lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Time dependent inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
InChIKey: OQKZCHBURWTIEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) pretreated with substrate for 10 mins followed by ATP addition measured after 60 mins by mobility shift assay
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.55, ALogP 4.28, HBA 9, HBD 3, PSA 141.55, QED 0.18
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using Luciferin-ME-EG as substrate at 10 uM preincubated with enzyme and substrate for 5 mins followed by addition of NADPH regeneration system and measured after 60 mins by luminescence method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: NPTYEQVKIVHBRN-HVRNLMOBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 765.92, ALogP 0.75, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N2CCN(C)CC2)n1
InChIKey: CWGGAJOYHPQCLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 506.58, ALogP 2.97, HBA 8, HBD 3, PSA 98.31, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
InChIKey: CAHNFGYWMWNXMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 36.97 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): COc1ccc(-c2nc3c(c(-c4ccccc4)nn3-c3ccccc3)c(-c3ccc(N4CCN(C)CC4)cc3)c2C#N)cc1
InChIKey: MMYWILWEDPWJHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/cyclin H (unknown origin)
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 576.7, ALogP 7.05, HBA 7, HBD 0, PSA 70.21, QED 0.21
Compound (SMILES): CO[C@H]1CC[C@@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1
InChIKey: JPOWZUHXAXNZNE-XFHMXUHZSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 409.44, ALogP 4.95, HBA 6, HBD 0, PSA 65.2, QED 0.48
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)c2c(C)c(C(=O)O)n(CCCOc3cc(C)c(Cl)c(C)c3)c2C)cc1
InChIKey: MKUKBCVJQXCFKM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.03, ALogP 5.58, HBA 6, HBD 1, PSA 102.67, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
InChIKey: UMKHMAZNAYZVDJ-OSMGYRLQSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (unknown origin) by AlphaLISA assay
Measurement: IC50 = 37080 nM (pChEMBL 4.429999828338623)
Descriptors: MW 489.57, ALogP 4.87, HBA 7, HBD 2, PSA 93.15, QED 0.53
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of tracer K5 binding to NanoLuc-fused ABL1 (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): O=C(O)c1cccc(COc2ccc(Cl)cc2C(F)(F)F)n1
InChIKey: GRBXPEMNWYLEBF-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 uM of BAR-502 by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 331.68, ALogP 4.03, HBA 3, HBD 1, PSA 59.42, QED 0.92
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): O=C(O)Cc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: OUULRLPHNTXISN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Inverse agonist activity at human NOR-1 (393 to 626 residues) transfected in HEK293T cells incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.64, HBA 3, HBD 1, PSA 63.33, QED 0.79
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human full length BMX using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to human 5HT2C receptor
Measurement: IC50 = 7060.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-CMLVFNFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas signaling in EGF-stimulated human NCI-H358 cells assessed as reduction in Akt phosphorylation at thr308 residue preincubated for 4 hrs followed by EGF stimulation and measured after 10 mins by Western blot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2192.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CAOFNAXBJJEHOP-VZNYXHRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: Alpha-1-antitrypsin-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20848
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in gammaH2AX phosphorylation incubated for 30 mins by fluorescence assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XSCKMPDMAVLDAH-XAJDFITESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic acetylcholine receptor M2 expressed in human HEK293T cells coexpressing NlucN-mini-Gsi assessed as inhibition of iperoxo-induced mini-Gsi recruitment by measuring right ward shift of iperoxo-concentration-response curves at 16 uM preincubated for 120 mins followed by iperoxo-addition and measured by nano-luciferase technique
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 903.1, ALogP -1.27, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)cnc1-c1nnc(N(C)Cc2ccc3nccn3c2)o1
InChIKey: SNSHWVBULOTYEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of FLAG-tagged Tyro3 (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 428.5, ALogP 3.74, HBA 9, HBD 0, PSA 90.17, QED 0.42
Compound (SMILES): CNc1nc(NC2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)nc(N(C)CCN(C)C)n1
InChIKey: RSMFFJZPANDMJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 508.59, ALogP 3.22, HBA 8, HBD 3, PSA 98.31, QED 0.45
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: QEUAUPZATYLEHM-BPXGVECKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 830.73, ALogP -0.47, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C2CCN2CCCCCOc2ccccc2-c2cnc1[nH]2
InChIKey: PBCOVJOHEGKJME-OWJIYDKWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 21460 nM (pChEMBL 4.670000076293945)
Descriptors: MW 466.63, ALogP 4.8, HBA 5, HBD 2, PSA 87.32, QED 0.57
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13
InChIKey: BTYNBZGKZGRDNC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: KFJQIZUFOJXQSO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.37, ALogP 3.54, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13
InChIKey: BEXKSZVHHBDOBF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 3.46, HBA 8, HBD 2, PSA 126.41, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 2E1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05181
Assay: Inhibition of CYP2E1 in human liver microsomes using chlorzoxazone as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
InChIKey: CAHNFGYWMWNXMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 44.18 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of tracer K5 binding to NanoLuc-fused CSNK1E (unknown origin) expressed in HEK293T cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant BRD2-BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant human full length LCK using KVEKIGEGTYGVVYK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
InChIKey: QCXSPEMRGSBSEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human 5HT3 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.36, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: ZQTIVTBIQLGVTK-CMLVFNFRSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRas signaling in EGF-stimulated human NCI-H358 cells assessed as reduction in MEK phosphorylation preincubated for 4 hrs followed by EGF stimulation and measured after 10 mins by Western blot analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2192.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: CAOFNAXBJJEHOP-VZNYXHRGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of recombinant human ERG expressed in HEK293 cells by automated voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1
InChIKey: KFJQIZUFOJXQSO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 3.54, HBA 3, HBD 3, PSA 86.46, QED 0.64
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Time dependent inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1
InChIKey: QKAPFUYAAPPCDI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) by UPLC-MS analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 391.4, ALogP 3.55, HBA 4, HBD 2, PSA 75.6, QED 0.7
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3ccccc3Cl)n2)cc1
InChIKey: CAHNFGYWMWNXMR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) measured after 40 mins by HTRF
Measurement: IC50 = 39.07 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.84, ALogP 4.86, HBA 5, HBD 3, PSA 78.94, QED 0.51
Compound (SMILES): Cc1cc(Br)c(CNc2ncc(C(=O)NCCCN3CCOC3=O)c(NC3CCCC3)n2)cc1Br
InChIKey: BPLPIBNWDLPUKP-UHFFFAOYSA-N
Target: Peripheral plasma membrane protein CASK (SINGLE PROTEIN), Homo sapiens
UniProt: O14936
Assay: Inhibition of GST-tagged human CASK incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 610.35, ALogP 4.85, HBA 7, HBD 3, PSA 108.48, QED 0.33
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of recombinant BRD3-BD2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human ERBB4 (706 to 991 residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Binding affinity to ATR (unknown origin)
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Induction of CYP1A2 in human hepatocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCCCCCCC(=O)O)C[C@@H](C(C)C)n1cc(C(=O)O)c(=O)cc1-2
InChIKey: MIFZWMQBSLOWDW-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate preincubated for 5 mins followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.39, HBA 6, HBD 2, PSA 115.06, QED 0.48
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT BD2 (unknown origin) incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of recombinant human TEC (174 to end residues) using EFPIYDFLPAKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): FC(F)c1cncc(-c2ccc3ncc4nnc(C5=CCCOCC5)n4c3c2)c1
InChIKey: ATKHYZXUMVNCIO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Competitive inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 393.4, ALogP 4.47, HBA 6, HBD 0, PSA 65.2, QED 0.51
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Induction of CYP2B6 in human hepatocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant BRD2 BD1 (unknown origin) incubated for 120 mins by TR-FRET assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of recombinant human TXK (256 to end residues) using GEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): Fc1cc(F)c(F)c(-c2ccc(N[C@H]3C[C@@H]4CN(CC5CCOCC5)C[C@@H]4C3)nn2)c1
InChIKey: ITSKPCHXUYILTR-VQFNDLOPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Induction of CYP3A4 in human hepatocytes
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.49, ALogP 4.11, HBA 5, HBD 1, PSA 50.28, QED 0.72
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(C(=O)NO)cc1)c1nnc(C)n1-2
InChIKey: JBPWXWQIGDWQHR-FQEVSTJZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of BRD2 BD2 (unknown origin) incubated for 180 min by TR-FRET assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 535.03, ALogP 4.95, HBA 8, HBD 3, PSA 121.5, QED 0.25
Compound (SMILES): C=CC(=O)N1CC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
InChIKey: VXJXHNMYRAHBBO-GOSISDBHSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of recombinant human FGR (2 to end residues) using poly(Glu, Tyr) 4:1 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 539.62, ALogP 5.6, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C2CCN(C)CC2)ccc1OCCCCN(C)C
InChIKey: WPDYRQOMDMIUJS-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.69, ALogP 3.62, HBA 7, HBD 1, PSA 75.1, QED 0.42
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ncccn5)CC4)ccc3C2=O)C(=O)N1
InChIKey: DYRNAGDUEBHJDZ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 1.62, HBA 6, HBD 1, PSA 95.5, QED 0.76
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: OLCRYQGHHMGOJZ-IBGZPJMESA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 578.69, ALogP 3.78, HBA 8, HBD 3, PSA 127.76, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)CC1
InChIKey: YSXHEVSQICQLJE-BETUJISGSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 2307 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.49, ALogP 3.15, HBA 8, HBD 2, PSA 132.86, QED 0.57
Compound (SMILES): Nc1ccccc1Nc1ccc2c(c1)CCc1ccc(C(=O)NCCc3cnc[nH]3)cc1C2=O
InChIKey: MOIZIICEOMUXGE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.53, ALogP 4.04, HBA 5, HBD 4, PSA 112.9, QED 0.33
Compound (SMILES): Cc1ccccc1N(C)C(=O)c1ccc(-c2ccc(O)c(Cl)c2)o1
InChIKey: OCHYEJCADXZUTA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as substrate in presence of NADH measured after 10 mins by HPLC method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 341.79, ALogP 4.89, HBA 3, HBD 1, PSA 53.68, QED 0.74
Compound (SMILES): CNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(Br)c5c(N)nc(N)nc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: ILLCLAICZDCVEL-IULIOSHDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 518.35, ALogP 2.62, HBA 10, HBD 4, PSA 146.36, QED 0.31
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NCc3cnc(C)nc3)ncnc12
InChIKey: MHSMAZQHXHOMTB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine M4/Gqi5 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 336.42, ALogP 3.57, HBA 7, HBD 1, PSA 76.48, QED 0.62
Compound (SMILES): Cc1n[nH]c(C)c1N1CCN(c2cc(F)cc(C(=O)O)c2)CC1
InChIKey: NYRZAAQHTRAVGT-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 318.35, ALogP 2.19, HBA 4, HBD 2, PSA 72.46, QED 0.91
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc(Cl)cc12
InChIKey: FYFUCVQCMZCVMF-BHGWPJFGSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 2819 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.28, ALogP 4.17, HBA 2, HBD 4, PSA 76.06, QED 0.31
Compound (SMILES): Nc1ncc(Cl)c2sccc12
InChIKey: DWRQGAFGEAHGJN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 184.65, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2cc3c(s2)C2(CCN([C@H](C)c4cnc(C(F)(F)F)nc4)CC2)O[C@@H](C)C3)cc1
InChIKey: PUNMTIDQAMASPV-RBUKOAKNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-25-hydroxycholesterol from His-Flag-tagged human RORgammat LBD (309 to 508 residues) expressed in Escherichia coli measured after 4 hrs by Microbeta counter based analysis
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 622.74, ALogP 5.29, HBA 8, HBD 1, PSA 101.49, QED 0.38
Compound (SMILES): Cc1cc(C(=O)Nc2cccc([C@H](C)Cc3nncs3)c2)nc(C2CC2)n1
InChIKey: IZWJJSHSMFFWJA-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.49, ALogP 4.11, HBA 6, HBD 1, PSA 80.66, QED 0.7
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cccnc3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: NZXILBZOXKURII-XMMPIXPASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 507.63, ALogP 5.12, HBA 5, HBD 1, PSA 75.43, QED 0.38
Compound (SMILES): CC[C@@H]1C[C@H](c2ccc(C(=O)O)[nH]2)CN1c1nc(C)nc2[nH]c3c(C4CC4)cccc3c12
InChIKey: NXCCFZKYCZDCMZ-JKSUJKDBSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 429.52, ALogP 5.1, HBA 4, HBD 3, PSA 97.9, QED 0.41
Compound (SMILES): Cc1cc(-c2cncc(C(F)(F)F)n2)ccc1NC(=O)C(C)(C)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: BZWQNSLZUPGWFM-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.54, ALogP 4.08, HBA 7, HBD 2, PSA 126.83, QED 0.48
Compound (SMILES): C#CC(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CBZBFZNBLRDFQG-KDMJMNFUSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 412.41, ALogP 3.86, HBA 2, HBD 3, PSA 65.12, QED 0.56
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC
InChIKey: OOKFRASIHFMNAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.43, ALogP 4.65, HBA 5, HBD 1, PSA 48.31, QED 0.54
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)nc(-c2ccncc2)cc1=O
InChIKey: AUZZMELGZFKVOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 460.97, ALogP 4.45, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): CCOc1cc2ncnc(NCCc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4OC)cc3)c2cc1F
InChIKey: DZAPMAGSEHVBQI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged AURA Ser123 to 401 residues) (unknown origin) expressed in Sf9 insect cells using tetra-LLRASLG peptide as substrate incubated for 90 mins in presence of ATP
Measurement: IC50 = 454.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 543.52, ALogP 6.49, HBA 6, HBD 3, PSA 97.4, QED 0.21
Compound (SMILES): CNC(=O)C(C)Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12
InChIKey: FADZTVPDTJJNJV-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.87, ALogP 2.75, HBA 7, HBD 3, PSA 111.84, QED 0.56
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H]1COC(=O)c2cccc(-c3cc(F)c(C(=O)O)c(F)c3)c2CSC[C@H](C(=O)N(C)C)NC1=O
InChIKey: LOJAQLGCTHYMMK-SMIHKQSGSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 646.67, ALogP 1.8, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: QAJXJIWMFGNIGT-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 440.47, ALogP 5.22, HBA 4, HBD 0, PSA 51.02, QED 0.55
Compound (SMILES): COc1cc2c(c(CO)c1OC)C[C@H]1c3c(cc4c(c3OC)OCO4)CC[N+]1=C2.O=C([O-])C(F)(F)F
InChIKey: LAUUZZSJCGXKPG-NTISSMGPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electrical eel AChE using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 398.44, ALogP 2.22, HBA 6, HBD 1, PSA 69.39, QED 0.8
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H](COc2ccc3cnc(N[C@H]4C[C@@H](N)C4)nc3c2)[C@@H](O)[C@@H]1F
InChIKey: HNQUMERETQBILG-ZXFVZMFRSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.5, ALogP 1.53, HBA 11, HBD 4, PSA 159.25, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1ccccn1
InChIKey: ORKLBQLBEFFLJM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.63, ALogP 5.27, HBA 6, HBD 3, PSA 90.38, QED 0.42
Compound (SMILES): O=C(NCc1ccc2cc(CN3CC4(CCCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: KWFGXQHDJQGEBO-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 441.54, ALogP 3.48, HBA 5, HBD 2, PSA 82.5, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCNc1nn2c(=O)c3cc(Cl)ccc3nc2c2ccccc12
InChIKey: XGYHQFHPEPHYRW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.02, ALogP 5.63, HBA 7, HBD 3, PSA 114.41, QED 0.1
Compound (SMILES): Cc1cn(-c2cc(NC(=O)CCCc3ccc(-c4ccccc4)cc3)cc(C(F)(F)F)c2)cn1
InChIKey: CNZYMZYMPUIDOF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Agonist activity at human Gal4-fused TLX LBD expressed in human HEK293T cells coexpressing Gal4-VP16 assessed as repressor activity of receptor by measuring decrease in reporter activity measured after 14 hrs by Dual-Glo Luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.5, ALogP 6.83, HBA 3, HBD 1, PSA 46.92, QED 0.33
Compound (SMILES): CCn1cc(-c2nc(Nc3ccc(CN4CCN(C(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: XGOMMKURQRBZIA-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 474.59, ALogP 4.32, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cl.O=C(CCc1ccoc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OPGRGKVSHSPEOI-NCFDXLCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 464.56, ALogP 2.67, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)C)cc2N2CCC3(CC2)CC3)nc(N2CC(F)(F)C2)n1
InChIKey: KMFKXOWBHQLINN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 534.63, ALogP 4.02, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccnc5cccnc45)C3)n2-c2ccccn2)nc1
InChIKey: KPULDGYAEIJQPF-IYARVYRRSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 492.54, ALogP 3.74, HBA 9, HBD 1, PSA 120.6, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(N)nc2n1C
InChIKey: GLVXJOLSLINARG-SSDOTTSWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.33, ALogP 0.99, HBA 7, HBD 2, PSA 109.78, QED 0.8
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCN(CCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: LONVYJSHGSZBQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal His-tagged EZH2 in human PRC2 complex (2 to end residues) expressed in Sf9 cells using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA immunodetection assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 942.17, ALogP 6.45, HBA 11, HBD 3, PSA 173.69, QED 0.07
Compound (SMILES): CNc1ccc2cc(CCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)ccc2n1
InChIKey: HFKHDHVAIOAIEN-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 428.93, ALogP 5.03, HBA 6, HBD 2, PSA 81.65, QED 0.41
Compound (SMILES): COc1ccc(-c2cccc(C(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: VAVGZCCGXWHDBQ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.76, ALogP 6.19, HBA 6, HBD 3, PSA 99.77, QED 0.17
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: IPHBOHDGOHENCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 450.6, ALogP 4.68, HBA 4, HBD 1, PSA 66.48, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C3CCCCC3)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIKey: RNUYZOBYELEVSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 540.62, ALogP 5.12, HBA 9, HBD 2, PSA 120.26, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(-c2ncco2)cc1)N1Cc2cnc(C(O)c3cccc(N4CCNCC4)c3)cc2C1
InChIKey: ARVVKHDIFLWBBC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 517.61, ALogP 2.93, HBA 8, HBD 2, PSA 111.8, QED 0.4
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: KCFMGHZRLCURQI-QGZVFWFLSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.63, ALogP 2.24, HBA 8, HBD 2, PSA 116.76, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CCN2CCN(c3ccc(OC(F)F)cc3F)CC2)o1
InChIKey: QGECMPYZQFGGQK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.5, ALogP 2.9, HBA 10, HBD 1, PSA 115.54, QED 0.4