lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(C)C1=O
InChIKey: QEHPEXFTPOUOLB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.42, ALogP 1.94, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: IHSIDPJROSRIEZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 556.56, ALogP -0.07, HBA 9, HBD 5, PSA 231.64, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: HKQRKEYAWXZEOA-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 608.69, ALogP 5.31, HBA 7, HBD 2, PSA 128.17, QED 0.26
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)c(Cl)c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: RMJPWMUVULWQOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: Inhibition of His-tagged PTP-PEST (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 69900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 431.9, ALogP 4.49, HBA 4, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1ccc(O)cc1
InChIKey: BMCVFSDYJURTAK-JHMJBTLWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) using Z-FR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 26120 nM (pChEMBL 4.579999923706055)
Descriptors: MW 280.32, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): CC1CCN(CCCCCOc2ccc3oc4ccc(Cl)cc4c(=O)c3c2)CC1
InChIKey: OQBDNCOEWGLQTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 413.95, ALogP 5.88, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)Cc1ccccc1I
InChIKey: YVFPJFVEQPRRJJ-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein using Mes-dArg-Pro-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.2, ALogP 2.41, HBA 6, HBD 1, PSA 86.69, QED 0.68
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(Cl)cc4C)cc23)c1F
InChIKey: YGHCRHPBSJSFCU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.95, ALogP 5.25, HBA 5, HBD 2, PSA 104.81, QED 0.33
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CCC5(CCC5)NC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: XODVORNLEGKQIG-CQSZACIVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.45, ALogP 4.6, HBA 5, HBD 3, PSA 89.42, QED 0.57
Compound (SMILES): Nc1nc(-c2ccc(OCCNC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: MNEFMHDHCVMLFV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 6645 nM (pChEMBL 5.179999828338623)
Descriptors: MW 545.58, ALogP 1.59, HBA 10, HBD 3, PSA 176.7, QED 0.25
Compound (SMILES): O=C(CC1CCNCC1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccoc6)ccnc5[nH]4)c3n2)c1
InChIKey: XLOPBYVWEXEJKQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 518.58, ALogP 5.15, HBA 7, HBD 4, PSA 137.41, QED 0.24
Compound (SMILES): CC1(CC#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CCC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)CC1
InChIKey: JZGSHWWLWZLYBX-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 618.76, ALogP 5.96, HBA 7, HBD 2, PSA 128.17, QED 0.21
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1O
InChIKey: RVYNOQUUDOREOT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.6, ALogP 3.26, HBA 7, HBD 4, PSA 120.58, QED 0.39
Compound (SMILES): CCOCCC[C@H]1CCc2cc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)ccc2C1
InChIKey: VHKORLDZIRFKDI-ORYQWCPZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant C-terminal GFP-fused S1P1 expressed in CHO cells assessed as induction of receptor internalization incubated for 50 mins by fluorescence based confocal laser scanning microscopic analysis
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.48, ALogP 3.68, HBA 4, HBD 3, PSA 102.01, QED 0.42
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(C=Cc5ccccc54)CC3)cc2)cc1F
InChIKey: NEGIWTYBODMDQN-HHHXNRCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.62, ALogP 6.55, HBA 3, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: COHHQAGWNNWQNI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in Sf9 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.53, ALogP 4.26, HBA 4, HBD 0, PSA 28.6, QED 0.54
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)cn4)n3)cc12
InChIKey: LSASLBFVFUJZOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity to ZAP70 (unknown origin)
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.47, ALogP 1.71, HBA 9, HBD 2, PSA 105.79, QED 0.5
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: QVBVFLKFEISMLZ-NSHDSACASA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.37, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc([S+]([O-])N2CCCC(Nc3ncc(SCc4cccnc4)s3)C2)cc1
InChIKey: WMPKFJAZEBFMOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 499.69, ALogP 4.55, HBA 8, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LQPGVGSKBNXQDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q7LBC6
Assay: Inhibition of KDM3B (842 to 1761 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.51, ALogP 3.51, HBA 7, HBD 1, PSA 80.24, QED 0.59
Compound (SMILES): Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1
InChIKey: LOCSNCVSEDLFDP-GXSJLCMTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 404.87, ALogP 3.75, HBA 6, HBD 1, PSA 77.29, QED 0.72
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCC4(CC3)CN(C)c3ccc(C)cc34)cc2)cc1
InChIKey: LCBHFUFPPJJGPP-LJAQVGFWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 522.69, ALogP 6.14, HBA 4, HBD 1, PSA 53.01, QED 0.36
Compound (SMILES): OCc1cncc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: OWSWNWFBDKDKGQ-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.48, ALogP 4.36, HBA 6, HBD 4, PSA 98.75, QED 0.35
Compound (SMILES): C=C(c1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C(F)(F)F
InChIKey: FRJSJPOSLMFTNP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 606.62, ALogP 5.6, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(O)(O)C2=O
InChIKey: YZNPQMQPXQZXCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.19, ALogP -0.24, HBA 6, HBD 2, PSA 93.06, QED 0.55
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccc(Cl)cc3)ccc12)NO
InChIKey: FFSKTCXMDQFURH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 414.89, ALogP 4.67, HBA 4, HBD 4, PSA 107.11, QED 0.23
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)cc1
InChIKey: BCUIEJLBBIIJID-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 331.76, ALogP 1.42, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)Nc1cccc(-c2ccccc2)c1
InChIKey: FMMGJYWGPFRVFI-UHFFFAOYSA-N
Target: S-sulfocysteine synthase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: Q79FV4
Assay: Inhibition of hexahistidine-tagged recombinant Mycobacterium tuberculosis CysK2 expressed in Escherichia coli BL21(DE3) assessed as amount of S-sulfocysteine produced using O-acetyl-L-serine as substrate incubated for 30 mins by acid-ninhydrin based spectrophotometric assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 332.36, ALogP 4.7, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)cccc12
InChIKey: UTWMDDZNYDDKPY-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.52, ALogP 2.75, HBA 6, HBD 3, PSA 99.77, QED 0.61
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(N3CCCC3)ccc12
InChIKey: WVOMSZCXYDTSHK-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.48, ALogP 4.41, HBA 5, HBD 3, PSA 68.87, QED 0.57
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)cncc5[nH]4)c3n2)c1
InChIKey: AUCBUARSHFVSKP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 478.52, ALogP 5.35, HBA 7, HBD 3, PSA 138.27, QED 0.28
Compound (SMILES): CN(C)CCN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: KXXNQCFDUMIINF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 b using 4-nitrophenyl acetate as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 445.64, ALogP 0.47, HBA 7, HBD 2, PSA 98.98, QED 0.58
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)c1
InChIKey: NXJOGINZFZUJPP-JXMROGBWSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 499.66, ALogP 5.03, HBA 8, HBD 2, PSA 100.36, QED 0.31
Compound (SMILES): O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]2C(COCc3ccccc3)=CC[C@H]12
InChIKey: XXAXGEQETYDJPA-UUPFACAWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (unknown origin) using pNPP as substrate measured after 30 mins
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 824.97, ALogP 8.81, HBA 9, HBD 1, PSA 111.14, QED 0.08
Compound (SMILES): CN1Cc2ccc(C(=O)Nc3cc4cc(-c5cncn5C)ccc4cn3)cc2C1
InChIKey: ZDXRGFKDUGEPKD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 383.46, ALogP 3.83, HBA 5, HBD 1, PSA 63.05, QED 0.58
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CC2CCC(C1)N2Cc1ccc(OC)cc1
InChIKey: NSABBKKGHHQDOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.57
Compound (SMILES): COc1ccc(/C(C#N)=C/c2ccc(N3CCC(O)CC3)s2)cc1OC
InChIKey: NOGGBVNCVONHHC-RVDMUPIBSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human ABCC1 transfected in MDCK2-MRP1 cells using calcein-AM as substrate measured after 1 hr by fluorescence assay
Measurement: IC50 >= 39750 nM (pChEMBL 4.401000022888184)
Descriptors: MW 370.47, ALogP 3.79, HBA 6, HBD 1, PSA 65.72, QED 0.81
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 46.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): Cc1c(-c2nn(-c3ccccc3)cc2/C=N/O)nnn1-c1ccc(Cl)cc1
InChIKey: VOTFSAMNGHICLF-SRZZPIQSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.82, ALogP 3.89, HBA 7, HBD 1, PSA 81.12, QED 0.33
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)nccc5[nH]4)c3c2)c1)C1CCCC1
InChIKey: JTNWBRVLEFLRNU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 499.58, ALogP 6.36, HBA 5, HBD 3, PSA 112.24, QED 0.26
Compound (SMILES): COc1ccc(O)c(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c1
InChIKey: YNLUZYPJNLXXNQ-DEOSSOPVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 555.66, ALogP 5.47, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: PJQKOFKRIYWHQP-JXSGGZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 492.52, ALogP 4.42, HBA 8, HBD 0, PSA 109.11, QED 0.46
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: VEKAKTCHSBGVGP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 475.52, ALogP 4.61, HBA 7, HBD 3, PSA 138.02, QED 0.33
Compound (SMILES): CCCCCCCC(=O)Nc1nc2[nH]c(CN3CCN(Cc4cccc(F)c4)CC3)c(CN3CCN(Cc4cccc(F)c4)CC3)c2c(=O)[nH]1
InChIKey: CCRKGSODFACIQK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human TIE2 using myelin basic protein as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 688.87, ALogP 5.46, HBA 7, HBD 3, PSA 103.6, QED 0.14
Compound (SMILES): Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)cc(F)c2n1
InChIKey: RUBWYYYEDDAWLB-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 455.51, ALogP 5.21, HBA 5, HBD 1, PSA 45.46, QED 0.41
Compound (SMILES): FC(F)(F)c1cc2cc(c1)OCCCCCNc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)N2
InChIKey: XPHFJRPDWWVMFY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 484.4, ALogP 5.69, HBA 7, HBD 2, PSA 84.85, QED 0.43
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCCc2ccccn2)CC1
InChIKey: WPKJQVXIPXZKJQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation levels incubated for 15 mins by Alphalisa assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.89, ALogP 4.04, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): Cc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: GZUGGPOJAOHPBA-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 394.35, ALogP 2.58, HBA 6, HBD 1, PSA 77.63, QED 0.72
Compound (SMILES): FC1(F)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: GHQVOTADRFMELO-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.35, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)C1
InChIKey: BFEWHEFVBQRIIR-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): COC[C@H](C)N[C@H]1CC[C@H](Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
InChIKey: XWQVQSXLXAXOPJ-ACRUOGEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Displacement of Alexa Fluor 647 ADP Tracer from human CDK7/CyclinH/MAT1 expressed in baculovirus expression system incubated for 1 hr by adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.09, ALogP 4.88, HBA 8, HBD 3, PSA 104.12, QED 0.41
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1ccccc1NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: UYEOAOBHFVKUPP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 689.71, ALogP 1.72, HBA 10, HBD 6, PSA 260.74, QED 0.09
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: VKSGPMRKMOXMLQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 508.55, ALogP 5.88, HBA 6, HBD 3, PSA 125.13, QED 0.27
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(N3CCOCC3)ccn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: BYWHHKKEZGPWSE-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 465.43, ALogP 2.11, HBA 8, HBD 1, PSA 90.1, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: RUXHZKCJNVQKDU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 431.28, ALogP 4.98, HBA 6, HBD 4, PSA 100.2, QED 0.47
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: DIIRGFRZMVBYSW-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.41, ALogP 4.06, HBA 5, HBD 3, PSA 82.7, QED 0.54
Compound (SMILES): CC1(C)CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-MRXNPFEDSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): O=P(O)(O)C(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: YWQNNQIKQYXPIC-BRXULGCHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human NCI-H1568 cells assessed as reduction in AMP-induced ADO expression preincubated for 15 mins followed by AMP addition and measured after 1 hr by LC-MS/MS analysis
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.87, ALogP -0.67, HBA 12, HBD 7, PSA 212.54, QED 0.16
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)Cc4ccc(F)cc4)cc32)c(C)c1NC(=O)CCl
InChIKey: UZDAXRRQYZMQGI-LQFJMUIISA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Covalent inhibition of GRK5 (unknown origin) using porcine brain tubulin as substrate by [gamma32P]ATP based radiometric assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.98, ALogP 4.8, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(C(=O)O)cc4n3)C2)cc1
InChIKey: JHOPNXSGIJWALX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 2.78, HBA 6, HBD 3, PSA 124.52, QED 0.51
Compound (SMILES): O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccc(Cl)cc1
InChIKey: ANEWBEQUONTZSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 392.85, ALogP 3.84, HBA 5, HBD 1, PSA 80.91, QED 0.54
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)csc23)CC1
InChIKey: NALUYXQOXMHJMM-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of of human recombinant His6-tagged B-Raf V600E mutant expressed in baculovirus infected cells co-expresing CDC37 in presence of [gamma33P]ATP incubated for 60 mins by scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 611.07, ALogP 5.5, HBA 8, HBD 4, PSA 139.1, QED 0.22
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: AXERCKVGIICWDT-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: JFTWKRKHDPWMTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 407.52, ALogP 3.3, HBA 4, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1Br)c1ccc2ccccc2c1
InChIKey: XSYSNNYCAGTQIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 135.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: RLZNWZSLJFESFA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.56, ALogP 5.43, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCCO)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: UVHBNZVRUUNKPH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 598.65, ALogP 3.9, HBA 8, HBD 3, PSA 148.4, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: AOJCHFNHRLPISK-ZACQAIPSSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): Cn1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cn1
InChIKey: KCAWHPKUCCKDOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 1141 nM (pChEMBL 5.940000057220459)
Descriptors: MW 634.69, ALogP 4.3, HBA 9, HBD 2, PSA 145.99, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1
InChIKey: XYURXZSWYREBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 390.45, ALogP 2.11, HBA 7, HBD 2, PSA 128.18, QED 0.62
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CCF)n2)ccc1-n1cnc(C)c1
InChIKey: UBDQNOOULZNVLL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 455.56, ALogP 4.91, HBA 9, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIKey: JMJHOMFUECZGAD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.45
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3n2)c1
InChIKey: LYQBOMUCDOJYIX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): CC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QJBPFELDRXSCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.94, QED 0.82
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Cl)cc1
InChIKey: AHNBBWDTQKIKGI-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: ZBAVYJYWRYFFEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at ROR-alpha (unknown origin) expressed in HEK293 cells by Gal4-luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.3, ALogP 6.51, HBA 3, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
InChIKey: NHXDITCQCUWVEW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human coagulation factor XIIA using Boc-Gln-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): C#Cc1nc(Nc2cccc(CC(N)=O)c2)nc2[nH]cnc12
InChIKey: CJQGLUJHMXCLQY-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) preincubated with enzyme for 15 mins followed by substrate/ATP challenge for 90 mins by ProfilerPro plate based lab-chip EZ reader analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 292.3, ALogP 1.11, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: PRZWACOVBDMYRF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 535.55, ALogP 2.93, HBA 7, HBD 3, PSA 164.97, QED 0.29
Compound (SMILES): COc1c(C(Nc2ccccc2)c2ccccc2)oc(CO)cc1=O
InChIKey: QATCGJMVFKEMIF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.38, ALogP 3.34, HBA 5, HBD 2, PSA 71.7, QED 0.72
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)n[nH]c12
InChIKey: RUDYLSGWPPPMGZ-VIFPVBQESA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CN1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: WEUGHWMFVZAPGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 423.48, ALogP 3.98, HBA 8, HBD 3, PSA 117.44, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: HAIVDRAVZBKQDP-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5-HT2B receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: SZFFNMGIXIMKFV-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 387.41, ALogP 4.34, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: SCAMUXWFQPVTJA-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC1 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 29.49 nM (pChEMBL 7.53000020980835)
Descriptors: MW 323.4, ALogP 2.27, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: YDHKLKQGRRFWHD-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CC1(C)CNC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4c(S(C)(=O)=O)c(C#N)ccc34)n2)C1
InChIKey: QIPWIFGPTSTIPS-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.98, ALogP 3.35, HBA 7, HBD 3, PSA 123.56, QED 0.55
Compound (SMILES): CC(C)(O)COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: NVMDAZMLLHNPND-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition Assay: A study on inhibition of protein kinases activity at in vitro biochemical levelMaterial and method: kinases such as c-Met, VEGFR-2, Axl and RET, obtained from Invitrogen; HTRF KinEASE; TK kit (Cisbio Company); 384-well plate (Greiner Company); ATP (Sigma Company), MgCl2 (Sigma Company); PHERAstar FS multifunctional plate reader (BMG Company); conventional centrifuge (StaiteXiangyi Company); incubator (Binder Company). Dilution and storage of compounds: depending on solubility, the test compounds are prepared as stock solutions of 0.5-10 mmol/L with dimethyl sulphoxide (DMSO), and aliquots of the stock are stored at −20° C.;Preparation of working solution of the compounds: Before test, aliquots of the compounds are removed from the refrigerator, and diluted with pure DMSO to 50× of the level needed; and then the compounds are diluted with deionized water to 4× of the level needed;Preparation of 1.33× enzymatic buffer: 5× enzymatic buffer (from HTRF kit) is diluted to 1.33× with deionized water, and appropriate components of the final level 1.33× are added: 1.33 mmol/L dithiothreitol (DTT) and 1.33 mmol/L MgCl2;Preparation of kinase working solution: Met is diluted to 2× final level required, 0.2 ng/μL, with 1.33× enzymatic buffer;Preparation of substrate working solution: the substrate labeled with biotin (from HTRF kit) and ATP (10 mM) are diluted with 1.33× enzymatic buffer to prepare a mixture at 4× of the final level required;Preparation of the testing working solution: Streptavidin-XL665, 16.67 μmol/L is diluted with HTRF test buffer to 4× of the final level required, and then mixed with antibody-Cryptate of the same volume (both from the HTRF kit).Enzymatic reaction step: 4 μl of kinase working solution is added to each well of the low volume 384-well plate. Meanwhile, 4 μL 1.33× enzymatic buffer is added as the negative control. 2 μL compound working solution is added into each well, and 2 μL 8% DMSO in water is added as zero compound level control (i.e., positive control). At 25° C. (or 30 C), incubate for 5-10 min; add 2 μL substrate working solution into each well to initiate the enzymatic reaction. Allow to react while shaking at 25° C. (or 30° C.) for 15-60 min.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 580.59, ALogP 7.1, HBA 7, HBD 3, PSA 109.36, QED 0.18
Compound (SMILES): F[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: TZAZCOVOUHIOIH-UKRRQHHQSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.81, ALogP 3.39, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3cc(Cl)cc(Cl)c3)cnc2O1
InChIKey: YCLQLENVPQZHPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 328.18, ALogP 3.75, HBA 4, HBD 0, PSA 56.26, QED 0.75
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCCC1
InChIKey: WALMOAGMQMTZRB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 259.35, ALogP 1.85, HBA 3, HBD 0, PSA 36.44, QED 0.81
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(N3CCOCC3)cccc12
InChIKey: HCUFWHAWTMXMCR-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.93, ALogP 3.28, HBA 6, HBD 3, PSA 78.1, QED 0.61
Compound (SMILES): CC(=O)c1nnn(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1C
InChIKey: YCWRMFSXKNKRJK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 51001 nM (pChEMBL 4.289999961853027)
Descriptors: MW 363.42, ALogP 2.04, HBA 8, HBD 1, PSA 106.84, QED 0.7
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)C1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: LOTDBGGOKARLBM-NUZBHYQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1094.42
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cnccc3C(F)(F)F)C2)n1
InChIKey: IEDPGHAEGUTECC-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.34, ALogP 2.8, HBA 6, HBD 1, PSA 88.44, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)C(CCO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIKey: RWFMUQDCDWPCRS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 35 mins by liquid scintillation method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 482.72, ALogP 5.56, HBA 5, HBD 2, PSA 52.57, QED 0.38
Compound (SMILES): Nc1ncc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: LENRDGRRDOMHBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.5, ALogP 3.24, HBA 7, HBD 3, PSA 125.71, QED 0.45