lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1S2
InChIKey: IOQGJGXQSJIUOX-UWIFGHOZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-VNTKDNAESA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: POLHGSULGVCVRH-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 607.67, ALogP 5.78, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(C#N)cc1
InChIKey: WWESSKDHVYOOLA-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 614.69, ALogP 5.51, HBA 6, HBD 3, PSA 120.32, QED 0.29
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: DOOVVKGISQQLQL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 609.64, ALogP 4.63, HBA 6, HBD 3, PSA 105.76, QED 0.2
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: UAXUURASZQTGIL-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 607.67, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.25
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CNC3CCC3)ccc21
InChIKey: NSDUYSBJPXNBES-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 605.65, ALogP 5.54, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: RWSNBZPLWHLFHV-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 605.65, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCCC3)ccc21
InChIKey: DRRWMFNQXRLTHS-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 619.68, ALogP 5.88, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: MJPJNZZHHPZRMW-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 571.74, ALogP 5.78, HBA 5, HBD 3, PSA 96.53, QED 0.24
Compound (SMILES): COCCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: QVLNHQZPFVQQAJ-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 610.54, ALogP 4.92, HBA 6, HBD 3, PSA 105.76, QED 0.25
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1O2
InChIKey: PFFMWFZKIJIGTL-WCRCJTMVSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1O2
InChIKey: PFFMWFZKIJIGTL-NCWAPJAISA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 313.18, ALogP 3.87, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-HNXNIXLTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN(C)Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: JZDWFVSJVHLGNS-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 543.69, ALogP 4.95, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human opioid gamma receptor expressed in CHO cells
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human opioid gamma receptor expressed in CHO cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): N=C(NCCC[C@H](N)CN(N)CCN)N[N+](=O)[O-]
InChIKey: ODAAZRWLWWTAJR-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 262.32, ALogP -2.47, HBA 7, HBD 6, PSA 172.35, QED 0.07
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)N(O)[C@H]1CN[C@H](C(N)=O)C1)N[N+](=O)[O-]
InChIKey: CTHMJCQUZVLLJU-CSMHCCOUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.35, ALogP -3.17, HBA 8, HBD 7, PSA 212.73, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1Cc2cccc(c2)C[C@H](NC(C)=O)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N1
InChIKey: MEJRAHCJERXHEQ-FHWLQOOXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 476.53, ALogP -0.11, HBA 7, HBD 5, PSA 162.93, QED 0.15
Compound (SMILES): O=C(O)CN1CCN(CCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: LPTQLPVGJXPHOP-WUCGYPQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NTI from delta opioid receptor in CD1 mouse brain membranes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 786.93, ALogP 1.52, HBA 12, HBD 5, PSA 182.72, QED 0.19
Compound (SMILES): O=C(O)CN1CCN(CCCCCn2c3c(c4ccccc42)C[C@@]2(O)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@@H]3O6)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIKey: PIRQXHBJZXLQDF-WRMSQNFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NTI from delta opioid receptor in CD1 mouse brain membranes
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 829.01, ALogP 2.69, HBA 12, HBD 5, PSA 182.72, QED 0.15
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H](C)NC(C)=O
InChIKey: LETLAGOKNKFHBP-SNRMKQJTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 478.55, ALogP 0.35, HBA 7, HBD 5, PSA 162.93, QED 0.11
Compound (SMILES): COC(=O)C(Cc1cccc(C[C@H](NC(C)=O)C(=O)O)c1)NC(=O)[C@@H](N)CCCCCC(=O)NO
InChIKey: FPRGWMQQGYPUDP-ADUPEVMXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.55, ALogP -0.2, HBA 8, HBD 6, PSA 197.15, QED 0.08
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): O=C1CCc2ccccc2N1
InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK p38alpha
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 147.18, ALogP 1.57, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): N#CCC(=O)c1cccc(Cl)c1
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 179.61, ALogP 2.44, HBA 2, HBD 0, PSA 40.86, QED 0.65
Compound (SMILES): N#CCC(=O)c1cccc(C(=O)c2ccccc2)c1
InChIKey: PJRARCXCWZKMBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 249.27, ALogP 3.01, HBA 3, HBD 0, PSA 57.93, QED 0.78
Compound (SMILES): N#CCC(=O)c1cccc(-c2ccccc2)c1
InChIKey: HECSGVSUFFZFSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 33400 nM (pChEMBL 4.480000019073486)
Descriptors: MW 221.26, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.74
Compound (SMILES): N#CCC(=O)Cc1cccc(I)c1
InChIKey: KLMBVFZRVZAWFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 285.08, ALogP 2.32, HBA 2, HBD 0, PSA 40.86, QED 0.8
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as nitric oxide production by hemoglobin capture assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CN(O)CCN)N[N+](=O)[O-]
InChIKey: HUOGRSGQHCPAGO-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant inducible NOS by hemoglobin capture assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP -1.95, HBA 7, HBD 6, PSA 166.56, QED 0.09
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIKey: WOIWMJZWHCQKEE-BJMVGYQFSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1OC
InChIKey: OLGLRGBQAWHJNG-YCRREMRBSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.76, ALogP 4.25, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: XSDAXWRCPTYNOD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA in human wound fluid
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.83, ALogP 0.93, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(N)(=O)=O)cc12
InChIKey: NRVVFOKWKSWIIV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 265.3, ALogP -0.21, HBA 4, HBD 3, PSA 137.45, QED 0.51
Compound (SMILES): NC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIKey: NNEJXIJKGKRBBF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.4, ALogP 1.94, HBA 4, HBD 3, PSA 123.46, QED 0.49
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(N)(=O)=O)cc12
InChIKey: FXVHAOFNNRNCRJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 299.74, ALogP 0.44, HBA 4, HBD 3, PSA 137.45, QED 0.55
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3CCCC3)cc12
InChIKey: QABOEPAYXSLSDJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 367.86, ALogP 2.01, HBA 4, HBD 3, PSA 123.46, QED 0.56
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCC3)cc12
InChIKey: DEPFCMSTRPLWNG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 397.84, ALogP 1.08, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: LHTGLTHSUUMJCE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 353.84, ALogP 1.58, HBA 4, HBD 2, PSA 114.67, QED 0.64
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: WHNODKWPFVCUOC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 369.83, ALogP 0.81, HBA 5, HBD 2, PSA 123.9, QED 0.61
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CC1
InChIKey: LBCZLHDJYLATSU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.88, ALogP 0.73, HBA 5, HBD 2, PSA 117.91, QED 0.6
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCC3)cc12
InChIKey: FKLXTEJVWZKEGC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 411.87, ALogP 1.47, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: WINDOIBEGFZUKU-DVERMALCSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 receptor expressed in human KAN-TS cells by [35S]GTP-gamma-S incorporation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1737.01
Compound (SMILES): CSc1ncccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O
InChIKey: MMMBXVPGDXDBMG-BCMFHJDGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2 by [35S]GTPgammaS cAMP accumulation assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1783.1
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1
InChIKey: ABGIIXRNMHUKII-DHZHZOJOSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 242.71, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(Cl)cc1
InChIKey: HIINIOLNGCQCSM-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 242.71, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc12
InChIKey: SRDUSZRNFSZLPK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)Nc3cccc(C(=O)O)c3)cc12
InChIKey: OGVTZTLGWGTMLF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 419.85, ALogP 2.29, HBA 5, HBD 4, PSA 160.76, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1
InChIKey: JBXAGWCLKWPVFB-XCVCLJGOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate incubated for 20 min by spectrophotometric assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 287.7, ALogP 4.14, HBA 3, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCC(=O)O)cc12
InChIKey: NDLXLLJSLDEOHD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 357.78, ALogP 0.16, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NCCC(=O)O)cc12
InChIKey: FABBVURNVFOHRS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 371.81, ALogP 0.55, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCCCC3)cc12
InChIKey: WGQAIRAOZLFUSH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.9, ALogP 1.86, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: AGWMBDOBHRQXEM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(CC(=O)O)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YSILPIWCDPHDRP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 371.81, ALogP 0.5, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)O)CCOCC3)cc12
InChIKey: ZHHDLYHTFLCWAS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 427.87, ALogP 0.71, HBA 6, HBD 4, PSA 169.99, QED 0.4
Compound (SMILES): CN1CCC(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)(C(=O)O)CC1
InChIKey: FZTVROFZUALKQE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.91, ALogP 0.62, HBA 6, HBD 4, PSA 164, QED 0.39
Compound (SMILES): NC(=O)c1scnc1-c1ccc(Cl)c(Br)c1
InChIKey: YJJVDVFDIZFCIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 87500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 317.59, ALogP 3.32, HBA 3, HBD 1, PSA 55.98, QED 0.92
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: PDKPRWFMRVBCOB-JLHYYAGUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase in rat RBL1 cells
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 251.33, ALogP 3.65, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)c3ccccc3)cc12
InChIKey: BPIQTAJUHXPPEI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 433.88, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.4
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)Cc3ccccc3)cc12
InChIKey: ISCSYIIAJTXZIG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 447.9, ALogP 2.07, HBA 5, HBD 3, PSA 151.97, QED 0.37
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CC(C(=O)O)C3)cc12
InChIKey: VRZHMXKNAYJAJH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 383.82, ALogP 0.5, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-GFCCVEGCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(=O)c1scnc1-c1cccc(C(=O)c2ccccc2)c1
InChIKey: WHIUTTDGNRPWQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 308.36, ALogP 3.14, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)O)CC3CCCC3)cc12
InChIKey: ZXCUCSAPANYTAE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.93, ALogP 2.06, HBA 5, HBD 3, PSA 151.97, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: WCTDCNDFJVKKHF-ZCFIWIBFSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.81, ALogP 0.54, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc12
InChIKey: MWEYSFQTTAFUFL-LBPRGKRZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.84, ALogP 1.03, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC[C@@H]3C(=O)O)cc12
InChIKey: SFSCYVUZGPRXIE-CYBMUJFWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.87, ALogP 1.42, HBA 5, HBD 3, PSA 151.97, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc(Cl)cc1
InChIKey: JQKBSQAFXLEIII-XCVCLJGOSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: KGKFNDADSPFRCJ-NYYWCZLTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 272.73, ALogP 4.24, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: WCTDCNDFJVKKHF-LURJTMIESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.81, ALogP 0.54, HBA 5, HBD 4, PSA 160.76, QED 0.44
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-GFCCVEGCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3CO)cc12
InChIKey: OQMRNIRRUCXMGT-SECBINFHSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.86, ALogP 0.94, HBA 5, HBD 3, PSA 134.9, QED 0.53
Compound (SMILES): NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: NMLXXSFWQSUYTC-GFCCVEGCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.86, ALogP 0.43, HBA 5, HBD 3, PSA 157.76, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1
InChIKey: FAPSQWJZKAIXNZ-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in baculovirus-infected BTI insect cells assessed as H2O2 production by resorufin dye based fluorimetric method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 256.73, ALogP 4.54, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: SGNWRRWWDNCCEY-LBPRGKRZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 399.86, ALogP 1.18, HBA 5, HBD 4, PSA 160.76, QED 0.42
Compound (SMILES): CN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: ZPBIXIDNXPSVEP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 425.9, ALogP 1.81, HBA 5, HBD 3, PSA 151.97, QED 0.49
Compound (SMILES): CN(C)CCN(C1(C(=O)O)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: LIPQMUVUZWSFOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 482.99, ALogP 1.74, HBA 6, HBD 3, PSA 155.21, QED 0.38
Compound (SMILES): CC(C)(C)[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O
InChIKey: ORKRWULAVSUPRP-LBPRGKRZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 413.89, ALogP 1.57, HBA 5, HBD 4, PSA 160.76, QED 0.43
Compound (SMILES): CCOC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIKey: ZLWOYEWRYSUZPY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 439.93, ALogP 1.95, HBA 6, HBD 3, PSA 149.76, QED 0.35
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12
InChIKey: NLAQBJIOBYDJOU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 397.89, ALogP 1.38, HBA 5, HBD 4, PSA 143.69, QED 0.44
Compound (SMILES): CN(C)CCNC(=O)C1(NS(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CCCC1
InChIKey: LDQBNBQEPZPATR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.01, ALogP 1.06, HBA 6, HBD 4, PSA 155.8, QED 0.32
Compound (SMILES): NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(C(=O)NCCO)CCCC3)cc12
InChIKey: GMVXGQPTGWRASV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 454.94, ALogP 0.49, HBA 6, HBD 5, PSA 172.79, QED 0.3
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2)c1O
InChIKey: UIZYRMBJSZYZAK-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YQUVIYVFJDEFDB-LBPRGKRZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 461.93, ALogP 2.46, HBA 5, HBD 3, PSA 151.97, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)Oc1cccc(C(=O)CC#N)c1
InChIKey: QAKLCHHPNCSIJW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 297.25, ALogP 3.34, HBA 6, HBD 0, PSA 85.62, QED 0.54
Compound (SMILES): NC(=O)CC(=O)c1cccc(I)c1
InChIKey: CTDOPNUHSGASBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 289.07, ALogP 1.35, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1O
InChIKey: IATZESCYNFYSEI-KRXBUXKQSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): NC(=O)c1[nH]cnc1-c1cccc(Cl)c1
InChIKey: RFPHXAXVSFQOHJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 79800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): NC(=O)c1[nH]cnc1-c1ccc(Cl)c(Br)c1
InChIKey: IRCCCXMUSJGSMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA polymerase activity of HIV1 reverse transcriptase
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 300.54, ALogP 2.59, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C(C)=O)cc1C
InChIKey: CQBYFIKAPGAYHV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 381.52, ALogP 4.49, HBA 6, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
InChIKey: UZCPXQNAFYGUOP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): CSC1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
InChIKey: AHJZJKHBHBHIPP-DKBMREHESA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 598.41, ALogP -3.29, HBA 15, HBD 9, PSA 274.47, QED 0.11
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NCCN2c1ccc(OC)cc1C
InChIKey: AKCRCXMZFCNHMM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 368.53, ALogP 4.9, HBA 5, HBD 1, PSA 40.63, QED 0.75
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(OC)cc1C
InChIKey: GBZINFFYVNYYJL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.5, ALogP 3.82, HBA 6, HBD 1, PSA 70.59, QED 0.78
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=S)[nH]1
InChIKey: FWVUCDCDTDREPN-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 582.37, ALogP -3.42, HBA 16, HBD 9, PSA 279.92, QED 0.1
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(OC)cc1C
InChIKey: HEEPFVNZZABBFA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 369.51, ALogP 4.29, HBA 6, HBD 1, PSA 53.52, QED 0.79
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SOMCFWHTBVRVAF-DHGVFLFYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 566.3, ALogP -5.41, HBA 16, HBD 10, PSA 307.99, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in COS7 cells assessed as stimulation of PLC
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O]
InChIKey: QZOKPZADMFTRFL-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 427.48, ALogP 3.85, HBA 5, HBD 3, PSA 122.91, QED 0.62
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-ABVWGUQPSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: HDYANYHVCAPMJV-LXQIFKJMSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 580.29, ALogP -4.7, HBA 16, HBD 9, PSA 314.06, QED 0.12
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@]3(O)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HIDNNWOFQMQOHD-HWEKWTFHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.12
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1NCCN2c1ccc(OC)nc1OC
InChIKey: ZJEDWKRGKJFPCF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.51, ALogP 3.99, HBA 7, HBD 1, PSA 62.75, QED 0.74
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NC(=O)CN2c1ccc(OC)nc1OC
InChIKey: HRRHPMFZXSSDQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 400.48, ALogP 2.91, HBA 8, HBD 1, PSA 92.71, QED 0.72
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-NYYOCOOHSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(OC)nc1OC
InChIKey: OKRBKOWKTDTHMA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 386.5, ALogP 3.39, HBA 8, HBD 1, PSA 75.64, QED 0.74
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c1NC(=O)CN2c1cc(OC)c(OC)cc1C
InChIKey: USWMKGDQSNWJEC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 428.53, ALogP 3.67, HBA 7, HBD 1, PSA 76.16, QED 0.65
Compound (SMILES): O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=S)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: PIVUDWGDQYQGRN-LXQIFKJMSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 expressed in COS7 cells assessed as stimulation of PLC-mediated [3H]inositol hydrolysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 596.35, ALogP -3.33, HBA 16, HBD 9, PSA 296.99, QED 0.1
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c1NCCN2c1cc(OC)c(OC)cc1C
InChIKey: AFUAFKJTBVGMRP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.55, ALogP 4.14, HBA 7, HBD 1, PSA 59.09, QED 0.66
Compound (SMILES): CCCN(CCOC)c1nc(C)nc2c1NC(=O)CN2c1cc(OC)c(OC)cc1C
InChIKey: QJCMDBCEXUEANA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenates
Measurement: IC50 = 3113 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.52, ALogP 3.06, HBA 8, HBD 1, PSA 89.05, QED 0.65
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: NYKBJLRPFUFPAX-WWMDGMSNSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 630.35, ALogP -4.42, HBA 17, HBD 8, PSA 311.39, QED 0.11