 24.94, QED 0.24
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
InChIKey: LLPOLZWFYMWNKH-CMKMFDCUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 1.93, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): C1=C2C[N+]3(Cc4ccc5ccccc5c4)CC[C@@H]4[C@@H]5[C@H]([C@@H](OC1)N1c6ccccc6[C@@]67CC[N+]8(Cc9ccc%10ccccc%10c9)CC9=CCO[C@H]([C@@H]([C@H]16)[C@H]9C[C@@H]78)N5c1ccccc1)[C@H]2C[C@@H]43.[Br-].[Br-]
InChIKey: NPZKVFNHJRDGHI-SQHUXFNASA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expressed with Ric3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 869.17, ALogP 10.37, HBA 4, HBD 0, PSA 24.94, QED 0.13
Compound (SMILES): OC/C=C1/CN2CC[C@H]3[C@@H]2C[C@@H]1/C1=C/N2c4ccccc4[C@@]45CCN6CC7=CCO[C@H]([C@@H]([C@H]24)[C@H]7C[C@H]65)N(c2ccccc2)[C@@H]13
InChIKey: VVWIDIIMLHNFOH-SBUQLOQDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 586.78, ALogP 4.54, HBA 6, HBD 1, PSA 42.42, QED 0.52
Compound (SMILES): C[N+]12CC[C@@H]3[C@@H]4/C(=C\N5c6ccccc6[C@@]67CC[N+]8(C)CC9=CCO[C@H]([C@@H]([C@H]56)[C@H]9C[C@@H]78)N4c4ccccc4)[C@@H](C[C@@H]31)/C(=C\CO)C2.[I-].[I-]
InChIKey: SJGFHXJCUGAPEE-FSEYQHDASA-L
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 616.85, ALogP 4.82, HBA 4, HBD 1, PSA 35.94, QED 0.39
Compound (SMILES): C[N+]12CCC34c5ccccc5N5/C=C6/[C@H]7C[C@H]8[C@@]9(CC[N+]8(C)C/C7=C/CO)c7ccccc7N(/C=C(/[C@@H](C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69.[Cl-].[Cl-]
InChIKey: UAMHUVZCGJSLHZ-ICRMOYGQSA-L
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from recombinant rat alpha-3-beta-4 nAChr in HEK293 cell line
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 614.83, ALogP 4.36, HBA 4, HBD 2, PSA 46.94, QED 0.39
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
InChIKey: LDVVMCZRFWMZSG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 300.59, ALogP 2.91, HBA 3, HBD 0, PSA 37.38, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(F)(F)F)c4)[nH]c3c2)ccn1
InChIKey: ZJLSMLDOCGOURY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of C-Raf by ELISA
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 461.83, ALogP 5.53, HBA 5, HBD 3, PSA 91.93, QED 0.36
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Cl)c(OC[C@@H]5CCCN5C)c4)nc3c2)ccn1
InChIKey: KMNCFOUKJYOZIF-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 507.98, ALogP 5.24, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): N#Cc1cnc2c(F)cc(NCc3c[nH]cn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GRPUCYCKBBWGEO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.81, ALogP 5.12, HBA 5, HBD 3, PSA 89.42, QED 0.42
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cnc[nH]3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 427.27, ALogP 5.63, HBA 5, HBD 3, PSA 89.42, QED 0.38
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cccc[n+]3[O-])cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: ORVPEVIDEJOHIY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 454.29, ALogP 5.54, HBA 5, HBD 2, PSA 87.68, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3c[nH]nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KEZDJRADZYWSSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of P-EGFR expressed in A431 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.71, ALogP 5.14, HBA 6, HBD 3, PSA 102.31, QED 0.37
Compound (SMILES): CN(C)CCCn1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: RUCXDAGQSXXFMK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 557.86, ALogP 5.56, HBA 8, HBD 2, PSA 94.69, QED 0.28
Compound (SMILES): CCCc1[nH]cnc1CNc1cc(Cl)c2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: NGCNZPVYWSEEJK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 469.35, ALogP 6.58, HBA 5, HBD 3, PSA 89.42, QED 0.28
Compound (SMILES): Cn1cnc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)c1
InChIKey: GTXFFNURYUQKEA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.75, ALogP 5.75, HBA 6, HBD 2, PSA 78.56, QED 0.38
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2cccnc2)c(F)c1
InChIKey: URZMJARQWGKHCG-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 339.33, ALogP 2.5, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(CO)nc2)c(F)c1
InChIKey: WOCKQPIYHQRKEQ-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.36, ALogP 2, HBA 7, HBD 1, PSA 93.37, QED 0.74