lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: TZKQFDIFVZAYER-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 418.2, ALogP 3.51, HBA 5, HBD 2, PSA 105.84, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cc1OC
InChIKey: YXPZMXSVNGLVQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.23, ALogP 3.52, HBA 6, HBD 2, PSA 115.07, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)c(Cl)c1
InChIKey: OHKLHXMRSPNFAH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 452.64, ALogP 4.17, HBA 5, HBD 2, PSA 105.84, QED 0.62
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)cc3c(=O)cc(C(=O)O)oc23)cn1
InChIKey: FFRLOXKAKNBOMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 419.19, ALogP 2.91, HBA 6, HBD 2, PSA 118.73, QED 0.67
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of pyridine 2,4-dicarboxylic acid
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3ccc4ccccc4c3C2=O)CC1
InChIKey: YIIWKHZEONNJTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 443.59, ALogP 4.8, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCCN2Cc3c(Cl)nc4ccccc4c3C2=O)CC1
InChIKey: UPKRQORUWZHUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in Wistar rat cerebral hippocampus membrane after 10 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 0, PSA 48.91, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O
InChIKey: CUKWUWBLQQDQAC-VEQWQPCFSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 970.1, ALogP -2.33, HBA 13, HBD 14, PSA 406.34, QED 0.03
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 6361 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 3858 nM (pChEMBL 5.409999847412109)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed in Escherichia coli BL21 (DE3) cells by qPCR assay
Measurement: Kd = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CC(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: HCNHNBLSNVSJTJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ERbeta (unknown origin) expressed in human HeLa cells assessed as transcriptional activation measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1395 nM (pChEMBL 5.860000133514404)
Descriptors: MW 214.26, ALogP 3.25, HBA 2, HBD 2, PSA 40.46, QED 0.81
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using diethoxyfluorescein as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain 1 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement from [3H]8-OH-DPAT from human recombinant 5HT-1A receptor expressed in HEK293 cells after 120 mins
Measurement: IC50 = 394.8 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5HT-6 receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5HT-7 receptor expressed in CHOK1 cell membranes after 120 mins
Measurement: IC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Kinase-Glo End-Point Assay: The IC50 values for PKCl-diMeO and compounds described herein and illustrated in FIG. 6 are described in Table 2. The IC50 values were determined using a Kinase-Glo end-point assay with 125 ng/ml aPKCζ, 25 μM CREBtide, and 0.1 μM ATP.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of recombinant PTPgamma (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated with enzyme for 30 mins prior to substrate addition by spectrophotometric analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of mouse ABHD6 expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of alpha-ketoglutarate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): Clc1ccc(CNc2ncncc2-c2ccc3c(c2)OCO3)cc1Cl
InChIKey: SEERTRJTWMFXIC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)cc1
InChIKey: KIUXCHKRJQPHFK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: CKKUHARWBUXFAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIKey: AGVJTKJACRWQPP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 325.8, ALogP 4.42, HBA 4, HBD 1, PSA 47.04, QED 0.75
Compound (SMILES): COc1cccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: IOJVCHVCXVTROS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin) by bioluminescence assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.24, ALogP 5.07, HBA 4, HBD 1, PSA 47.04, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): Brc1cc(Br)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: QDNBLKZVYODRLC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 463.13, ALogP 5.01, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): Clc1ccc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)cc1Cl
InChIKey: DKKAPUBGRWMMGK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.24, ALogP 4.94, HBA 4, HBD 2, PSA 66.49, QED 0.53
Compound (SMILES): FC(F)(F)c1cc(Br)cc(Nc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: GIQDYWGEMOCDSN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of CLK4 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 438.2, ALogP 5.4, HBA 5, HBD 1, PSA 56.27, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
InChIKey: DJNZZLZKAXGMMC-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to recombinant human N-terminal hexaHis-tagged BRDT expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 543.62, ALogP 3.41, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 bromodomain 2 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) assessed as NAM conversion to NMN preincubated for 15 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) after 30 mins
Measurement: IC50 = 271.5 nM (pChEMBL 6.570000171661377)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) after 30 mins
Measurement: IC50 = 807.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant PTPepsilon (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated with substrate followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Competitive binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins prior to compound addition measured after 4 hrs by fluorescence polarization assay in presence of methylstat acid
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): Clc1cc(Cl)cc(CNc2nccc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: FFJGYBJUQCZAAY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.23, ALogP 4.79, HBA 5, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2cccc3ccccc23)cc1
InChIKey: VXZRQQMOCBAJCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 340.45, ALogP 2.82, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase overexpressed in HEK293F cells using EET as substrate assessed as formation of DHET incubated for 30 mins prior to substrate addition measured after 60 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human BRD2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIKey: CYPHXCMPISHSDL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human A2780 cells assessed as decrease in cell viability after 72 hrs by SRB assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.45, ALogP 2.82, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from dopamine D2L receptor (unknown origin) after 60 mins
Measurement: IC50 = 146.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Fc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: RSGCACAPJKNVTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 4.92 nM (pChEMBL 8.3100004196167)
Descriptors: MW 348.43, ALogP 3.64, HBA 4, HBD 2, PSA 49.84, QED 0.76
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from dopamine D2L receptor (unknown origin) after 60 mins
Measurement: IC50 = 85.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5HT-6 receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant PTPbeta (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant LMWPTP (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35
Measurement: EC50 = 15.05 nM (pChEMBL 7.820000171661377)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Co2+
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(Br)cc3OC(F)(F)F)CC2)n1
InChIKey: PVTFEAGMCGMRRS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.32, ALogP 3.42, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CNc1nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: JXPKVUBSJSCTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using PHOME as substrate assessed as formation of 6-methoxy-2-naphthaldehyde incubated for 10 mins prior to substrate addition measured with in 30 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 492.55, ALogP 2.22, HBA 8, HBD 2, PSA 89.52, QED 0.63
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged BRD3 bromodomain 2 using biotin-H4K5acK8acK12acK16ac as substrate incubated for 30 mins by alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-lysergic acid from human recombinant 5HT-2B receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-lysergic acid from human recombinant 5HT-2B receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1.Cl
InChIKey: NFVRIUBTRSCFPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 360.46, ALogP 3.51, HBA 5, HBD 2, PSA 59.07, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of recombinant VHZ (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in agonist mode with target: GPR35
Measurement: EC50 = 25.19 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Ni2+
Measurement: Kd = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 2 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5HT-6 receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P26045
Assay: Inhibition of recombinant PTPH1 (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1R2
Assay: Inhibition of recombinant VHX (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2C receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human recombinant 5HT-6 receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of recombinant PTP-PEST (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of recombinant VHR (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Binding affinity to recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay in presence of Fe2+ and sodium ascorbate
Measurement: Kd = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of tetra-acetylated histone H4 peptide from recombinant human His-tagged BRD3 BD1 expressed in bacterial expression system by alphascreen assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): Cl.c1ccc(Cc2nc3c(c(Nc4ccccc4)n2)CCNCC3)cc1
InChIKey: IOZJZCVAWDDUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.44, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.77
Compound (SMILES): Cl.Clc1cccc(Nc2nc(Cc3ccccc3)nc3c2CCNCC3)c1
InChIKey: QWIMGYUZKNAMQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at serotonin-activated human recombinant 5HT-2A receptor expressed in HEK293 cells assessed as decrease in intracellular calcium level after 5 mins measured for 1 min by fluorescence assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 364.88, ALogP 4.15, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibition of recombinant FAP-1 (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase mu (SINGLE PROTEIN), Homo sapiens
UniProt: P28827
Assay: Inhibition of recombinant PTPmu (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of recombinant 6xHis-tagged JHDM1A (unknown origin) expressed in Escherichia coli BL21 using SAPATGGVK(Me2)KPHRYRPGTVAL as substrate incubated for 15 mins prior to substrate addition measured after 50 mins by rapid fire mass spectrophotometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide from recombinant human N-terminal His-tagged BRD4 BD1 incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P43378
Assay: Inhibition of recombinant PTP-MEG2 (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of recombinant PTPgamma (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): NCc1ccc(CN(CCCCN(O)C(=O)/C=C/C(=O)[O-])C(=S)Nc2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)[O-])c2)cc1.[Na+].[Na+]
InChIKey: MYGINLIXBHMRMY-QDBORUFSSA-L
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of recombinant 6xHis-tagged JMJD3 (unknown origin) expressed in Escherichia coli BL21
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 710.77, ALogP 5.27, HBA 9, HBD 6, PSA 206.87, QED 0.02
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1
InChIKey: NETXMUIMUZJUTB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide from recombinant human N-terminal His-tagged BRD4 BD2 incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.41, ALogP 2.6, HBA 6, HBD 2, PSA 93.67, QED 0.69
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of recombinant HEPTP (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of recombinant PTPepsilon (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31