lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCNCC3)cc1
InChIKey: DFONPZSBELPUSI-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.51, ALogP 3.52, HBA 3, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UWVJOHFNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.47, ALogP 5.05, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: ZIZSHSPAAJIYOD-XKZIYDEJSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 expressed in insect cells by HTRF method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 446.5, ALogP 4.83, HBA 4, HBD 3, PSA 100.65, QED 0.45
Compound (SMILES): CC[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: KSCZMOSACZKJJW-OAHLLOKOSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta receptor by cell based transactivation assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.47, ALogP 5.67, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human aPC
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [3H]L-364718 from human recombinant CCK1 receptor expressed in PC3 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as a substrate by radioisotopic protein kinase assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 receptor expressed in CHOK1 cells assessed as effect on forskolin-induced cAMP production
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase assessed as [3H]procollagen turnover by scintillation counting
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of BMP1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Binding affinity to mouse DOPR expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT in HEK cells assessed as [3H]dopamine reuptake
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: NYEBJLYZEHKODB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.98, ALogP 5.87, HBA 6, HBD 1, PSA 63.17, QED 0.37
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R expressed in Sal cells
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]-N'-[2-(4-{4-[N-(2-chloro-6-methylphenyl)-5-carboxamido]-thiazol-2-yl})-amino-2-methyl-pyrimid-6-yl)piperazinyl]-ethyl]thiourea binding to human PKMYT1 kinase doamin expressed in Escherichia coli BL21 after 120 mins by fluorescence polarization asay
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): C[C@H]1CN(C2CCC(CC3CCC3)(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)C2)CC[C@]12C=Cc1ccccc12
InChIKey: CDCVHCPYWPPPPI-CXHPBZKSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Displacement of [125I]MCP1 from mouse CCR2 receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.67, ALogP 7.5, HBA 2, HBD 1, PSA 32.34, QED 0.38
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CNCC3)cc1
InChIKey: CDLTZBNPLAYVJT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human recombinant dopamine D2 receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 344.48, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CC(C)C/C=C1/CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UWVJOHFNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCepsilon (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2nc(C3CCCCC3)[nH]c2COC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RKPUHYCGNGSOCF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P30552
Assay: Displacement of [125I]BH-CCK8-8S from CCK2 receptor in canine gastric mucosa
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 477.61, ALogP 5.89, HBA 4, HBD 3, PSA 104.31, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 insect cells using casein as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]GR-125743 from 5HT1B receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 by fluorescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human TRPV1
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 > 6800 nM (pChEMBL 5.166999816894531)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT in HEK cells assessed as [3H]serotonin reuptake
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in microsomes
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccncc2)cc(-c2ccccc2)c1N
InChIKey: KDDJEKWJEFRYAO-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 to 259 residues) as substrate after 1 hr by fluorescence polarization immunoasay
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 289.34, ALogP 3.1, HBA 3, HBD 2, PSA 82, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C)CC3)cc1
InChIKey: GGAQZJOAVWSKSS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.53, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CN1CCc2ccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)cc2CC1
InChIKey: FLVVAVLMHCUYGY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 426.97, ALogP 4.84, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CC(C)Nc1cc2c(cc1NS(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)CCN(C)CC2
InChIKey: LQYNONCEAYAGNN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 484.07, ALogP 5.66, HBA 4, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: LLHSZBPXQIOQJJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human cathepsin G
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.87, ALogP 5.9, HBA 8, HBD 3, PSA 110.17, QED 0.25
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]GR-125743 from 5HT1D receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3Br)C[C@]21C
InChIKey: LPLNKDACKRUXCO-WTRWFAFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 511.37, ALogP 3.76, HBA 8, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1
InChIKey: HARGZZNYNSYSGJ-JTQLQIEISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human BChE using butyrylthiocholine as substrate by spectrophotometric assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 3.29, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccccc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WEUZYHQNGQDGAB-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.97, ALogP 6.2, HBA 3, HBD 0, PSA 16.13, QED 0.53
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(F)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: ZPAUAFZKIQYYOJ-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 412.96, ALogP 6.34, HBA 3, HBD 0, PSA 16.13, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RUZFACWXYQTPTF-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 912 nM (pChEMBL 6.039999961853027)
Descriptors: MW 429.42, ALogP 6.85, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Br)cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: BEKJWERDBUYMAG-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc(Br)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DRLOWUSIOOIRRD-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 473.87, ALogP 6.96, HBA 3, HBD 0, PSA 16.13, QED 0.41
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc([N+](=O)[O-])cc3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: YTNASRCFNXLDGR-HIUFNZKISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3cccc([N+](=O)[O-])c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: WUFOGTRCLDMXRM-RYTRXMBJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 439.97, ALogP 6.11, HBA 5, HBD 0, PSA 59.27, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: PQQIGLGAWBKHRP-NQAVQENRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 425, ALogP 6.21, HBA 4, HBD 0, PSA 25.36, QED 0.5
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](c1ncc(-c3ccc(Cl)c(Cl)c3)s1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: MQFVMWBVJNBDJG-CIBWYJFOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.86, ALogP 7.5, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(Cl)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1OC
InChIKey: MRPLQNITIUKVEG-SMOZNVCYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 4210 nM (pChEMBL 5.380000114440918)
Descriptors: MW 455.02, ALogP 6.21, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(F)cc4)s2)N3C)cc1
InChIKey: IWJUZLMNKAYNPQ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 392.54, ALogP 5.99, HBA 3, HBD 0, PSA 16.13, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)cc4)s2)N3C)cc1
InChIKey: CACJYDSRIOGEJW-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409, ALogP 6.51, HBA 3, HBD 0, PSA 16.13, QED 0.49
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc(Br)c4)s2)N3C)cc1
InChIKey: PZHJZKURLFYNOX-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 453.45, ALogP 6.61, HBA 3, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc([N+](=O)[O-])cc4)s2)N3C)cc1
InChIKey: JERGWFJDGWCPDJ-GNXKAVGDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4cccc([N+](=O)[O-])c4)s2)N3C)cc1
InChIKey: UYCWPYLNAMMOLO-NQAVQENRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 419.55, ALogP 5.76, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): COc1ccc(-c2cnc([C@H]3[C@@H](c4ccc(C)cc4)C[C@@H]4CC[C@H]3N4C)s2)cc1
InChIKey: LAVPLSGMUSPWHO-BQUSRXHISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 404.58, ALogP 5.86, HBA 4, HBD 0, PSA 25.36, QED 0.54
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2ncc(-c4ccc(Cl)c(Cl)c4)s2)N3C)cc1
InChIKey: FOMAEAAMXSBAJG-LANGDILFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET in HEK cells assessed as [3H]norepinephrine reuptake
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.44, ALogP 7.16, HBA 3, HBD 0, PSA 16.13, QED 0.43
Compound (SMILES): Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
InChIKey: OTTCBLPTHPBEEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.43, ALogP 6.53, HBA 6, HBD 1, PSA 63.17, QED 0.32
Compound (SMILES): Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12
InChIKey: WASNZPFVELUKFM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in microsomes
Measurement: IC50 < 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 460.93, ALogP 4.21, HBA 6, HBD 4, PSA 111.62, QED 0.3
Compound (SMILES): OCc1cc([C@@H](O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: GIIZNNXWQWCKIB-VWLOTQADSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIKey: GMYYMEOGFRKSFS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 374.47, ALogP 5.5, HBA 4, HBD 3, PSA 80.04, QED 0.44
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: RIUZPIBUSOHUKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NLK
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.43, ALogP 5.33, HBA 4, HBD 3, PSA 80.04, QED 0.45
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: UWDBNTXEKYRMSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NLK
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.89, ALogP 5.84, HBA 4, HBD 3, PSA 80.04, QED 0.41