lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cn(CCCO)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: KNKLHDMRTGLSFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.26, ALogP 3.98, HBA 4, HBD 2, PSA 79.53, QED 0.65
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Cc3cccc(Cl)c3Cl)c(F)c2c1=O
InChIKey: ZSLLYTSTEAZURY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 410.23, ALogP 3.73, HBA 4, HBD 2, PSA 79.53, QED 0.67
Compound (SMILES): O=C(O)Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: CGRYPFQLSPYBQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 406.22, ALogP 3.68, HBA 4, HBD 2, PSA 96.6, QED 0.67
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNCCCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: AIRUQVBYGDPZCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 614.65, ALogP 5.16, HBA 8, HBD 4, PSA 162.7, QED 0.08
Compound (SMILES): COC(=O)N[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)C(=O)NCCCCOc1cc(OC(C)C)cc(O)c1C(=O)OC
InChIKey: RXDHYMCAALTSSH-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 709.71, ALogP 3.66, HBA 11, HBD 5, PSA 227.33, QED 0.08
Compound (SMILES): CCCCCN1C(=O)C(=O)N(C(=O)NC(C)C)[C@H](Cc2ccc(Nc3ccccc3C(=O)O)c(CCC(N)=O)c2)C1=O
InChIKey: MLHCUNNSLAGUAI-XMMPIXPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 579.65, ALogP 2.96, HBA 7, HBD 4, PSA 179.21, QED 0.16
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12
InChIKey: UHZWEAJPLMCKAX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.52, ALogP 4.99, HBA 4, HBD 4, PSA 136.04, QED 0.25
Compound (SMILES): CCCCCc1ccc(CCCC/C=C\CCCCCCC(=O)O)o1
InChIKey: SJFMNLQBZCGDPV-XQRVVYSFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 7147 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.53, ALogP 6.71, HBA 2, HBD 1, PSA 50.44, QED 0.27
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIKey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.32, ALogP 0.37, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1nnc(-c2ccccc2N)o1
InChIKey: ZMQCOOFJUHHLPB-NSHDSACASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 1.53, HBA 6, HBD 2, PSA 97.28, QED 0.81
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADVXLVRKUFJJTA-CYLPJFJESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1191.28
Compound (SMILES): COc1ccc(-c2cc(NC(=O)c3nnc(-c4ccccc4N)o3)n[nH]2)cc1
InChIKey: CLVREJGNDMVEPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 376.38, ALogP 2.97, HBA 7, HBD 3, PSA 131.95, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2nnc(-c3ccccc3N)o2)n[nH]1
InChIKey: UTKSEJOMFCFDHY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 326.36, ALogP 2.59, HBA 6, HBD 3, PSA 122.72, QED 0.64
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2nc3ccccc3[nH]2)o1
InChIKey: GJEGHOAEZMDPTI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 334.34, ALogP 2.13, HBA 6, HBD 3, PSA 122.72, QED 0.49
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(CO)cc2)c1OC
InChIKey: IKMKBUKVMDPWDI-VAWYXSNFSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 550.62, ALogP 3.72, HBA 9, HBD 3, PSA 149.18, QED 0.28
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2CN(C)C)c1OC
InChIKey: XZAWIWOWJUQKJE-BUHFOSPRSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 577.69, ALogP 4.29, HBA 9, HBD 2, PSA 132.19, QED 0.28
Compound (SMILES): CC(=O)Nc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: VRRXJIFGRFWALI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 511.63, ALogP 4.13, HBA 8, HBD 1, PSA 88.41, QED 0.42
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCCn2ccnc2)o1
InChIKey: JLBIAIZWLIHBJK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 1.34, HBA 7, HBD 2, PSA 111.86, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C)CC4)c3n2)cc1
InChIKey: GFDHDIYLLBVZPF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.55, ALogP 2.35, HBA 8, HBD 2, PSA 100.44, QED 0.63
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCCCCCC(=O)O
InChIKey: CVIWLKCFJOISPD-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 340.51, ALogP 4.63, HBA 2, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)NC)CC4)c3n2)cc1
InChIKey: IYBMOXXTNOCCOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.57, ALogP 2.06, HBA 8, HBD 3, PSA 129.54, QED 0.51
Compound (SMILES): CCCCCNC(=O)OCCCC/C=C\CCCCCCC(=O)O
InChIKey: MSASWGXYEFVTGT-ALCCZGGFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.49, ALogP 5.05, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: DCWBQVATVGTHLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 508.58, ALogP 2.87, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccc(N6CCN(C)CC6)cc5)cc4)nc32)CC1
InChIKey: UDRFVTDJBQKEAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 654.78, ALogP 4.13, HBA 11, HBD 2, PSA 133.22, QED 0.31
Compound (SMILES): Nc1ccnc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: RSRCFARQVZZYKV-QZBYRPAYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.43, ALogP -0.83, HBA 10, HBD 5, PSA 169.74, QED 0.38
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: HGUVDAILKKOLIO-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 418.86, ALogP -0.78, HBA 11, HBD 5, PSA 182.63, QED 0.28
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](CSCCC(N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: PSNQPEPVLPDXLJ-NRJACJQQSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 510.31, ALogP -0.83, HBA 11, HBD 5, PSA 182.63, QED 0.18
Compound (SMILES): CN1C[C@@H](SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C(O)[C@@H]2O)C[C@H]1C(=O)O
InChIKey: IEBDFAUMOQPAOE-BFBXQKNBSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.46, ALogP -1.08, HBA 11, HBD 4, PSA 159.85, QED 0.47
Compound (SMILES): CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: QNBONRHBWWFPLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.86, ALogP 2.52, HBA 5, HBD 2, PSA 96.85, QED 0.74
Compound (SMILES): O=C(NCC1(O)CCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl
InChIKey: MIFNWOQKBBQBPY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.82, ALogP 1, HBA 6, HBD 3, PSA 117.08, QED 0.73
Compound (SMILES): C[C@@H]1CN(CC(=O)Nc2cccc3ncccc23)CCN1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: GRZHQUNFVPJUEN-QGZVFWFLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 502.62, ALogP 1.97, HBA 7, HBD 1, PSA 116.75, QED 0.55
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)ccnc12
InChIKey: GJFRNUBRALSFKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.86, ALogP 4.48, HBA 6, HBD 1, PSA 85.59, QED 0.48
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC[C@@H]2CCCN2)[C@@H](O)[C@H]1O
InChIKey: KRSALZDJVWCEKY-OPYVMVOTSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 366.45, ALogP -0.49, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CCC[C@@H]2N)[C@@H](O)[C@H]1O
InChIKey: AZMZTOYPCSDNPY-IBCGMDAMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 366.45, ALogP -0.36, HBA 10, HBD 4, PSA 145.33, QED 0.57
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(-c3ccco3)nc2n(CCCOC)c1=O
InChIKey: KXXRRDFSLRCYCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2a receptor expressed in human HeLa cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.45, ALogP 1.94, HBA 8, HBD 1, PSA 95.05, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)ccc1F
InChIKey: KXJAIQYOBCOJNP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 418.54, ALogP 5.58, HBA 5, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): NC(CCSC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: LCMRXADLVDEDPG-UEXBNONGSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1 expressed in baculovirus infected high five insect cells
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 474.54, ALogP 0.59, HBA 11, HBD 5, PSA 168.64, QED 0.26
Compound (SMILES): O=C(O)[C@@H]1C[C@H](SC[C@H]2O[C@@H](n3cnc4c(NCCc5ccc(-c6ccccc6)cc5)nc(Cl)nc43)[C@H](O)[C@@H]2O)CN1
InChIKey: JUNARBZTVSAGMF-ODXIBGGOSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 611.12, ALogP 2.97, HBA 11, HBD 5, PSA 154.65, QED 0.17
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: OTCJEWTXQPQUGI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 388.43, ALogP 3.42, HBA 6, HBD 3, PSA 116.59, QED 0.55
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12
InChIKey: RQARDUASJDPBSH-DEJXGMFUSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.57, ALogP 4.3, HBA 4, HBD 2, PSA 63.13, QED 0.76
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: TYIPNKRSYTVPNP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.42, ALogP 3.39, HBA 8, HBD 2, PSA 120.24, QED 0.29
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2scc(C)c2-c2nc3ccccc3s2)c1
InChIKey: WMJKQCWPWLDZAN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 416.55, ALogP 5.14, HBA 6, HBD 1, PSA 68.29, QED 0.49
Compound (SMILES): CSc1nccc(S(=O)(=O)c2ccc(S(=O)(=O)Nc3sccc3-c3nc4ccccc4s3)s2)n1
InChIKey: KZMOUTZWACZZNE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 566.76, ALogP 5.23, HBA 11, HBD 1, PSA 118.98, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)cc1
InChIKey: RQUAOANYNZBWGX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.49, ALogP 4.77, HBA 5, HBD 1, PSA 68.29, QED 0.53
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccccc1F
InChIKey: SCMWORHMGVOHGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.26, ALogP 2.39, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12
InChIKey: ZXOKHTSAKAOOLZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.8, ALogP 3.99, HBA 4, HBD 2, PSA 71.33, QED 0.59
Compound (SMILES): O=S(=O)(Nc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: SQMWANCXQSMWMZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.91, ALogP 5.42, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1
InChIKey: ZDZMRYFYFIQSFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cc(F)cc(F)c1
InChIKey: YICWJELYKYWDFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity in presence of magnesium
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): CCCn1ncc2cc3c(c(O)c2c1=O)-c1c(O)c2c(c(OC)c1CC3)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIKey: BXLHVVLWNIGSNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 528.52, ALogP 3.49, HBA 10, HBD 4, PSA 159.18, QED 0.27
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)c3ccccc3O)c(C(=O)O)c1O)CC2
InChIKey: VXPFDACYGOZPBS-WHQPAHRZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 624.56, ALogP 3.53, HBA 11, HBD 7, PSA 223.28, QED 0.11
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(N(C)C)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: KQMNNGBXJHFJAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 520.59, ALogP 2.69, HBA 9, HBD 2, PSA 123.48, QED 0.29
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: IGNMITXEGXOEGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to rat cortex adenosine A1 receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 502.53, ALogP 2.5, HBA 9, HBD 2, PSA 144.03, QED 0.32
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)c1-c1nc2ccccc2s1
InChIKey: KAHOAWAVUSPPDW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 598.62, ALogP 8.84, HBA 5, HBD 1, PSA 59.06, QED 0.21
Compound (SMILES): O=S(=O)(Nc1oncc1-c1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UQHSATIHBMYREX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.96, ALogP 6.07, HBA 6, HBD 1, PSA 85.09, QED 0.34
Compound (SMILES): O=S(=O)(NCCc1nc2ccccc2s1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: FFYFJTSNXBTQBF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 428.97, ALogP 5.14, HBA 4, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: QTEJHXLDDDJLAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(F)c(Br)c1
InChIKey: SKOIQBSRCPUZRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.16, ALogP 3.16, HBA 3, HBD 2, PSA 60.77, QED 0.82
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(Cl)c(Cl)c1
InChIKey: BKVFAAGPOJCBHT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 324.16, ALogP 3.56, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3c(c1O)C(=O)N1C(C(=O)O)CSC31)CC2
InChIKey: TZSMKMIGZGVFFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 575.55, ALogP 3.02, HBA 10, HBD 5, PSA 181.9, QED 0.24
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-HJJGZHSPSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]LTT-SRIF-28 from human sst2 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1555.85
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSS[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: JMBYEHMDWDTQHV-VIVICMESSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1174.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](c3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC2=O)cc1
InChIKey: OZVDGORYRFEUOV-ZZTSOFTRSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1263.51
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1271.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-RABWJYHCSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I]LTT-SRIF-28 from human sst1 receptor by autoradiography
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1648.98
Compound (SMILES): Clc1ccccc1OC(c1cccnc1)C1CCNCC1
InChIKey: RFKSUPOWTRFCKG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.8, ALogP 3.85, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccccc1C(F)(F)F
InChIKey: ZYDCMIQFEQOUBN-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 440.49, ALogP 5.84, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cccs2)cc1Cl
InChIKey: KOTPGHDHHVOARW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.79, ALogP 3.51, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): NC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: SAKKTHNFOONBJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.37, ALogP 3.77, HBA 5, HBD 2, PSA 102.38, QED 0.52
Compound (SMILES): Nc1nc(C(=O)NCc2ccco2)cc(-c2ccco2)n1
InChIKey: HZOFOCBNKICMLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 284.28, ALogP 1.84, HBA 6, HBD 2, PSA 107.18, QED 0.76
Compound (SMILES): Cc1n[nH]c(C)c1CC(=O)NCc1ccc(F)c(C(F)(F)F)c1
InChIKey: TXQLBWMUKBVKEC-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium influx
Measurement: IC50 < 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.3, ALogP 3.04, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): CC(C)c1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1C[C@H](C)CCCCCCCCC(=O)N(C)[C@@H](C)C(=O)N1)CC(C)(C)O2
InChIKey: MNENNUUKHSBOKZ-BEOVBFIISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 557.82, ALogP 5.86, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): COCCCNC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: KLLPYYZIOZFGQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 546.94, ALogP 5.48, HBA 6, HBD 3, PSA 109.65, QED 0.25
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)cc1F
InChIKey: KUQTXELKVHRKHG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 424.93, ALogP 5.62, HBA 5, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2sccc2-c2nc3ccccc3s2)cc1Cl
InChIKey: KQENPSNVARVVKF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.97, ALogP 5.79, HBA 5, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cn1cnnc1Sc1ccc(Sc2ccc(F)cc2)c(C(=O)Nc2nccs2)n1
InChIKey: YIYCQXYPCZMPSG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 444.54, ALogP 4.36, HBA 9, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): O=C(Nc1nccs1)c1nc(Sc2nnc[nH]2)ccc1Sc1cccc(F)c1
InChIKey: ZGBJNPCZVCWAHZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.52, ALogP 4.35, HBA 8, HBD 2, PSA 96.45, QED 0.47
Compound (SMILES): CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(CCCC)OC)c(O)cc(O)c1C(=O)O
InChIKey: RVLAGCKOEKBSNY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 488.53, ALogP 5.49, HBA 8, HBD 3, PSA 131.75, QED 0.26
Compound (SMILES): CC(C)=CCC/C(C)=C\CC/C(C)=C\Cc1c(O)cc(O)cc1-c1cc2ccc(O)cc2o1
InChIKey: YUFBSQFJPYHMTK-QUYCRGELSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.59, ALogP 8.18, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1
InChIKey: JAKBXJLCBFHUQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)c(Cl)c1
InChIKey: LNVZDOYTLZLRBX-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 441.39, ALogP 6.13, HBA 5, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): CCCCCc1c2c(cc(OC)c1C(=O)OC)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
InChIKey: AEUQAVWUFNFORZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 484.55, ALogP 5.92, HBA 8, HBD 0, PSA 97.36, QED 0.17
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Cl)c1
InChIKey: RZMMKEUISXPWCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(Br)c1
InChIKey: BHKHSUNLTOLTSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 366.14, ALogP 2.8, HBA 4, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CZCIKBSVHDNIDH-NSHDSACASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.26, ALogP 1.38, HBA 2, HBD 3, PSA 65.12, QED 0.73
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(N2CCNCC2)ncc1Cl
InChIKey: PVEBIFFVXUQSFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 388.94, ALogP 3.09, HBA 4, HBD 2, PSA 57.26, QED 0.83
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)nc1
InChIKey: OWUWJHDPUJMAGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(Cl)c1F
InChIKey: YWGUGSBEWBRBFU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 424.93, ALogP 5.62, HBA 5, HBD 1, PSA 59.06, QED 0.46
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QTYWVPHQLOEFTC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.94, ALogP 6.5, HBA 5, HBD 1, PSA 59.06, QED 0.37
Compound (SMILES): Cc1cc(Cl)c2c(n1)N(CCc1ccccc1)CCc1c-2[nH]c2ccccc12
InChIKey: FKSBROWWHIJTKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1cccc(Cl)c1F
InChIKey: WMFOJSRDGWZYSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.69, ALogP 2.69, HBA 4, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): Clc1ccc(OC(c2ccncc2)C2CCNCC2)c(Cl)c1
InChIKey: IEAAUYDUGMCSHI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake at human 5HTT expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 337.25, ALogP 4.51, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2ccccc2c1
InChIKey: XUJDFMQAYJAYJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.56, ALogP 5.98, HBA 5, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(Br)cc1
InChIKey: JOQYPLYTDARIBO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.39, ALogP 5.59, HBA 5, HBD 1, PSA 59.06, QED 0.44
Compound (SMILES): COc1cc(C)nc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BRKIQLMANMDSLF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): O=C1c2ccc(O)c(O)c2C(=O)N1Cc1ccc(F)c(F)c1F
InChIKey: VPADTMDTBUKMSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 323.23, ALogP 2.31, HBA 4, HBD 2, PSA 77.84, QED 0.5
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1cccc(-c2ccc(Cl)cc2)c1
InChIKey: KJCCOYGEOVZPIT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 483.04, ALogP 7.15, HBA 5, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): CCN(CC)C(=O)CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)c1nc2ccccc2s1
InChIKey: PBXSOQBUMLQGGE-VWYPKUQYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3CL protease pretreated for 10 mins before substrate addition
Measurement: Ki = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 665.86, ALogP 5.09, HBA 8, HBD 3, PSA 146.8, QED 0.17
Compound (SMILES): Oc1ccc(CCN2CCc3c([nH]c4ccc(Br)cc34)-c3c(I)ccnc32)cc1
InChIKey: PNLCKHKUOXMMDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 560.23, ALogP 5.91, HBA 3, HBD 2, PSA 52.15, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2ccc3c(C(=O)NCC45CC6CC(CC(C6)C4)C5)c(Cl)ccc3n2)c1
InChIKey: VEXQDRCYDJOVGB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 474.99, ALogP 6.2, HBA 3, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): Fc1cccc(CNC2=N[C@H](c3ccccc3Cl)[C@H](c3ccccc3Cl)N2)c1
InChIKey: VNMRGOGENWEFMP-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.31, ALogP 5.66, HBA 3, HBD 2, PSA 36.42, QED 0.58
Compound (SMILES): Fc1cccc(CSC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)c1
InChIKey: RCJWGNZTUJJKRY-OYRHEFFESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human U373 cells assessed as inhibition of BzATP-induced Yo-Pro uptake
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.47, ALogP 5.5, HBA 3, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): Clc1nccc2c1-c1[nH]c3ccc(Br)cc3c1CCN2CCc1c[nH]c2ccccc12
InChIKey: BMXVTPILCBBLAF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of 6xHis-tagged human NPM-ALK expressed in insect cells
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.82, ALogP 6.73, HBA 2, HBD 2, PSA 47.71, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@@H]2CN[C@H](C(=O)O)C2)[C@@H](O)[C@H]1O
InChIKey: MEKRNVYIIASAEQ-YECHIGJVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 396.43, ALogP -1.42, HBA 11, HBD 5, PSA 168.64, QED 0.4
Compound (SMILES): CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)ccc1O
InChIKey: NLTOTZSPOYWSSP-IBGZPJMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase
Measurement: IC50 = 40950 nM (pChEMBL 4.389999866485596)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C(CSc1ccccc1)Nc1c(Cl)ccc2nc(N3CC[C@@H](O)C3)ccc12
InChIKey: UPRXMPSPUSMLAQ-CQSZACIVSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.93, ALogP 4.19, HBA 5, HBD 2, PSA 65.46, QED 0.61
Compound (SMILES): O=C(CNc1ccc(F)c(F)c1)Nc1cc(OC2CCNCC2)ccc1Cl
InChIKey: UKAIUNFEKGDYGS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 < 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.84, ALogP 3.8, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl
InChIKey: LLGQLMKPXFEMFY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 527.54, ALogP 3.89, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CNc1nc2[nH]c(-c3ccccc3F)cc2c2c1ncn2C
InChIKey: CLRVYWUBJBJDOI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 295.32, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.6
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CC2C)c(Cl)c1
InChIKey: GRRARQOFQOLEAH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 406.38, ALogP 4.62, HBA 4, HBD 0, PSA 54.22, QED 0.32
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(C#N)c3)cc2c2c1ncn2C
InChIKey: CCWWRYWEYAHFOL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 82.32, QED 0.6
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: JHYMMPIYFVLPRZ-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 426.39, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: PILKTCTWCIFXBV-FDCRZUCXSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 2.32, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3OC)SC2)cc1OC1CCOC1
InChIKey: KQYOTSLVCDQZMU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 3.49, HBA 9, HBD 0, PSA 79.99, QED 0.58