lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccc(C5(N6CCOCC6)CC5)cn4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: BSBTZSSXLHXQNE-SYLAHVNLSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 670.82, ALogP 5.01, HBA 10, HBD 4, PSA 137.42, QED 0.18
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2)c1O
InChIKey: MWXVZTMHQKOAHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 21790 nM (pChEMBL 4.659999847412109)
Descriptors: MW 461.89, ALogP 3.11, HBA 10, HBD 3, PSA 146.37, QED 0.37
Compound (SMILES): COc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(Nc5nccc(-c6ccc(OC7CC7)cc6)n5)c4)ccc23)cn1
InChIKey: WGMWPZIVUKYJOR-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Inhibition of N-terminal GST tagged human wild type ROR1 (452 to 753 residues) extracted from Escherichia coli using biotinylated TK-peptide as substrate incubated for 12 hrs by HTRF kinase assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 596.69, ALogP 7.55, HBA 8, HBD 2, PSA 103.19, QED 0.18
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)cc2Cl)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCEYOWSKEAZZPW-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NC)c1c32
InChIKey: WSNSTMZOVLUJCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 259.35, ALogP 1.46, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CN(C)c1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: OJPGPRNGRKIBNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.49, ALogP 4.07, HBA 7, HBD 2, PSA 87.58, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1C
InChIKey: XHAUXSXNFSYSGB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 644.77, ALogP 5.44, HBA 8, HBD 2, PSA 122.21, QED 0.18
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3c(F)cc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: KJLHXFYUKWVZIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 514.56, ALogP 3.98, HBA 9, HBD 2, PSA 121.69, QED 0.38
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: ZBJKJVIFIPUROH-XNTYCKKASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): COc1cccc(C(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: JIDSDVOHALPWMO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.47, ALogP 3.98, HBA 4, HBD 2, PSA 86.9, QED 0.54
Compound (SMILES): Cc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1-c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: CNHVCSOTOQIOEH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 583.4 nM (pChEMBL 6.230000019073486)
Descriptors: MW 522.61, ALogP 4.94, HBA 7, HBD 3, PSA 134.82, QED 0.29
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccn4)c(NC4CCNCC4)n3)cc2)c1
InChIKey: AAJSGXYQKCCUOA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 530.64, ALogP 4.13, HBA 8, HBD 4, PSA 116.75, QED 0.26
Compound (SMILES): CCSCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: GICWXRSQJWFCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 305.45, ALogP 1.64, HBA 4, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Cc1cc(Nc2nc(Sc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2Br)n[nH]1
InChIKey: JUGPAPFOFSEDGW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 538.43, ALogP 4.11, HBA 9, HBD 2, PSA 118.45, QED 0.35
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: DFPMSGMNTNDNHN-VVEPWVCASA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Binding affinity to human recombinant MIF extracted from Escherichia coli BL21 (DE3) assessed as inhibition constant
Measurement: Ki = 43510 nM (pChEMBL 4.360000133514404)
Descriptors: MW 580.54, ALogP -1.17, HBA 14, HBD 8, PSA 225.06, QED 0.2
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OC1CN(C(C)C)C1.Cl
InChIKey: IACLHEJHORTQGC-FYZYNONXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 597.16, ALogP 2.8, HBA 8, HBD 2, PSA 125.12, QED 0.38
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)C
InChIKey: UCVDSHWXXHVEEM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 222.26, ALogP 2.49, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Cl)s1
InChIKey: KJOUKJKNNXFIOE-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.8, ALogP 1.43, HBA 4, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CN1CCN(Cc2cccc(-c3cnc(Nc4ccc(C#Cc5cc(C(=O)NC6CC6)ccn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)c2)CC1
InChIKey: RAUZJXWCRUWOLX-XNTYCKKASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): COc1ccc(F)c(/C=C/C=C/COc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: HYCCQUVWTSFFKV-PIXFVPMGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 1769 nM (pChEMBL 5.75)
Descriptors: MW 396.46, ALogP 5.45, HBA 3, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: OHWNINSJTSCERL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 405.89, ALogP 4.63, HBA 3, HBD 2, PSA 77.67, QED 0.52
Compound (SMILES): CCCCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: KZXNRWSKICKNEL-BOUFAZLMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 478.63, ALogP 7.27, HBA 4, HBD 1, PSA 64.99, QED 0.22
Compound (SMILES): CN1CCN(c2ccccc2-n2cnc(Nc3cnc(C#N)cn3)c2)CC1
InChIKey: NVBVIXQONYMZQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCCC(=O)NC(Cc3cn(CCOCCNCCCCCCOc4cc(OCCCc5c(C)n[nH]c5C)cc(C(=O)O)c4)nn3)C(=O)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C2=O)C(C)C)cc1)C(C)C
InChIKey: AKTKZXYLEGKPFE-FKMJCCPASA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2434.97
Compound (SMILES): Cc1c(N2CC[C@H](O)C2)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-].O=C(O)C(F)(F)F
InChIKey: XJAUGNVNINDFSR-ZFXDVENASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 578.13, ALogP 1.28, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Cn1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: NZAXNEUVNAVBMK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.51, ALogP 4.41, HBA 8, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): Cc1c(C(=O)N/N=C/C=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: UYEQEXVGOXNPQU-QRJSFIJRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.46, ALogP 1.65, HBA 7, HBD 2, PSA 132.33, QED 0.47
Compound (SMILES): CCCOc1ccc(OC)cc1/C=C(C)/C=C/COc1cccc(C(CC(=O)O)C2CC2)c1
InChIKey: AFMQIOXKSQSINP-KIUURDNSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.58, ALogP 6.49, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1ccnc(C#Cc2ccc(Nc3ncc(C(=O)NC4CCN(C)CC4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: XLFOKDXBSOXGHF-YLIUREIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 610.76, ALogP 4.15, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cn3)nc2n1C1CCCC1
InChIKey: NOUHUYGJAHYKCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 566.1 nM (pChEMBL 6.25)
Descriptors: MW 509.57, ALogP 4.03, HBA 8, HBD 3, PSA 147.71, QED 0.31
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(F)cc2F)s1
InChIKey: ORIALYNXPGIZQH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 424.52, ALogP 3.8, HBA 5, HBD 3, PSA 83.12, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F
InChIKey: PUOCMWQBOLUHHX-NAYUSWPISA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 767.88, ALogP 7.04, HBA 6, HBD 4, PSA 133.83, QED 0.05
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C)c3)CC2)nn1
InChIKey: TZUGFLVOWBVWRZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 648.74, ALogP 5.28, HBA 8, HBD 3, PSA 133.21, QED 0.18
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: MGDLVVRFDRNZKR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.24, ALogP 5.28, HBA 5, HBD 1, PSA 85.13, QED 0.48
Compound (SMILES): N#Cc1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: KOXRHTHONSRLLE-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.59, HBA 4, HBD 2, PSA 81.99, QED 0.83
Compound (SMILES): O=C(C1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WQIWXZCYMGQFMG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 1073 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.41, ALogP 3.07, HBA 3, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc3[nH]ccc3c2)s1
InChIKey: LZLSEOQOIOKMNS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.57, ALogP 4, HBA 5, HBD 4, PSA 98.91, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2=O)cc1Cl
InChIKey: XAVWDZKKPYRZKJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 517.94, ALogP 4.31, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cc(F)c(F)c(F)c2)c1O
InChIKey: YFWYEBQEECDZKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 515.86, ALogP 3.53, HBA 10, HBD 3, PSA 146.37, QED 0.26
Compound (SMILES): CCNc1cc(F)cc2c1[nH]c(=O)n2-c1ccc(Oc2cccc(S(=O)(=O)F)c2)cc1
InChIKey: SOZNBDVDUWCDFT-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.45, ALogP 4.34, HBA 6, HBD 2, PSA 93.19, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: MSQDCBLMCCHPQS-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): NC(=O)c1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: WUMZBKGSUUGALR-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): CCCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: LEGQCJYCKBGVDP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.38, ALogP 1.68, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccccc2F)c1O
InChIKey: SGEBEMJCOPYLJE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 29560 nM (pChEMBL 4.53000020980835)
Descriptors: MW 479.88, ALogP 3.25, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4ccc(N5CCOCC5)cc4)n[nH]c3c2)ccn1
InChIKey: CFDYPEPYHDATQI-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 397.48, ALogP 4.21, HBA 5, HBD 2, PSA 80.06, QED 0.54
Compound (SMILES): COc1ccc(C(C)(C)c2cc(Cl)c(OCC3CCN(C(=O)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C#N)c2)cc1
InChIKey: SIYSHWXKMSVKEH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR F876L mutant (unknown origin) transcriptional activity transfected in HEK293T cells co-transfected with PSA-luciferase reporter and pRL-TK assessed as reduction in PSA-luciferase activity incubated for 24 hrs by luminescence based microplate reader analysis
Measurement: IC50 = 48.59 nM (pChEMBL 7.309999942779541)
Descriptors: MW 768.31, ALogP 6.24, HBA 9, HBD 2, PSA 158.14, QED 0.14
Compound (SMILES): CC(C)n1ccc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: CBJZDMMDINAEGQ-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 325.42, ALogP 3.69, HBA 6, HBD 3, PSA 83.45, QED 0.64
Compound (SMILES): CC(C)n1cc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)cn1
InChIKey: SCIPVNAHJIXCCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 471.56, ALogP 5.45, HBA 8, HBD 2, PSA 102.16, QED 0.37
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3ccccc3F)cs2)cc(OC)c1
InChIKey: RHORANFNFPHWAD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 357.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): O=C(OCCc1ccc(N=C=S)cc1)c1ccc(F)cc1
InChIKey: FZVDHUZERNBKBW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate at 10 uM preincubated for 10 mins followed by substrate addition and measured after 30 secs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.34, ALogP 3.96, HBA 4, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)cs1
InChIKey: HAMHKEDQFJNAOI-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 250.9 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.24, ALogP 5.37, HBA 3, HBD 1, PSA 41.99, QED 0.69
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)N5CCCC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: QLVYJVOHLBIJBK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 635.81, ALogP 4.69, HBA 7, HBD 2, PSA 116.22, QED 0.25
Compound (SMILES): COc1cc2sc(C(=O)NCC(C)C(=O)O)c(F)c2cc1OC
InChIKey: SZVFEXPXGOVVPD-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.36, ALogP 2.51, HBA 5, HBD 2, PSA 84.86, QED 0.84
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: NINJRHHFUHPYSW-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 373.36, ALogP 4.95, HBA 4, HBD 1, PSA 65.78, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: KWVVMFBGENCXOO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 425.46, ALogP 5.35, HBA 3, HBD 2, PSA 60.6, QED 0.46
Compound (SMILES): Cc1cc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc(C)c1-n1cccc(CCN[C@H]2CC[C@H](O)CC2)c1=O
InChIKey: GECMZHHEDPUNDQ-XWGVYQGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 599.15, ALogP 4.36, HBA 8, HBD 3, PSA 112.9, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1
InChIKey: CSYUESZFATUTHP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 212.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 314.8, ALogP 4.72, HBA 3, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CN1CCC(NC(=O)c2ccnc(C#Cc3ccc(Nc4ncc(-c5ccccn5)c(N[C@H]5CC[C@H](O)CC5)n4)cc3)c2)CC1
InChIKey: LJAJPVCVMWUJIA-RBVBKHBDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 602.74, ALogP 4.62, HBA 9, HBD 4, PSA 128.19, QED 0.22
Compound (SMILES): C[C@@H]1Cn2c(c(-c3ccc(Cl)c(F)c3)c3ncccc32)C(=O)N1CCO
InChIKey: QKTSRUWZRKZYQP-LLVKDONJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 373.82, ALogP 3.33, HBA 4, HBD 1, PSA 58.36, QED 0.77
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: FCDSZNUOMVPMPO-ZVBGSRNCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.31, ALogP 2.29, HBA 7, HBD 2, PSA 132.33, QED 0.45
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: HVYYJTOUPUFRFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.31, ALogP 1.15, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=c1[nH]c2ccc(S(=O)(=O)NC[C@@H]3CCCN3)cc2[nH]1
InChIKey: RULSZGYIKYDTOS-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP -0.11, HBA 4, HBD 4, PSA 106.85, QED 0.63
Compound (SMILES): CCNC(=O)/C=C/c1c(-c2c(-c3cccc(C)n3)nn3c2CCC3)ccc2ncnn12
InChIKey: FFKAICQOVLFBCQ-ZRDIBKRKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 4746 nM (pChEMBL 5.320000171661377)
Descriptors: MW 413.49, ALogP 3.06, HBA 7, HBD 1, PSA 90, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(-c4ccccc4)cc3)nc2=O)cc1Cl
InChIKey: ZSBIFJPBMOLDFV-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.04, ALogP 4.96, HBA 6, HBD 2, PSA 108.99, QED 0.26
Compound (SMILES): c1ccc2c(c1)CC[C@H]2Nc1ncnc2[nH]ccc12
InChIKey: UVNSDOGOYDQGLY-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 250.31, ALogP 3.06, HBA 3, HBD 2, PSA 53.6, QED 0.73
Compound (SMILES): C#Cc1cc(NC(=O)c2ccc(-n3cnc(F)c3)nn2)c(C(=O)[O-])cc1F.[Li+]
InChIKey: HLVYIJDTFAOXAB-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.29, ALogP 1.87, HBA 6, HBD 2, PSA 110, QED 0.68
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: BZPLCRFPYRDKGV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 538.69, ALogP 4.45, HBA 6, HBD 2, PSA 95.91, QED 0.31
Compound (SMILES): CC(C)n1nc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cc1C(=O)N1CCN(C)CC1
InChIKey: IXCBZIRATYCNJN-NRFANRHFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 499.62, ALogP 3.97, HBA 8, HBD 3, PSA 107, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1
InChIKey: HZNQONMMEIJNNU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.48, ALogP 3.76, HBA 6, HBD 2, PSA 96.03, QED 0.66
Compound (SMILES): C[S@+]([O-])CCOC(=O)[C@H](CNC(=O)c1ccc(Cl)s1)NS(=O)(=O)c1cccc(N2CCC[C@H](O)C2)c1
InChIKey: KFHIYAGBQMINEV-IQQNAPFFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 578.13, ALogP 1.36, HBA 9, HBD 3, PSA 148.1, QED 0.27
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CCC3)n1
InChIKey: LJTCAIUCQUCXNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.54, ALogP 3.65, HBA 7, HBD 2, PSA 115.79, QED 0.48
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: TUPJAKZMYMROFB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 580.73, ALogP 4.66, HBA 7, HBD 2, PSA 112.98, QED 0.25
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)c1ccc(F)cc1
InChIKey: WETDJGHZVYHNML-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 256.28, ALogP 3.27, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CCOC(=O)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: VKMIXXVTAPIKRP-QFIPXVFZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2R by beta-counter analysis
Measurement: Ki = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 529.47, ALogP 6.27, HBA 6, HBD 1, PSA 68.62, QED 0.42
Compound (SMILES): CN1CCC(O)(c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)CC1
InChIKey: NBEXQOPXIBYMKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.58, ALogP 3.92, HBA 8, HBD 3, PSA 107.81, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)cc1
InChIKey: RROHFAMTJWNPIZ-QFIPXVFZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.46, ALogP 6.35, HBA 5, HBD 1, PSA 73.22, QED 0.33
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3ccccc13)CCC2)c1ccc(Cl)nc1
InChIKey: OQCDQGZXOSVMOQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylcholine as substrate measured after 20 mins by Ellman's method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 422.96, ALogP 5.17, HBA 4, HBD 2, PSA 66.91, QED 0.37
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: ZHYFTEPCZRIMNT-AGOGZBENSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 33210 nM (pChEMBL 4.480000019073486)
Descriptors: MW 457.01, ALogP 5.4, HBA 7, HBD 2, PSA 66.38, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: YAOJYNZEFQIHLG-RMKNXTFCSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.55, ALogP 4.12, HBA 5, HBD 2, PSA 74.07, QED 0.5
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1[N+](=O)[O-])c1sccc1Cl
InChIKey: IXMHOQHNDDSLRF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 356.82, ALogP 2.94, HBA 5, HBD 3, PSA 96.3, QED 0.44
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(O)cc2)cs1
InChIKey: AUBJYDBYCRMPJU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 757.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 365.24, ALogP 5.07, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccc(S(C)(=O)=O)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: RLESVIOCYPDWKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 482.55, ALogP 3.82, HBA 9, HBD 3, PSA 130.48, QED 0.36
Compound (SMILES): Cc1c([C@@H](C)Nc2nc3c(c4cc(=O)n(C5CCOCC5)cc24)CNCC3)cccc1C(F)(F)F
InChIKey: ALSMRGTYWDRDTI-MRXNPFEDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 486.54, ALogP 4.89, HBA 6, HBD 2, PSA 68.18, QED 0.55
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccncc4)ccc23)cc1)N1CCNCC1
InChIKey: CMUWSNMHTFUHIO-FPYGCLRLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 409.49, ALogP 3.84, HBA 4, HBD 2, PSA 73.91, QED 0.54
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CC[C@@H](F)C1)CC2)c1cccc(C(F)F)c1F
InChIKey: CQATVGOMGRRESM-JNIOUFIGSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human NCI-H358 cells harboring KRAS G12C mutant assessed as reduction in ERK phosphorylation measured after 1 hr by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 514.57, ALogP 5.88, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3cc4ccc5cccc6ccc(c3)c4c56)s2)cc1
InChIKey: PTRCFTREZVFSJL-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 504.62, ALogP 6.6, HBA 5, HBD 3, PSA 83.12, QED 0.13
Compound (SMILES): Cc1cc(Cl)ccc1-c1ccc(NC(=O)C(Cc2ccc(C(=O)NCCS(=O)(=O)O)s2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIKey: AJLKESJHYZANTD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at wild type human GCGR
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 743.23, ALogP 8.53, HBA 6, HBD 3, PSA 121.8, QED 0.11
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccnc(Cl)c2)cs1
InChIKey: SMSLEWVLQLIJHS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 384.68, ALogP 5.42, HBA 4, HBD 1, PSA 54.88, QED 0.61
Compound (SMILES): C[C@@H]1Sc2ccc(C(=O)NCc3cc4ccccc4o3)cc2-n2c(-c3ccc(F)cc3)nnc21
InChIKey: JPIVGCXTBICJPR-HNNXBMFYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of human STING H232 variant transfected in HEK293T cells expressing ISRE.ISG54 luciferase reporter incubated for 20 hrs by luminometer
Measurement: EC50 = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 470.53, ALogP 5.92, HBA 6, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)nc2c(/N=N/c3ccc(O)cc3)c(N)nn2c1C
InChIKey: WZQRQFRPTKNESB-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by colorimetric assay
Measurement: IC50 = 476.45 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.47, ALogP 4.59, HBA 10, HBD 2, PSA 136.69, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc2nonc2nc1Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1O
InChIKey: HIYIBTRXYWEWKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.92, ALogP 3.42, HBA 10, HBD 3, PSA 146.37, QED 0.35
Compound (SMILES): Clc1ccc2c(Nc3cccc4c(NCCC56CC7CC(CC(C7)C5)C6)cccc34)ccnc2c1
InChIKey: PLVATFIWZYANRW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 482.07, ALogP 8.8, HBA 3, HBD 2, PSA 36.95, QED 0.29
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4cccnc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: RSJLPIBDGILBRH-XBTDCMMSSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 545.65, ALogP 4.68, HBA 8, HBD 4, PSA 124.95, QED 0.25
Compound (SMILES): CC(C)(O)c1ccc(C(F)(F)F)c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: MPZRNRIREATEIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.41, ALogP 5.03, HBA 6, HBD 2, PSA 84.34, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GJMAGEGAPFZKOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 2.42, HBA 8, HBD 1, PSA 85.9, QED 0.73
Compound (SMILES): Nc1cc(-c2ccc3c(/C=C/c4cccnc4)n[nH]c3c2)ccn1
InChIKey: SHYBETLTALCQOB-ZZXKWVIFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.36, ALogP 3.77, HBA 4, HBD 2, PSA 80.48, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: BZDNFZGWLMEFQL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 385.47, ALogP 3.9, HBA 3, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): O=C(NC1CC1)c1ccnc(C#Cc2ccc(Nc3ncc(-c4ccccc4)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)c1
InChIKey: FTHDCLJRMATHBX-UAHYGDRYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 544.66, ALogP 5.29, HBA 7, HBD 4, PSA 112.06, QED 0.23
Compound (SMILES): COc1cc2nc(C)nc(N/N=C/c3cc(CN4CCN(C)CC4)c(O)c(OC)c3)c2cc1OC
InChIKey: XGODHKAQKVGYSQ-VULFUBBASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 480.57, ALogP 2.86, HBA 10, HBD 2, PSA 104.57, QED 0.37
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccccc2)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XPQXIKWCEYFNOO-YBFXNURJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 384.42, ALogP 0.99, HBA 7, HBD 2, PSA 132.33, QED 0.5
Compound (SMILES): CN1CCC(n2cc(-c3cc(C(C)(C)O)c4nc(Nc5ccc6c(c5)C(C)(C)OC6=O)ncc4c3)cn2)CC1
InChIKey: SPKHFGIWCKNVJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 526.64, ALogP 5.14, HBA 9, HBD 2, PSA 105.4, QED 0.34