lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCC1(N2CCOCC2)CCCC1)c1cc2[nH]c(=O)c3ccccc3n2n1
InChIKey: PIPCUQXGOFMTFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.49, ALogP 1.94, HBA 6, HBD 2, PSA 91.73, QED 0.67
Compound (SMILES): O=C(c1cnn2c1[nH]c(=O)c1ccccc12)N1CCCNCC1
InChIKey: WCXUADZVVMCNEK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 311.35, ALogP 0.61, HBA 5, HBD 2, PSA 82.5, QED 0.69
Compound (SMILES): Cc1nc2cc(N3CCN(CCN4Cc5ccccc5C4)C3=O)ccc2s1
InChIKey: REQVSEMEKZOXFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.5, ALogP 3.86, HBA 4, HBD 0, PSA 39.68, QED 0.69
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1ccc2occc2c1
InChIKey: HHTPKGOFGTYZBP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 347.42, ALogP 3.69, HBA 3, HBD 0, PSA 39.93, QED 0.72
Compound (SMILES): NCC1CN(c2c(Br)cnc3[nH]ncc23)CCO1
InChIKey: BJUBFXSKTBULRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 312.17, ALogP 0.88, HBA 5, HBD 2, PSA 80.06, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: GNOLHPXYPDZETK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.84, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN(C)CCOc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: UPRWKJZEUOZNDD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of stearoyl-CoA desaturase 1 in human microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 509.55, ALogP 4.32, HBA 7, HBD 2, PSA 83.92, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)C1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XMHZFVYQHIEQKB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain cortex sigma1 receptor by scintillation analyzer
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 342.87, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(NC(=O)c1ccccc1Cl)NC1c2ccccc2-c2ccccc21
InChIKey: SMHDVBQOXIKRHO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.82, ALogP 4.55, HBA 2, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): COc1cc(O)c(/C=C\C(=O)O)cc1[C@@H](O)CC(C)C
InChIKey: KXEZMFMTEVLUPQ-ZFDPJTLLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 280.32, ALogP 2.58, HBA 4, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: BWXAKTZKPBHCRM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.5, ALogP 4.44, HBA 6, HBD 2, PSA 74.69, QED 0.51
Compound (SMILES): CCNc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HYWPCURCNVJWBD-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.5, ALogP 4.81, HBA 6, HBD 3, PSA 83.48, QED 0.42
Compound (SMILES): NCC1CN(c2ncnc3[nH]cnc23)CCO1
InChIKey: VNGSDLIBIYNHKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 assessed as CDC25C peptide phosphorylation by DELFIA assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 234.26, ALogP -0.48, HBA 6, HBD 2, PSA 92.95, QED 0.73
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
InChIKey: JCSDHTBTDXUWOM-AEZWHUNNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 746.94, ALogP 5.35, HBA 11, HBD 3, PSA 175.12, QED 0.17
Compound (SMILES): CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]2(C)[C@H]3CC=C4[C@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: NJMVODKHGFCBMG-SHXRZKMESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 718.93, ALogP 5.17, HBA 10, HBD 4, PSA 169.05, QED 0.21
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O
InChIKey: PMRGZMORCRUODW-SCSBYZNTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 568.8, ALogP 6.9, HBA 5, HBD 2, PSA 100.9, QED 0.22
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(=O)O
InChIKey: PKQOURGVZCVPOK-SFHVURJKSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 432.45, ALogP 2.93, HBA 6, HBD 2, PSA 126.15, QED 0.61
Compound (SMILES): O=C1N(CCN2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1
InChIKey: XZXRXUCWJOQZBL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 467.27, ALogP 3.81, HBA 2, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(N)=O)cc1
InChIKey: SSUVWUOZFMGYCN-GFCCVEGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 445.44, ALogP 2.84, HBA 4, HBD 1, PSA 83.71, QED 0.73
Compound (SMILES): CSc1cccc(F)c1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: XLGQDXYCFYUQLL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 392.46, ALogP 4.76, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CCC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: UJJAAJMQANNJBW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.95, ALogP 4.68, HBA 3, HBD 1, PSA 52.65, QED 0.77
Compound (SMILES): Clc1ccccc1C(c1ccccc1Cl)N1[C@H]2CC[C@H]1CC(C1CCCCN1)C2
InChIKey: SKXWCOZMJNQGQP-QHEXFSSWSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]-Tyr14-N/OFQ from human NOP receptor expressed in CHO cells by Topcount microplate scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 429.44, ALogP 6.47, HBA 2, HBD 1, PSA 15.27, QED 0.6
Compound (SMILES): Cc1nc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2[nH]1
InChIKey: GESZKJNRBVKRKT-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 11879 nM (pChEMBL 4.920000076293945)
Descriptors: MW 436.52, ALogP 1.71, HBA 5, HBD 3, PSA 129.51, QED 0.38
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1C(F)(F)F)C1=C(CC(C)(C)CC1=O)N2
InChIKey: NRGNJTGMJOLKSS-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.44, ALogP 6.24, HBA 3, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)C1CCCCO1
InChIKey: AGDFYYUNWFVFFS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 427.93, ALogP 3.81, HBA 4, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCNC(=O)C2)cc1Cl
InChIKey: QIRAVZASNFYVJM-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 534.96, ALogP 3.33, HBA 5, HBD 1, PSA 72.96, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: IJMYVYYYYRIKRS-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.89, ALogP 5.87, HBA 3, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2
InChIKey: HTYYFYGPAMUOGE-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 377.44, ALogP 5.13, HBA 5, HBD 2, PSA 84.27, QED 0.56
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(OC(C)(C)C)cc1Cl
InChIKey: DQDJMXFLLBJPQA-CQSZACIVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.97, ALogP 5.57, HBA 4, HBD 0, PSA 49.85, QED 0.51
Compound (SMILES): Nc1c(C(=O)c2ccccc2)cc[n+]([O-])c1-c1ccccc1Cl
InChIKey: QIKZDCMHJLQSAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 324.77, ALogP 3.45, HBA 3, HBD 1, PSA 70.03, QED 0.46
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)c2ccccc2)ccc1N1CCN(C(=O)c2ccccc2)CC1
InChIKey: GEZBRVSBCUIGJK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 441.58, ALogP 4.87, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CCC(C)Nc1cc(C(=O)O)n[nH]1
InChIKey: JSXSIPPVLDPZIO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 183.21, ALogP 1.32, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): CCCC(C)Nc1cc(C(=O)O)n[nH]1
InChIKey: JATOMRITRJKYLG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 197.24, ALogP 1.71, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: OREFUBXSLGMOSZ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 410.92, ALogP 6.54, HBA 3, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(C)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: BHTKZBRKFXIRTQ-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 413.35, ALogP 7.1, HBA 2, HBD 2, PSA 41.13, QED 0.47
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1ccccc1Cl
InChIKey: DGVRIFKHFJTXAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.75, ALogP 3.73, HBA 3, HBD 1, PSA 70.03, QED 0.44
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)ccc12
InChIKey: KRVMUJILUZQWCW-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@@H]3CCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: MNMRIPXOAVTNOQ-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 408.46, ALogP 1.8, HBA 5, HBD 2, PSA 113.97, QED 0.45
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2F)cc[n+]([O-])c1-c1c(Cl)cccc1Cl
InChIKey: SEVRYPUOXVSTKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 395.19, ALogP 4.39, HBA 3, HBD 1, PSA 70.03, QED 0.41
Compound (SMILES): O=C(O)c1cc(N(Cc2cccs2)Cc2cccs2)[nH]n1
InChIKey: CRPAOVLVWKPDPW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49019
Assay: Agonist activity at GPR109b receptor transfected in CHOK1 cells assessed as inhibition of forskolin-induced cAMP generation by HTRF assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 319.41, ALogP 3.44, HBA 5, HBD 2, PSA 69.22, QED 0.73
Compound (SMILES): Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CC5CC5C4)C3=O)ccc2o1
InChIKey: FIQHROLGLCWVFZ-QLOJAFMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 448.53, ALogP 2.44, HBA 5, HBD 2, PSA 113.97, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1Cl)C1=C(CC3(CCCC3)CC1=O)N2
InChIKey: QWCJEASGZREXEI-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.93, ALogP 6.4, HBA 3, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): CC(C)=CCc1c2c(c(O)c3c1O[C@H](c1ccc(O)cc1)CC3=O)C=CC(C)(C)O2
InChIKey: PDTJZCUQXSFLDW-FQEVSTJZSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins with substrate followed by enzyme addition measured after 15 mins by Dixon plot analysis
Measurement: Ki = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 406.48, ALogP 5.5, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CC(C(N)=O)c1ccccc1Nc1c(Cl)cccc1Cl
InChIKey: RJQUTNJNKSGMHW-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.2, ALogP 4.33, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)sc1ccc(NS(C)(=O)=O)cc12)C(=O)O
InChIKey: KNBKYJWSHYOTTH-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.57, ALogP 2.81, HBA 6, HBD 3, PSA 129.64, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)CC1
InChIKey: KMMZBWKDWPZCOB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 311.35, ALogP 0.56, HBA 5, HBD 1, PSA 73.71, QED 0.71
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1c1cccc(Cl)c1
InChIKey: TZQRQWWAQZCVET-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 341.84, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1ccc2nc(COc3ccc(-c4n[nH]cc4-c4ccncc4)cc3)ccc2c1
InChIKey: VRWJZGHUCOFGPZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): Cn1ncc(-c2ccncc2)c1-c1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: PRWFSBVVFNTTJQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): NCCCOc1ccccc1C(=O)N(Cc1ccc(OCCCN=C(N)N)cc1)c1nc2ccc(Oc3ccc(O)cc3)cc2s1
InChIKey: BLHUKYKUAQAMCB-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 640.77, ALogP 5.41, HBA 9, HBD 4, PSA 171.54, QED 0.07
Compound (SMILES): O=S(=O)(c1c(Cl)nc2sccn12)n1ccc2ncc(N3CCNCC3)cc21
InChIKey: AVOMNNXOQGDQAW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 422.92, ALogP 2.05, HBA 9, HBD 1, PSA 84.53, QED 0.54
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
InChIKey: MCNQPZJFPCWMBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.5, ALogP 4.09, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2=CCCC2)c1
InChIKey: UMLIOQOALRGFRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.52, ALogP 4.54, HBA 4, HBD 1, PSA 54.86, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(Cc5cccc6nonc56)c4c3)cn2)CC1
InChIKey: SKESEUVJTIJZFJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 499.58, ALogP 5.06, HBA 9, HBD 0, PSA 104.1, QED 0.34
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(I)cc3)c2=O)c1
InChIKey: CRXUEUHJLRJWGE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 489.31, ALogP 3.39, HBA 5, HBD 1, PSA 73.22, QED 0.54
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccccc3)c2=O)c1
InChIKey: QHCUAHHQVNFYCR-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.42, ALogP 2.79, HBA 5, HBD 1, PSA 73.22, QED 0.73
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc(C)cc3)c2=O)c1
InChIKey: KLJDBJOGHBERCE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.44, ALogP 3.1, HBA 5, HBD 1, PSA 73.22, QED 0.72
Compound (SMILES): CCNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: YHXTVBRCHGJXPO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 250.32, ALogP 2.29, HBA 4, HBD 1, PSA 50.69, QED 0.9
Compound (SMILES): Cn1c(NCCCN2CCC(CN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: ZPASDZSMHRZWEN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 535.67, ALogP 3.6, HBA 9, HBD 2, PSA 99.81, QED 0.42
Compound (SMILES): CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C
InChIKey: MMKZIPYPZZNRTO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.7, ALogP 3.62, HBA 9, HBD 1, PSA 91.02, QED 0.46
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: VJVSKXBFTMFEML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.42, ALogP 3.47, HBA 4, HBD 1, PSA 64.09, QED 0.85
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: RENOJQSPEKBDDG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 354.45, ALogP 4.04, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: YFWHCAZHAAOGDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 12680 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.41, ALogP 2.66, HBA 4, HBD 1, PSA 71.93, QED 0.69
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)CC2)cc(=O)n(C)c1=O
InChIKey: GGTPJIUWVNXICI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 521.64, ALogP 2.99, HBA 9, HBD 1, PSA 91.02, QED 0.53
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: MUWAJWNBLUDFOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.46, ALogP 3.47, HBA 4, HBD 1, PSA 71.93, QED 0.65
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: XDWOSSGQLPEBJH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.92, ALogP 4.52, HBA 6, HBD 2, PSA 93.09, QED 0.42
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cc3csc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIKey: WNNDWCCTQMTXDK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 468.05, ALogP 2.89, HBA 7, HBD 1, PSA 68.78, QED 0.73
Compound (SMILES): CCCCNC(=O)Oc1ccc(C2=NCCO2)cc1
InChIKey: ORBKZFCLQPOQBA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 262.31, ALogP 2.35, HBA 4, HBD 1, PSA 59.92, QED 0.83
Compound (SMILES): Cn1c(N2CCN(CCN3c4ccccc4Sc4ccc(C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: OYGQVRYZRZJCQY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 493.59, ALogP 2.21, HBA 9, HBD 1, PSA 91.02, QED 0.58
Compound (SMILES): COc1ccc(Cc2cc(C)nn(CC(=O)Nc3ccc(Br)cc3)c2=O)cc1
InChIKey: CMDXHAKUWAHYGG-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 442.31, ALogP 3.55, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): Cn1cc(C=O)cc1CCC(=O)NO
InChIKey: ZYSKNBDBUVLOJJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 52560 nM (pChEMBL 4.28000020980835)
Descriptors: MW 196.21, ALogP 0.28, HBA 4, HBD 2, PSA 71.33, QED 0.41
Compound (SMILES): CN1CCC(N2CCN(C(=O)Cn3cnc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1
InChIKey: TXAAJVJNTQKPMH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 451.98, ALogP 1.48, HBA 8, HBD 1, PSA 86.6, QED 0.74
Compound (SMILES): C=CCn1c2ccccc2c2c3c(c4c5ccccc5n(CC=C)c4c21)C(=O)NC3
InChIKey: PIXYRICHTCBORY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 391.47, ALogP 5.52, HBA 3, HBD 1, PSA 38.96, QED 0.4
Compound (SMILES): O=C(Cn1nnc(NC(=O)c2ccc(Cl)s2)n1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: WDQYHPMZCRLJPH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.88, ALogP 2.57, HBA 9, HBD 2, PSA 123.8, QED 0.44
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: WEFSNJOGTPXLGH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 563.72, ALogP 3.65, HBA 9, HBD 1, PSA 91.02, QED 0.47
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccccc3)cn2)cn1
InChIKey: JDYXUSPYOGWCEU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 360.38, ALogP 3.23, HBA 8, HBD 0, PSA 87.84, QED 0.54
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
InChIKey: BZSUCLDZAQTFQJ-MSOLQXFVSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 397.43, ALogP 2.88, HBA 5, HBD 3, PSA 79.42, QED 0.38
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2C=CCC2)c1
InChIKey: OPPVYMRCOSOQGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.48, ALogP 4.43, HBA 4, HBD 1, PSA 64.09, QED 0.77
Compound (SMILES): CCCCNC(=O)Oc1ccc(C#N)cc1
InChIKey: QALXNZDIGJJXCE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 218.26, ALogP 2.45, HBA 3, HBD 1, PSA 62.12, QED 0.79
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: KHDFCIXDDKWNFL-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 4.64, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CCC2C=CCC2)c1
InChIKey: OHNFSFKNDCPQPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.49, ALogP 3.86, HBA 4, HBD 1, PSA 71.93, QED 0.61
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CC=CC2)c1
InChIKey: JFFJFKUMVMTNHQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 384.55, ALogP 4.78, HBA 4, HBD 1, PSA 54.86, QED 0.58
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: LUZRJRNZXALNLM-JGRZULCMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Mus musculus
UniProt: O08786
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKA in mouse pancreatic membranes
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): CC(C)N(CCCF)CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: XMUIAXAWPMRGSZ-PGMHBOJBSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.84, ALogP 3.18, HBA 6, HBD 1, PSA 71.09, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1)C(C)C)C(N)=O
InChIKey: UODRJRZHXTWMNB-XCYGWCKFSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of human GSTA1-1 expressed in Escherichia coli BL21 (DE3) by 1-chloro-2,4-dinitrobenzene competitive assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1778.06
Compound (SMILES): CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 342.23, ALogP 3.65, HBA 5, HBD 0, PSA 49.17, QED 0.83
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1Cl)n1ccc2ncccc21
InChIKey: IMVFIYWXXPXZHL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 327.19, ALogP 3.58, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2ccnn2)CC1
InChIKey: DIBROLGRIJOMRQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 311.39, ALogP 2.18, HBA 4, HBD 1, PSA 63.05, QED 0.94
Compound (SMILES): CCc1c(Sc2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: WLXIJLBHOZKHSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 330.45, ALogP 3.28, HBA 4, HBD 1, PSA 54.86, QED 0.86
Compound (SMILES): Nc1ccc(-c2nn3c(COc4ccc(Cl)cc4)nnc3s2)cc1
InChIKey: IHXLYYIQXFWVCK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.83, ALogP 3.67, HBA 7, HBD 1, PSA 78.33, QED 0.56
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)OC[C@@]21C
InChIKey: DZIWDYAOHLYJGW-DDEQHYEBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 431.58, ALogP 4.6, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Nc1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIKey: JNKXZHSULQPDEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 273.32, ALogP 1.86, HBA 5, HBD 1, PSA 77.98, QED 0.72
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)n2ccc3ncccc32)c1
InChIKey: BLBFFBZEWZEVDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.39, ALogP 1.68, HBA 6, HBD 0, PSA 86.1, QED 0.73
Compound (SMILES): Cc1ccc2oc(/C(Cl)=N/OCC(O)CN3CCCCC3)nc2c1
InChIKey: SYMUBIYLDHRZBH-SILNSSARSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.83, ALogP 2.9, HBA 6, HBD 1, PSA 71.09, QED 0.64
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(/C(Cl)=N/OCC(O)CN3CCCCC3)nc2c1
InChIKey: ZVEMONMPKSDWSS-FXBPSFAMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 429.93, ALogP 2.39, HBA 8, HBD 1, PSA 105.23, QED 0.51
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nnco2)CC1
InChIKey: QYMLHNYPNZUQCL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.37, ALogP 2.51, HBA 4, HBD 1, PSA 71.26, QED 0.95
Compound (SMILES): S=c1[nH]c(=S)c2c(Cc3nn4c(Cc5ccccc5)nnc4s3)n[nH]c2[nH]1
InChIKey: JRXHBWDCJDGWTA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 412.53, ALogP 3.36, HBA 8, HBD 3, PSA 103.34, QED 0.39
Compound (SMILES): O=C(O)c1cnc2ccn(S(=O)(=O)c3ccccc3[N+](=O)[O-])c2c1
InChIKey: SMMWQABJSRKMNG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 347.31, ALogP 1.88, HBA 7, HBD 1, PSA 132.4, QED 0.56
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccccc3C(F)(F)F)no2)CC1
InChIKey: AEUILRDAXLSTHQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.47, ALogP 5.2, HBA 4, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): Cc1nnc2sc(SCc3ccccc3)nn12
InChIKey: MYTXIMZXJZWJKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.36, ALogP 2.79, HBA 6, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): NNc1nn2c(Cc3ccccc3)nnc2s1
InChIKey: KAWOGBZETGTCPC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 246.3, ALogP 1.06, HBA 7, HBD 2, PSA 81.13, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)NC2(Cc3ccccc3C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
InChIKey: GSKHNAGOYXVNBM-NXBWRCJVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1080.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WWFALQQLKLWVGW-SAXOPPLLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1115.35
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
InChIKey: IBHSCCNXIGAUSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 386.56, ALogP 5.01, HBA 4, HBD 1, PSA 54.86, QED 0.74
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(C#Cc3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: CXFFELALVSSYDD-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 520.03, ALogP 6.12, HBA 4, HBD 1, PSA 58.36, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)c1ccncc1)Cc1ccccc1F
InChIKey: QKKKDPCRINJUFU-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 384.45, ALogP 1.9, HBA 4, HBD 2, PSA 88.32, QED 0.76
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cocn1
InChIKey: IDFBTAAZGBQVFK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 427.44, ALogP 1.76, HBA 8, HBD 2, PSA 113.49, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCCN)n2)cc1
InChIKey: RRTDIXDVGUBULA-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human recombinant P2Y12 receptor expressed in CHO FlpIn cells assessed as reduction n 2-methylthio-ADP mediated inhibition of forskolin-induced cAMP response element-directed luciferase expression by bright-glo assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 340.43, ALogP 1.19, HBA 8, HBD 2, PSA 121.19, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2cnc(N)nc2-c2c[nH]c3ccccc23)cc1
InChIKey: XWNKQLLEHLJVHH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.36, ALogP 2.97, HBA 4, HBD 3, PSA 110.68, QED 0.54
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: KQLPIHFVVIWKMP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.37, ALogP 3.58, HBA 5, HBD 2, PSA 94.03, QED 0.59
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2cncnc2)c2ccccc21
InChIKey: ANVSLTNBCKBMMB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant DYRK1A expressed in Escherichia coli
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 302.34, ALogP 2.67, HBA 6, HBD 1, PSA 82.51, QED 0.62
Compound (SMILES): Cn1cc(-c2nc(N)ncc2-c2ccncc2)c2ccccc21
InChIKey: CMCICLOFEOTOBQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63086
Assay: Inhibition of rat recombinant Erk2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): CCCNc1cc(N2CCOCC2)cc(CCc2nc(C)c(CC)o2)n1
InChIKey: JMIRJFLHXIZAGV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant NPY Y1 receptor expressed in CHO cells assessed as inhibition of [35S]GTPgammaS binding by scintillation counting
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.49, ALogP 3.38, HBA 6, HBD 1, PSA 63.42, QED 0.78
Compound (SMILES): Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIKey: OHHKDUWFPNAEHQ-UHFFFAOYSA-N
Target: Anthrax toxin receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P58335
Assay: Inhibition of AF546-tagged CMG2 R40C mutant binding to AF488-tagged PA E733C mutant incubated for 1 to 3 hrs prior to AF488-tagged PA E733C addition measured after 3 to 4 hrs by FRET assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cccc4ccccc34)ccc12
InChIKey: WQSKWWYKQGVQLB-UHFFFAOYSA-N
Target: DnaC helicase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9AQH7
Assay: Inhibition of Staphylococcus aureus Smith DNA helicase DnaC assessed as strand unwinding after 30 mins by FRET assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 402.45, ALogP 5.16, HBA 4, HBD 1, PSA 76.74, QED 0.45