lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCCCC(=O)N1Cc2ccc3c4c(ccc(c24)C1)CN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C3)Cc1ccccc1OC
InChIKey: LLTRKBUBECHOPI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 733.01, ALogP 8.71, HBA 6, HBD 0, PSA 65.56, QED 0.08
Compound (SMILES): CCN(CCCCCCN1CCN(CCCCCCN(CC)Cc2ccccc2OC)C(=O)C1=O)Cc1ccccc1OC
InChIKey: UVLGFHNNOKFLBK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.12
Compound (SMILES): CCN(CCCCCCN1CC(=O)N(CCCCCCN(CC)Cc2ccccc2OC)CC1=O)Cc1ccccc1OC
InChIKey: RCSRPMHQFUUQRZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 608.87, ALogP 5.84, HBA 6, HBD 0, PSA 65.56, QED 0.16
Compound (SMILES): CCN(CCCCCCn1c(=O)c(=O)n(CCCCCCN(CC)Cc2ccccc2OC)c2ccccc21)Cc1ccccc1OC
InChIKey: DKVWATCLAJZDGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 95.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 656.91, ALogP 7.35, HBA 8, HBD 0, PSA 68.94, QED 0.07
Compound (SMILES): CCN(CCCCCCN1CCN(CCCCCCN(CC)Cc2ccccc2OC)C1=O)Cc1ccccc1OC
InChIKey: AHIBLNIHLALZKU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 580.86, ALogP 6.91, HBA 5, HBD 0, PSA 48.49, QED 0.14
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N(CCCCCCN(CC)Cc3ccccc3OC)C4=O)cc2C1=O)Cc1ccccc1OC
InChIKey: BLQXTZGJGNTPNF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 787.01, ALogP 8.73, HBA 8, HBD 0, PSA 99.7, QED 0.05
Compound (SMILES): CCN(CCCCCCn1c(=O)c2cc3c(=O)n(CCCCCCN(CC)Cc4ccccc4OC)c(=O)c3cc2c1=O)Cc1ccccc1OC
InChIKey: ZVPMATGRPXLGBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 710.92, ALogP 6.09, HBA 10, HBD 0, PSA 103.08, QED 0.08
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIKey: LMHQZKRKCUDJFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's assay
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 760.98, ALogP 8.21, HBA 8, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): CCN(CCCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Cc1ccccc1OC
InChIKey: DXPIHMLIHBJICH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 444.58, ALogP 5.53, HBA 4, HBD 0, PSA 49.85, QED 0.29
Compound (SMILES): CC(C)Oc1ncccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: KKAPTAWCJOYXKJ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 458.99, ALogP 4.89, HBA 5, HBD 0, PSA 60.89, QED 0.59
Compound (SMILES): COCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: ZIQBTEHAGKTCCC-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 443.97, ALogP 4.86, HBA 4, HBD 0, PSA 48, QED 0.61
Compound (SMILES): CC(C)Cc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: VNFVOFXOTNLHHE-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 456.03, ALogP 5.91, HBA 3, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): CCc1ccccc1C(=O)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: VOFYNVHKDAYHLU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.97, ALogP 5.27, HBA 3, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2cccc(Cl)c2)=C(C(=O)OCC)C1CC
InChIKey: PMHMDUIXZHKSAC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 377.87, ALogP 4.08, HBA 5, HBD 1, PSA 64.63, QED 0.76
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2cccc(F)c2)=C(C(=O)OCC)C1CC
InChIKey: NGTDOZLLNIHFMV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 361.41, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2ccc(F)cc2)=C(C(=O)OCC)C1CC
InChIKey: OSOLGMXLLGIKGX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 361.41, ALogP 3.57, HBA 5, HBD 1, PSA 64.63, QED 0.79
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): COc1ccc2nc(SCc3ccncc3)[nH]c2c1
InChIKey: ITQRPLZARFVXSU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): COc1ccc2nc(SCc3n[nH]c4ccccc34)[nH]c2c1
InChIKey: JCHABRQKSUKSNP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 310.38, ALogP 3.74, HBA 4, HBD 2, PSA 66.59, QED 0.56
Compound (SMILES): COc1ccc2nc(SCc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: PUXPVEFKOHVJMX-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 348.81, ALogP 4.25, HBA 5, HBD 1, PSA 56.37, QED 0.71
Compound (SMILES): COc1ccc2nc(NC(=O)c3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: SNULLHITMJXQHP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 345.74, ALogP 3.21, HBA 5, HBD 2, PSA 85.47, QED 0.76
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CNCC3CCN(C)CC3)ccc21
InChIKey: KFGIZAHSUMYCAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELPHIA assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 474.61, ALogP 3.63, HBA 7, HBD 2, PSA 95.21, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(C(F)(F)F)c2)nc(-n2nc(C)cc2C)n1
InChIKey: QLYCOMFUURXRFD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.35, ALogP 3.92, HBA 5, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cc(C)cc(C)c2)nc(-n2nc(C)cc2C)n1
InChIKey: MTHGBVNUWKGCGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.41, ALogP 3.52, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2cc(C)ccc2C)nc(-n2nc(C)cc2C)n1
InChIKey: LRMUCWKZKPFGOQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 335.41, ALogP 3.52, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): CC(=O)Nc1cc(-c2cc(O)cc(F)c2)nc(-n2nc(C)cc2C)n1
InChIKey: CRBWMXJQGWUCTP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.35, ALogP 2.75, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CCCNc1nc(NCCc2cccs2)ncc1-c1nnc(C)o1
InChIKey: BTJYTQIHNJHPTQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of GST-tagged FLT3 by ELISA
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 344.44, ALogP 3.37, HBA 8, HBD 2, PSA 88.76, QED 0.65
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: OTAJVFDGTXCABK-IJVOEZGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: YUKUBXGMOKEZEA-AHKBEGBGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 533.97, ALogP 5.31, HBA 5, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CCc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: UJLMQXCHEFKSJH-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 562.02, ALogP 5.87, HBA 5, HBD 1, PSA 80.12, QED 0.3
Compound (SMILES): CC(C)c1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: KYNZGJNIXCWCBJ-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 576.05, ALogP 6.43, HBA 5, HBD 1, PSA 80.12, QED 0.27
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3ccc(-c4ccccc4)n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: AEJPHORFZAPBNS-AYYDQZPKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 610.06, ALogP 6.97, HBA 5, HBD 1, PSA 80.12, QED 0.21
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)n1.Cl
InChIKey: WNTVZLBQYPJURJ-JVKBBZCWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 562.02, ALogP 5.92, HBA 5, HBD 1, PSA 80.12, QED 0.31
Compound (SMILES): Cc1ccnn1-c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1.Cl
InChIKey: JICPZBJXXZNXGG-IJVOEZGUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 547.99, ALogP 5.61, HBA 5, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)c(Cl)c1
InChIKey: JTYIQHHPZAEALN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1Cl)Oc1ccc(Cl)cc1
InChIKey: AZFQYEHZWAXCFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 311.16, ALogP 4.07, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): O=C(O)C(Cc1ccccc1Br)Oc1ccc(Cl)cc1
InChIKey: IXVYTFQVYOWLNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 355.62, ALogP 4.18, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): Cc1ccccc1CC(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: RLGCYOMFVAOEET-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 8540 nM (pChEMBL 5.070000171661377)
Descriptors: MW 290.75, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1ccccc1CC(Oc1ccc(Cl)cc1)C(=O)O
InChIKey: FHEAQCKFXSAESZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 318.8, ALogP 4.37, HBA 2, HBD 1, PSA 46.53, QED 0.82
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(F)(F)F)c4)n3n2)cc(OC)c1OC
InChIKey: FGUYNCHKIOFPMS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.43, ALogP 4.89, HBA 8, HBD 1, PSA 82.8, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccc(C(F)(F)F)cc4)n3n2)cc(OC)c1OC
InChIKey: QHXLBAFASGNOGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 459.43, ALogP 4.89, HBA 8, HBD 1, PSA 82.8, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(=O)c5ccccc5)c4)n3n2)cc(OC)c1OC
InChIKey: WCWSPMSEMFFBKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 495.54, ALogP 5.1, HBA 9, HBD 1, PSA 99.87, QED 0.3
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4cccc(Oc5ccccc5)c4)n3n2)cc(OC)c1OC
InChIKey: UYDANWBUSABCEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 483.53, ALogP 5.66, HBA 9, HBD 1, PSA 92.03, QED 0.3
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCN1CCCCC1
InChIKey: HGSBSXZGQZUQQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.59, ALogP 5.22, HBA 8, HBD 2, PSA 100.09, QED 0.41
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
InChIKey: HMGYAOFKBQVVQM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.63, ALogP 4.37, HBA 9, HBD 2, PSA 103.33, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BECGQBDLADDXNK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 81.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.59, ALogP 4.45, HBA 9, HBD 2, PSA 109.32, QED 0.38
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCNCC1
InChIKey: VZAJNVMXTHGMNC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 473.61, ALogP 4.02, HBA 9, HBD 3, PSA 112.12, QED 0.35
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Br)cc4)n(C)c3c2)ccn1
InChIKey: BFWPDYZEIUKMJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 452.31, ALogP 4.63, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4)nc3c2)ccn1
InChIKey: LJXIZYBXHYANCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.39, ALogP 3.85, HBA 5, HBD 3, PSA 91.93, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4Br)nc3c2)ccn1
InChIKey: RXFZPPOKHYOTGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(Br)c4)nc3c2)ccn1
InChIKey: KRBHCVMERVJTBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: WBVZKEJQMRQWKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 2.5, HBA 5, HBD 3, PSA 83.28, QED 0.74
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CFQUBQIUHFUYLY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.55, ALogP 4.16, HBA 5, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CHKGICCHQYDKNR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from rat synaptosomal NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: VXBRIAOTINONRK-FZMZJTMJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 264.39, ALogP 2, HBA 3, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2cccs2)C[C@H]1CN)C1CC1
InChIKey: OZOIMHBDGJFSOJ-NHYWBVRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): O=C(c1cncc2ccccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: DEVBBISJUZSUQK-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.97, ALogP 5.26, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): O=C(c1cccc2cnccc12)N(CCc1ccc(Cl)cc1)C1CCC2(CC1)OCCO2
InChIKey: RGJDKQYZMPZKCU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.97, ALogP 5.26, HBA 4, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccccc1Cl)C1CCC2(CC1)OCCO2
InChIKey: JPDLNRNPIGJAOY-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.01, ALogP 5.93, HBA 4, HBD 0, PSA 38.77, QED 0.48
Compound (SMILES): CC(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIKey: FPSHHIPLSDPHHZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 470.03, ALogP 6.49, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): CCOC(=O)C1=C(c2cccc(F)c2)NC(C)=C(C(=O)SCC)C1CC
InChIKey: BHJBDDXQVYTZAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 377.48, ALogP 4.28, HBA 5, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)C1CC
InChIKey: XJOVYQMBZRDWAX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by microplate liquid scintillation counter
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.48, ALogP 4.28, HBA 5, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccc2nc(NCc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: KSNHCWSTMZZPQQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.76, ALogP 3.57, HBA 5, HBD 2, PSA 68.4, QED 0.76
Compound (SMILES): COc1ccc2nc(COc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: KSUFSTNNCAPUMT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 332.74, ALogP 3.53, HBA 5, HBD 1, PSA 65.6, QED 0.79
Compound (SMILES): COc1ccc2nc(CCc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: XQSPJBNOQWTWFM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 330.77, ALogP 3.74, HBA 4, HBD 1, PSA 56.37, QED 0.79
Compound (SMILES): COc1ccc2nc(/C=C/c3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: OTMLYLKCAMWEQZ-GORDUTHDSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 328.75, ALogP 4.12, HBA 4, HBD 1, PSA 56.37, QED 0.79
Compound (SMILES): COc1ccc2nc(C(C)Cc3cc4c(cc3Cl)OCO4)[nH]c2c1
InChIKey: VACYETCMLUVLRU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 344.8, ALogP 4.3, HBA 4, HBD 1, PSA 56.37, QED 0.77
Compound (SMILES): COc1ccc2nc(CCc3cc4c(cc3Cl)OCO4)oc2c1
InChIKey: VOLHEWNUKJNJPG-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at recombinant BRS-3 receptor expressed in baculovirus-transduced HEK293 cells assessed as intracellular calcium mobilization by FLIPR assay
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 331.75, ALogP 4, HBA 5, HBD 0, PSA 53.72, QED 0.72
Compound (SMILES): CC1(NC(=O)C[C@H](N)Cc2ccccc2F)CCN(Cc2ccccc2)CC1
InChIKey: NQDSLOSRTVONEH-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 383.51, ALogP 3.26, HBA 3, HBD 2, PSA 58.36, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F
InChIKey: PKJYLMFSXBBDNQ-RUZDIDTESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.58, ALogP 4.39, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)NC1(Cc2ccccc2)CCN(Cc2ccccc2)CC1)Cc1ccccc1F
InChIKey: NTDATDSIMCFNCT-AREMUKBSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 459.61, ALogP 4.48, HBA 3, HBD 2, PSA 58.36, QED 0.5
Compound (SMILES): CN1CCC(NC(=O)C[C@H](N)Cc2ccccc2F)(c2ccccc2)CC1
InChIKey: DEZTZZCXVQYIRV-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Caco-2 cells-derived DPP4
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 369.48, ALogP 2.82, HBA 3, HBD 2, PSA 58.36, QED 0.82
Compound (SMILES): Clc1cc(NCc2ccccc2)n2nccc2n1
InChIKey: IFDHYEGUTZWRTK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 258.71, ALogP 2.99, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): Clc1cc(NCc2ccccc2Cl)n2nccc2n1
InChIKey: XYYUZFQFPKEYNV-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 293.16, ALogP 3.65, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): Cc1ccccc1CNc1cc(Cl)nc2ccnn12
InChIKey: XZDVHGFHMIHHNB-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 272.74, ALogP 3.3, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): FC(F)(F)c1ccccc1CNc1cc(Cl)nc2ccnn12
InChIKey: GATBTOSDHLYPBQ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.71, ALogP 4.01, HBA 4, HBD 1, PSA 42.22, QED 0.74
Compound (SMILES): COc1ccccc1CNc1cc(Cl)nc2ccnn12
InChIKey: QHRAEVKEZZEIFJ-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.74, ALogP 3, HBA 5, HBD 1, PSA 51.45, QED 0.75
Compound (SMILES): FC(F)(F)Oc1ccccc1CNc1cc(Cl)nc2ccnn12
InChIKey: ZQPVSDKTTNKMQX-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.71, ALogP 3.89, HBA 5, HBD 1, PSA 51.45, QED 0.73
Compound (SMILES): Clc1cccc(CNc2cc(Cl)nc3ccnn23)c1
InChIKey: DSNZCUDNWQGHLN-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 293.16, ALogP 3.65, HBA 4, HBD 1, PSA 42.22, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cc(F)cc(F)c2)nc(-n2nc(C)cc2C)n1
InChIKey: DTINJFMWAIYFRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.34, ALogP 3.18, HBA 5, HBD 1, PSA 72.7, QED 0.79
Compound (SMILES): COc1c(F)cccc1-c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: TWKAKKMODJNAHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: RBRREHKGVIAYOX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.36, ALogP 2.61, HBA 6, HBD 2, PSA 92.93, QED 0.77
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OCCN(C)C)c2)nc(-n2nc(C)cc2C)n1
InChIKey: QDJLUTOVYOOCPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 394.48, ALogP 2.84, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(OC3CCN(C)C3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: KWXCLKIPZNZLAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Activity at adenosine A2A receptor in rat PC12 cells assessed as intracellular cAMP accumulation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 406.49, ALogP 2.99, HBA 7, HBD 1, PSA 85.17, QED 0.7
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cc4ccccc4n3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: ANHXYECCKPTHFF-ZVOSEVRTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.03, ALogP 6.46, HBA 5, HBD 1, PSA 80.12, QED 0.24
Compound (SMILES): Cl.O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F)NCc1ccccn1
InChIKey: SBNFEEFGDDQSHT-XWASNXTISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 537.01, ALogP 5.72, HBA 4, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): CC1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.Cl
InChIKey: GUOBCEAMTBVMIY-JVKBBZCWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.04, ALogP 5.97, HBA 4, HBD 1, PSA 65.54, QED 0.4
Compound (SMILES): CC1CCCN1c1ccc(C(=O)N2CCC(F)(F)/C(=C\C(=O)NCc3ccccn3)c3ccccc32)c(Cl)c1.Cl
InChIKey: XXBDZWDYVWYXDY-OYEQKBROSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]vasopressin from human vasopressin V2 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.04, ALogP 6.11, HBA 4, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): O=C(O)C(Cc1ccccc1C(F)(F)F)Oc1ccc(Cl)cc1
InChIKey: OKBASBXKPLMJNO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 344.72, ALogP 4.43, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=C(O)C(Cc1ccccc1Oc1ccccc1)Oc1ccc(Cl)cc1
InChIKey: SJOZBLXFYQACDD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha ligand binding domain expressed in human HepG2 cells co-transfected with Gal4 by luciferase reporter gene assay
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): COc1cc(Nc2ncc3c(C)nc(-c4ccc(F)cc4)n3n2)cc(OC)c1OC
InChIKey: IVWUBHFTLDRTBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus infected Trichoplusia ni cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.42, ALogP 4.01, HBA 8, HBD 1, PSA 82.8, QED 0.52
Compound (SMILES): CO[C@H]1O[C@H](/C=C/P(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+].[Na+]
InChIKey: VFWYEPQEPXMHEC-UMWXGPIZSA-L
Target: Cation-dependent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P20645
Assay: Binding affinity to CI-M6PR
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 270.17, ALogP -1.87, HBA 6, HBD 5, PSA 136.68, QED 0.38
Compound (SMILES): CO[C@H]1O[C@H](/C=C/S(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O.[Na+]
InChIKey: OJEHUYSULVZBPP-CORKKVFBSA-M
Target: Cation-dependent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P20645
Assay: Binding affinity to CI-M6PR
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 270.26, ALogP -2.16, HBA 7, HBD 4, PSA 133.52, QED 0.43
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CCC(C)CC1
InChIKey: SYVHODALBSZOKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 486.65, ALogP 5.85, HBA 8, HBD 2, PSA 100.09, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)NC(C)C1
InChIKey: PCCKFKMSYUVHFC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.66, ALogP 4.8, HBA 9, HBD 3, PSA 112.12, QED 0.31
Compound (SMILES): CCN(CC)CCCOc1cc2ncc(C#N)c(Nc3ccc4nc(N)sc4c3)c2cc1C
InChIKey: XHKQTMJTEIJFAR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 460.61, ALogP 5.46, HBA 8, HBD 2, PSA 100.09, QED 0.32
Compound (SMILES): Cc1cc2c(Nc3ccc4nc(N)sc4c3)c(C#N)cnc2cc1OCCCN1CC(C)CC(C)C1
InChIKey: HSAXWQYNUDKUQV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 500.67, ALogP 6.1, HBA 8, HBD 2, PSA 100.09, QED 0.3
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: PMAGHRSQJVNSPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 438.29, ALogP 4.62, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccccc4C(F)(F)F)nc3c2)ccn1
InChIKey: DRPGFJBVBAHNNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4cccc(C(F)(F)F)c4)nc3c2)ccn1
InChIKey: ANGSQGHXKXNCNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3[nH]c(Nc4ccc(C(F)(F)F)cc4)nc3c2)ccn1
InChIKey: LZVVSWVIESQYLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RafV600E mutant by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.39, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): Nc1ccc(-c2ccsc2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: TUVQBCVIGSAMTQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 expressed in mammalian cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cn1cc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)cn1
InChIKey: XVCHNZHSYGQSJT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.54, ALogP 2.9, HBA 7, HBD 3, PSA 101.1, QED 0.55
Compound (SMILES): Nc1ccc(-c2cc[nH]n2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: QTGKKPFIZBGFGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 417.52, ALogP 2.89, HBA 6, HBD 4, PSA 111.96, QED 0.49
Compound (SMILES): Cn1cnc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)c1
InChIKey: QNKFAFLRGQUIPR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 431.54, ALogP 2.9, HBA 7, HBD 3, PSA 101.1, QED 0.55
Compound (SMILES): C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: JOHKRZVJVWMMNT-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 333.48, ALogP 2.64, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DDNDQTODRFYZEU-WFASDCNBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of Levo[ring-2,5,6-3H]norepinephrine from human cloned NET expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): O=C(c1csc2ccccc12)N(CCc1ccccn1)C1CCC2(CC1)OCCO2
InChIKey: KGXIRYLCSRTUEO-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.55, ALogP 4.67, HBA 5, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): O=C(c1csc2ccccc12)N(Cc1ccccc1)C1CCC2(CC1)OCCO2
InChIKey: UGAGGRBTZIFCOZ-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.54, ALogP 5.23, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CC(C)(CN(C(=O)c1csc2ccccc12)C1CCC2(CC1)OCCO2)c1ccc(Cl)cc1
InChIKey: QOZBJOZYLSHBRL-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]r-hC5a from C5a receptor in cAMP differentiated human U937 cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 484.06, ALogP 6.66, HBA 4, HBD 0, PSA 38.77, QED 0.41