lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: MZCRQBOVCGGSLE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 439.27, ALogP 4.88, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1
InChIKey: CWVHILKBNYAQET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.43, ALogP 4.68, HBA 6, HBD 2, PSA 89.28, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIKey: UOVSBWXWZCZFCZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 402.45, ALogP 5.24, HBA 6, HBD 2, PSA 89.28, QED 0.46
Compound (SMILES): CCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3o2)cc1
InChIKey: GXPOEXFHJJEOLO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 416.48, ALogP 5.46, HBA 6, HBD 2, PSA 89.28, QED 0.4
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIKey: ZNYMPMILEBRLNS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.37, ALogP 5.02, HBA 7, HBD 2, PSA 98.51, QED 0.43
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(Oc5ccccc5)cc4)nc3c2)ccn1
InChIKey: VYXMPMYLFYWYHS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.47, ALogP 5.91, HBA 7, HBD 2, PSA 98.51, QED 0.32
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3oc(Nc4ccc(N(C)C)cc4)nc3c2)ccn1
InChIKey: MURQPNDHLVKSNR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.44, ALogP 4.18, HBA 7, HBD 2, PSA 92.52, QED 0.5
Compound (SMILES): CCN1CCN(c2ccc(Nc3nc4cc(Oc5ccnc(C(=O)NC)c5)ccc4o3)cc2)CC1
InChIKey: ZWGXLMYFYRQJBC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 472.55, ALogP 4.26, HBA 8, HBD 2, PSA 95.76, QED 0.41
Compound (SMILES): CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3o2)c1
InChIKey: OCLUDSMFDMYTMT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.43, ALogP 4.98, HBA 6, HBD 2, PSA 103.27, QED 0.48
Compound (SMILES): CC(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(=O)NCCN5CCOCC5)c4)ccc3o2)c1
InChIKey: FZNVJIJNWWXKAZ-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 501.59, ALogP 4.94, HBA 8, HBD 2, PSA 101.75, QED 0.33
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4cccc(C(C)(C)C)c4)nc3c2)ccn1
InChIKey: DEMQDHKKFPZYCI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 432.55, ALogP 5.88, HBA 6, HBD 2, PSA 76.14, QED 0.41
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Cl)cc4)nc3c2)ccn1
InChIKey: LIFNMRKOLKQQQM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.89, ALogP 5.24, HBA 6, HBD 2, PSA 76.14, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: ZRRFUDDSSHZCBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.34, ALogP 5.35, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C)cc4)nc3c2)ccn1
InChIKey: OQHDANFEHJZHFU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.47, ALogP 4.9, HBA 6, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): CCCCc1ccc(Nc2nc3cc(Oc4ccnc(C(=O)NC)c4)ccc3s2)cc1
InChIKey: CQOHDVMSNLIHFC-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.55, ALogP 5.93, HBA 6, HBD 2, PSA 76.14, QED 0.36
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(C(C)C)cc4)nc3c2)ccn1
InChIKey: RMQLQVJFCNMQCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.52, ALogP 5.71, HBA 6, HBD 2, PSA 76.14, QED 0.42
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3sc(Nc4ccc(OC(F)(F)F)cc4)nc3c2)ccn1
InChIKey: IVYBKMZAFJOZDR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.44, ALogP 5.49, HBA 7, HBD 2, PSA 85.37, QED 0.4
Compound (SMILES): CC(C)(C)c1cccc(Nc2nc3cc(Oc4ccnc(C(N)=O)c4)ccc3s2)c1
InChIKey: PFBMPRTYJZBTQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 418.52, ALogP 5.62, HBA 6, HBD 2, PSA 90.13, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(Oc2ccc3sc(Nc4ccc(Br)cc4)nc3c2)ccn1
InChIKey: UZONSGZZWFYFQC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V599E mutant assessed as phosphorylation of MEK1/2 by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 554.47, ALogP 5.05, HBA 8, HBD 2, PSA 88.61, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1
InChIKey: JUGWLMZZNPHMLT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 318.31, ALogP 0.48, HBA 7, HBD 1, PSA 138.83, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIKey: MCDXWABKFCECMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.35, ALogP 1.4, HBA 7, HBD 1, PSA 138.83, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: WGWRQZCFJUOFIR-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 494.48, ALogP 2.11, HBA 10, HBD 1, PSA 174.36, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: JMUJIEXVYMRWPU-CSKARUKUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCCCO[N+](=O)[O-])cc2)s1
InChIKey: OCFUQFUKHCFTNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 481.49, ALogP 0.13, HBA 12, HBD 2, PSA 210.78, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: QDSGUMZSKDGHAJ-VZUCSPMQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 657.66, ALogP 1.76, HBA 15, HBD 2, PSA 246.31, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OC(=O)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: USKFDRXEOZVGAS-XYOKQWHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 522.53, ALogP 2.43, HBA 10, HBD 1, PSA 174.36, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCO[N+](=O)[O-])cc1
InChIKey: FXJVYPSCKJAICG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 276.27, ALogP 0.31, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCO[N+](=O)[O-])cc1
InChIKey: ODJCADAZZYXNED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.3, ALogP 0.7, HBA 6, HBD 1, PSA 121.76, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCCCO[N+](=O)[O-])cc1
InChIKey: BSCGCFHOYAYWGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by CO2 hydration assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 304.32, ALogP 1.09, HBA 6, HBD 1, PSA 121.76, QED 0.41
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WEPSKTYXYPARSQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 379.65, ALogP 4.16, HBA 3, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): O=C(Nc1cc(Br)cc2[nH]ccc12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: WNEKYDCEAOGJIR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.7, ALogP 4.09, HBA 3, HBD 3, PSA 91.06, QED 0.59
Compound (SMILES): O=C(Nc1cc(Br)cc2[nH]ncc12)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: YEHXEPPMQOAFQQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.68, ALogP 3.49, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3[nH]ncc23)c1
InChIKey: KFHIDWMOWKGWLD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.26, ALogP 3.14, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3[nH]ncc23)cc1C
InChIKey: SOWKVXMEHQMTBS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.37, ALogP 3.39, HBA 6, HBD 3, PSA 113.18, QED 0.51
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc3nccn23)cc1C
InChIKey: UYTIUCIPEFRDAV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.37, ALogP 3.17, HBA 7, HBD 2, PSA 101.8, QED 0.57
Compound (SMILES): CNC(=O)Nc1cc(Br)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: OKYOPMCSUZGIPB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 506.4, ALogP 2.66, HBA 7, HBD 4, PSA 138.52, QED 0.46
Compound (SMILES): CNC(=O)Nc1cc(SC)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCOC)s2)n1
InChIKey: FMRLGOFZVHBMIH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.6, ALogP 2.62, HBA 8, HBD 4, PSA 138.52, QED 0.43
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc(N)n2)cc1C
InChIKey: MWPULXFKKSXXCB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 449.35, ALogP 2.5, HBA 7, HBD 3, PSA 123.41, QED 0.62
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(Br)cc(NCC(F)(F)F)n2)cc1C
InChIKey: YBESQNWQFZXQMW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 531.38, ALogP 3.89, HBA 7, HBD 3, PSA 109.42, QED 0.48
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(SC)cc(N)n2)cc1C
InChIKey: HAFPBJXRPVPNLP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.55, ALogP 2.45, HBA 8, HBD 3, PSA 123.41, QED 0.59
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(OC)cc(N)n2)cc1C
InChIKey: VENIPLAGGDDZTO-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 400.48, ALogP 1.74, HBA 8, HBD 3, PSA 132.64, QED 0.64
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(N)n2)cc1C
InChIKey: SRMKKUPSFXOFSN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 438.45, ALogP 2.75, HBA 7, HBD 3, PSA 123.41, QED 0.64
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)cc1C
InChIKey: AUTWHHYCTNKYNS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.44, ALogP 2.89, HBA 7, HBD 3, PSA 123.41, QED 0.57
Compound (SMILES): Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: SDPOAFSISKXZLC-XMHGGMMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 564.69, ALogP 6.53, HBA 5, HBD 3, PSA 113.32, QED 0.21
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: DMKXYRKEZCMCCQ-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.49, ALogP 4.51, HBA 3, HBD 1, PSA 62.54, QED 0.54
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: APOZPXDYEILLTC-QGZVFWFLSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CN(C(=O)Cc1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: GQXDJHYRFLVFCI-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 394.45, ALogP 3.42, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1CCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: UCCMVFFQDOSLQJ-DIAVIDTQSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 402.49, ALogP 3.77, HBA 3, HBD 1, PSA 62.54, QED 0.72
Compound (SMILES): CN(C(=O)C1CCCc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: NCHMLYQLIKIWRI-ITUIMRKVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 416.52, ALogP 4.16, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C1Cc2ccccc21)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: DMJXZFVIVSQBHX-QRIPLOBPSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 388.47, ALogP 3.38, HBA 3, HBD 1, PSA 62.54, QED 0.75
Compound (SMILES): CN(C(=O)C1CCCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: YHXZGXZHSNNBPC-OAHLLOKOSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 354.45, ALogP 3.23, HBA 3, HBD 1, PSA 62.54, QED 0.92
Compound (SMILES): C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIKey: OJEQIOOQKHUSKG-MAUKXSAKSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.47, ALogP 3.98, HBA 3, HBD 1, PSA 62.54, QED 0.69
Compound (SMILES): CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: XLTZZWIVALRROO-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 422.5, ALogP 4.16, HBA 3, HBD 1, PSA 62.54, QED 0.67
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QSHHVTJCRQGJFN-GOSISDBHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.48, ALogP 3.91, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: QYRBBRRASAPCLC-LJQANCHMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 434.51, ALogP 4.3, HBA 3, HBD 1, PSA 62.54, QED 0.65
Compound (SMILES): CN(C(=O)C1(c2ccc(F)cc2)CCOCC1)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1
InChIKey: NJERBSIVWAFMTQ-HXUWFJFHSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTH2 receptor expressed in HEK293-EBNA cells assessed as inhibition of forskolin-stimulated intracellular cAMP production by [125I]-cAMP scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.54, ALogP 3.93, HBA 4, HBD 1, PSA 71.77, QED 0.62
Compound (SMILES): CC(C)CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: VSYYVORPLMQOJQ-AWCRTANDSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 530.67, ALogP 4.95, HBA 4, HBD 4, PSA 115.73, QED 0.22
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: XLTCIQSQOMKREC-KBPBESRZSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.46, ALogP 1.5, HBA 6, HBD 4, PSA 141.76, QED 0.44
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(CC(C)C)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: QQXJEPZLFZCIMX-HOTGVXAUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.51, ALogP 2.14, HBA 6, HBD 4, PSA 141.76, QED 0.4
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: NWICWXQFBXWITN-IRXDYDNUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.5, ALogP 2.61, HBA 6, HBD 4, PSA 141.76, QED 0.42
Compound (SMILES): CCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: DQULGQNMFILGNZ-IRXDYDNUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 443.5, ALogP 2.61, HBA 6, HBD 4, PSA 141.76, QED 0.42
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O
InChIKey: TZHXDQZJGFXLTE-IRXDYDNUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.5, ALogP 1.85, HBA 7, HBD 4, PSA 150.99, QED 0.37
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: MYGUKWRMURCQGP-IRXDYDNUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 459.5, ALogP 1.85, HBA 7, HBD 4, PSA 150.99, QED 0.37
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(C)c(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: CIBFTGYIOHUQRG-ROUUACIJSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.53, ALogP 2.15, HBA 7, HBD 4, PSA 150.99, QED 0.36
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2ncc(-c3ccc(Cl)cc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: MHSQCNUPGPCYGY-IRXDYDNUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 493.94, ALogP 2.5, HBA 7, HBD 4, PSA 150.99, QED 0.35
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nnc(-c3ccccc3)o2)C(=O)O)CCCC1)C(=O)O
InChIKey: CPPOMHFNVGKBRD-HOTGVXAUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.49, ALogP 1.24, HBA 8, HBD 4, PSA 163.88, QED 0.36
Compound (SMILES): COCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)no2)C(=O)O)CCCC1)C(=O)O
InChIKey: HTEXPDWHUAHOGC-HOTGVXAUSA-N
Target: Natriuretic peptides A (SINGLE PROTEIN), Homo sapiens
UniProt: P01160
Assay: Inhibition of atrial natriuretic peptide
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 460.49, ALogP 1.24, HBA 8, HBD 4, PSA 163.88, QED 0.36
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)sc1CCO
InChIKey: ASGRHNNULIOUOW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.42, ALogP 2.24, HBA 7, HBD 4, PSA 134.41, QED 0.52
Compound (SMILES): CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)c(F)c(N)n2)cc1C
InChIKey: GNTVDAGUYVYETP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 484.45, ALogP 2.81, HBA 8, HBD 3, PSA 140.48, QED 0.42
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C
InChIKey: KYLSBKSUZYJHCQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 437.47, ALogP 3.48, HBA 6, HBD 2, PSA 97.39, QED 0.72
Compound (SMILES): Cc1cc(C(F)(F)F)cc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)n1
InChIKey: XJLSAOYWVLDVOS-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.44, ALogP 2.82, HBA 6, HBD 3, PSA 108.39, QED 0.69
Compound (SMILES): CC(=O)OCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)cc(C)n2)cc1C
InChIKey: RDPIGKWQPAYCNH-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.48, ALogP 3.39, HBA 7, HBD 2, PSA 114.46, QED 0.63
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2cc(C(F)(F)F)ccn2)cc1C
InChIKey: PWFJIPFWCFTILU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of mouse liver fructose-1,6-bisphosphatase
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.44, ALogP 3.17, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIKey: LCPOJFADYAPLKQ-LFIBNONCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 553.66, ALogP 6.73, HBA 5, HBD 3, PSA 113.57, QED 0.21
Compound (SMILES): O=C(O)COc1ccc([N+](=O)[O-])cc1-c1ccccc1
InChIKey: AWOLOLKCVZPBPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 273.24, ALogP 2.73, HBA 4, HBD 1, PSA 89.67, QED 0.67
Compound (SMILES): Cc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: WMFKXIMPCPHWNK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 242.27, ALogP 3.13, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(Br)cc1-c1ccccc1
InChIKey: PXZGZXHJYIRBHW-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 307.14, ALogP 3.58, HBA 2, HBD 1, PSA 46.53, QED 0.94
Compound (SMILES): O=C(O)COc1ccc(-c2nccs2)cc1-c1ccccc1
InChIKey: HDZASNXPWCPDLU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 311.36, ALogP 3.94, HBA 4, HBD 1, PSA 59.42, QED 0.78
Compound (SMILES): N#Cc1ccc(OCC(=O)O)c(-c2ccccc2)c1
InChIKey: HLHVPJVNRURVNK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 253.26, ALogP 2.69, HBA 3, HBD 1, PSA 70.32, QED 0.91
Compound (SMILES): N#Cc1cccc(-c2cc(Cl)ccc2OCC(=O)O)c1
InChIKey: LKVOYKPVSRJIAP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from CRTh2 receptor by scintillation proximity assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 287.7, ALogP 3.34, HBA 3, HBD 1, PSA 70.32, QED 0.94
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIKey: KDOSMMYSHYZFQE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6XKD3
Assay: Binding affinity to rat CRTh2 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.39, ALogP 3.94, HBA 4, HBD 1, PSA 80.67, QED 0.79
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)n[nH]1.Cl
InChIKey: DXVATYHPJJPMIN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): Cc1cc(Nc2cc(C)c(C#N)c(N[C@@H](C)CCCC(C)(C)O)n2)n[nH]1
InChIKey: XHHRGYCOEVNAKV-ZDUSSCGKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A kinase derived from human Hela cells using kemptide as substrate in presence of [c-32P]ATP
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 356.47, ALogP 3.78, HBA 6, HBD 4, PSA 109.65, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2cccc(CN3CCCC3)c2)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: WNJWWZITNLSOTM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 526.64, ALogP 6.24, HBA 6, HBD 1, PSA 69.03, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cccnc2)CC1c1ccccc1O
InChIKey: QPGIWMWTJYDFOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.68, QED 0.5
Compound (SMILES): NCc1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3c(O)cccc3F)s2)cc1
InChIKey: ZJALCVRKJKBJOP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNCC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: YMQNUCVQENVLKO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 2, PSA 77.82, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CCNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: MQTQMFOWPSPMKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 498.58, ALogP 5.29, HBA 6, HBD 2, PSA 77.82, QED 0.4
Compound (SMILES): O=C(c1ccc(-c2ccc3c(c2)CNC3)s1)N1N=C(c2cccnc2)CC1c1c(O)cccc1F
InChIKey: NTOFFMAVACSJCM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 484.56, ALogP 5.25, HBA 6, HBD 2, PSA 77.82, QED 0.41
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(F)c3)CC2c2ccccc2O)s1
InChIKey: PZBLFAYHKXNIBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 472.55, ALogP 5.11, HBA 6, HBD 2, PSA 91.81, QED 0.42
Compound (SMILES): NCc1ccccc1-c1ccc(C(=O)N2N=C(c3cncc(N)c3)CC2c2ccccc2O)s1
InChIKey: DYCDLRQAFJFZHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 469.57, ALogP 4.55, HBA 7, HBD 3, PSA 117.83, QED 0.4
Compound (SMILES): CC(=O)Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3ccccc3O)C2)c1
InChIKey: CBMCUHUKYJZZJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 483.55, ALogP 4.86, HBA 7, HBD 2, PSA 107.78, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccccn2)s1)N1N=C(c2cncc(CO)c2)CC1c1ccccc1O
InChIKey: WJVURUQSUUCLDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 456.53, ALogP 4.39, HBA 7, HBD 2, PSA 98.91, QED 0.46
Compound (SMILES): Nc1cncc(C2=NN(C(=O)c3ccc(-c4ccccn4)s3)C(c3ccccc3O)C2)c1
InChIKey: UAIBGKHQNYDHJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated pERK phosphorylation in human A375 cells after 3 hrs by whole cell ELISA assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 441.52, ALogP 4.48, HBA 7, HBD 2, PSA 104.7, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1
InChIKey: RINGOEHWKXCHGN-GDNBJRDFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 287.32, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1
InChIKey: SUNXHXDJOIXABJ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant (unknown origin) using L-Ahx-IPTSPITTTYFFFKKK-COOH as substrate in presence of ATP
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 354.36, ALogP 4.18, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1
InChIKey: HIHOEGPXVVKJPP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 355.35, ALogP 3.57, HBA 6, HBD 3, PSA 102.31, QED 0.65
Compound (SMILES): O=C1CCc2ccc(CCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: PPTRNJJUIFECMW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 447.41, ALogP 4.81, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: VULDVDPDFZYFND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.38, ALogP 4.25, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: XBWNTYFNUFPCHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: IXCOCXDWNZNCFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 447.37, ALogP 4.21, HBA 5, HBD 1, PSA 61.46, QED 0.55
Compound (SMILES): O=c1ccc2cnc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1
InChIKey: ONWXXZNGMBXUOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 52.7 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.35, ALogP 3.61, HBA 6, HBD 1, PSA 74.35, QED 0.56
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4Cl)CC3)nc2N1
InChIKey: OCWPTCQPXOGOJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 414.94, ALogP 3.6, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(F)c4Cl)CC3)nc2N1
InChIKey: NAMQSYKUAOZTKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl
InChIKey: INPZJTQIZICEOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: CRHLQSKLPOQEER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 394.52, ALogP 3.26, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1C
InChIKey: NVMHXLWQTVRZFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 408.55, ALogP 3.56, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCCOc2ccc3c(n2)NC(=O)CC3)CC1
InChIKey: GIALFYFYXHAZSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.96, ALogP 3.91, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4F)CC3)nc2N1
InChIKey: NLAPYFUIFIHYFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 432.93, ALogP 3.74, HBA 5, HBD 1, PSA 57.7, QED 0.68
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4Cl)CC3)nc2N1
InChIKey: JMXCICODDRWOSZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4C(F)(F)F)CC3)nc2N1
InChIKey: YFIBOKLKHXZNEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 482.93, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.58
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCC5)CC3)nc2N1
InChIKey: XJZDTABDIWRHTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.56, ALogP 3.44, HBA 5, HBD 1, PSA 57.7, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCC5)CC3)nc2N1
InChIKey: VMYDRWOVWUPFPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.58, ALogP 3.83, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4CCCO5)CC3)nc2N1
InChIKey: ANCFDBAFLRCWEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCC5)CC3)nc2N1
InChIKey: NRFJXDLMBKNOHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 436.56, ALogP 3.27, HBA 6, HBD 1, PSA 66.93, QED 0.67
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5ccccc45)CC3)nc2N1
InChIKey: QGNOXTFZOLDODX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 430.55, ALogP 4.1, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4c(F)ccc5ccccc45)CC3)nc2N1
InChIKey: XTIPDLJJVIOGHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cc(F)cc5ccccc45)CC3)nc2N1
InChIKey: YOBZEYPRYAJSBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(F)c5ccccc45)CC3)nc2N1
InChIKey: SNRFPPXPEBWCDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c(F)cccc45)CC3)nc2N1
InChIKey: PZKFEDNPDKFAPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 448.54, ALogP 4.24, HBA 5, HBD 1, PSA 57.7, QED 0.55