lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity towards human CRHR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.75, ALogP 2.47, HBA 3, HBD 1, PSA 52.9, QED 0.88
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: YJPWVCIGSHWNON-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity against 100 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C(NC[C@@H]1CCC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: BNMRZXAWYGJIEE-HNAYVOBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 534.52, ALogP 2.77, HBA 8, HBD 7, PSA 193.49, QED 0.21
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: ZOGSVRRXRLSQNC-HNAYVOBHSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.51, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.89, ALogP 4, HBA 3, HBD 0, PSA 35.91, QED 0.75
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCCCc1ccoc1)OS(=O)(=O)O
InChIKey: RDPFYUHFTUBDDI-MKWDMZHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 438.63, ALogP 6.37, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OCc1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OVJZHEDXGAPGDA-XMSQKQJNSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 507.5, ALogP 3.31, HBA 8, HBD 6, PSA 173.62, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1NC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: STEGBXHZVWLLAP-IAGOWNOFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.48, ALogP 0.94, HBA 9, HBD 8, PSA 205.52, QED 0.21
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: DZKFKYARPPSLED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 407.46, ALogP 4.39, HBA 5, HBD 1, PSA 39.6, QED 0.7
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccc(F)cc4)CC3)ccc21
InChIKey: CGHICUOGCBNVLX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.48, ALogP 3.1, HBA 5, HBD 0, PSA 28.48, QED 0.71
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: YURVPEXVKWCAQY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.49, ALogP 3.98, HBA 5, HBD 0, PSA 28.48, QED 0.64
Compound (SMILES): CN1C(=O)COc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: SSCLTWOBCGOAKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.45, ALogP 3.43, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: KOEMMHBJOHMMBF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma opioid receptor of guiena pig brain membrane
Measurement: Ki = 3078 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.53, ALogP 3.59, HBA 5, HBD 1, PSA 60.03, QED 0.64
Compound (SMILES): O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 352.74, ALogP 4.09, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC(CCc1ccccc1)OS(=O)(=O)O
InChIKey: NEFSIVFHFSCMQH-MKWDMZHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required for its inhibitory activity against PTB1B phosphatase
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 420.62, ALogP 6, HBA 3, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OC)CC2
InChIKey: CKJPETQDQGIHJS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.48, ALogP 2.81, HBA 5, HBD 1, PSA 60.03, QED 0.8
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccccc1
InChIKey: MEZLKOACVSPNER-GFCCVEGCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine oxidation by spectrophotometry
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 187.29, ALogP 2.18, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)CCl)OCc1ccccc1
InChIKey: OYHLRJGDELITAF-INIZCTEOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.8, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): Oc1nc2ccc(CCN3CCN(c4ccccc4O)CC3)cc2s1
InChIKey: YYHUNNIKFHJFOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.46, ALogP 3.07, HBA 6, HBD 2, PSA 59.83, QED 0.75
Compound (SMILES): Oc1nc2ccc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2s1
InChIKey: VSWGAMIGTKHGDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 435.52, ALogP 5.17, HBA 5, HBD 1, PSA 39.6, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: HQRJJQDPSVJHQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.54, ALogP 3.36, HBA 6, HBD 0, PSA 37.71, QED 0.64
Compound (SMILES): O=C(CCc1ccc(C(F)(F)F)cc1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: HXSFNHKRHGFCAR-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): COCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HZJSPYQACNBFBE-PKELSGCASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 2.59, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CN1C(=O)COc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WPAUYUKWTZISQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.5, ALogP 4.21, HBA 4, HBD 0, PSA 36.02, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: RTHIBOYVHBRSHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.52, ALogP 2.97, HBA 6, HBD 0, PSA 37.71, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3nc(O)sc3c2)CC1
InChIKey: SQRYTINGRXASNH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 397.54, ALogP 4.16, HBA 6, HBD 1, PSA 48.83, QED 0.61
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: UTNUDOFZCWSZMS-YFHOEESVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 3, HBA 3, HBD 2, PSA 73.12, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCc2ccc3nc(O)sc3c2)CC1
InChIKey: WTWQUACMZXIMOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 383.52, ALogP 3.77, HBA 6, HBD 1, PSA 48.83, QED 0.7
Compound (SMILES): Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1
InChIKey: XWAONOGAGZNUSF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 454.59, ALogP 6.61, HBA 3, HBD 0, PSA 17.4, QED 0.3
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: HPGFXJSSALETIS-UCWXVSLCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.61, ALogP 2.55, HBA 7, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)CC(=O)[O-].[Li+]
InChIKey: VMQXVSNARQMSDL-UNTBIKODSA-M
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity of compound towards Beta-1 adrenergic receptor was determined
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 367.37, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: VOKSWYLNZZRQPF-CCKFTAQKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity against Sigma opioid receptor type 2 using [3H]- DTG in rat liver membranes
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 285.43, ALogP 3.88, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-YCSFVSLASA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)[C@H](Cl)C[C@H]2O)CCC1
InChIKey: LBIPUBVVGYRBNA-VGUVCEGPSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.97, ALogP 4.68, HBA 3, HBD 3, PSA 77.76, QED 0.27
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@@H]2[C@@H](C/C=C\CCCC(=O)O)CC[C@H]2O)CCC1
InChIKey: RHDMZEUUDSELOB-MVFPXBJFSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): Oc1cccc(OCCNCc2ccccc2)c1
InChIKey: VBTFJGYCISLKEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human cloned dopamine (hD2s) receptors expressed in CHO cell membranes using [3H]spiperone
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CC(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O
InChIKey: DPHUWDIXHNQOSY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to recombinant His-tagged STAT3 (127 to 722 residues) (unknown origin) expressed in Escherichia coli BL-21 Star (De3) pLysS by bio-layer interferometry assay
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.21, ALogP 2.26, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): CCCc1nc(CC)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1F
InChIKey: PZLBCNBODYEVNF-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 573.69, ALogP 5.5, HBA 8, HBD 1, PSA 116.59, QED 0.28
Compound (SMILES): Nc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: GQZMDBQRGRRPMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 49116 nM (pChEMBL 4.309999942779541)
Descriptors: MW 232.71, ALogP 3.35, HBA 2, HBD 1, PSA 38.91, QED 0.76
Compound (SMILES): Cn1c(=O)sc2cc(CCN3CCN(c4ccccc4O)CC3)ccc21
InChIKey: XBYOOBNCVDFUQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 369.49, ALogP 2.67, HBA 6, HBD 1, PSA 48.71, QED 0.77
Compound (SMILES): O=C(CCc1cccc(Cl)c1Cl)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: JTXCAMWTOGVDBF-INIZCTEOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 398.72, ALogP 4.46, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2C1=O
InChIKey: QKVWMYQCBWNCQH-ZDUSSCGKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against Caspase-6
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.43, ALogP 2.05, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: JNGNQZWCWJWYDP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.46, ALogP 5.99, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1oc(/C=C/C(=O)O)cc1Cc1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: PCLGZAGPVGBVBQ-VQHVLOKHSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.47, ALogP 5.63, HBA 2, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2c1
InChIKey: WCFWDBPDMBXMTQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.4, ALogP 3.54, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CSCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: RWSCEBVMFKGIHF-UCWXVSLCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.68, ALogP 3.27, HBA 7, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): COCCCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: BXUOGPXKNVFXFX-AUMRBCJYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 2.98, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): CCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: PPWSIZYGKXCUNH-IDKOAPAUSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4sc(/C=C/C(=O)O)cc43)ccc21
InChIKey: IQLISKYOLFJFEL-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.58, ALogP 6.66, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)cc43)ccc21
InChIKey: WRWCAQNPEXYGJK-PKNBQFBNSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 6.19, HBA 2, HBD 1, PSA 50.44, QED 0.65
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: RTSLVPMQUZXPBZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.83, ALogP 3.91, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCCC1
InChIKey: CGVFVYJKFYSUMB-TWZLQVLMSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Effective concentration which increases intracellular c-AMP production in mouse Prostanoid EP2 receptor
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 406.56, ALogP 4.42, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(Cl)cc3[nH]2)c1O
InChIKey: MVJNDSWMVMZCPN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.78, ALogP 3.27, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(OC4CCCC4)c3O)cc2c1
InChIKey: CFSQPEBVGUSQII-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.41, ALogP 4.15, HBA 3, HBD 4, PSA 95.12, QED 0.43
Compound (SMILES): CC(C)COc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: UTYMFQPKWLTXJA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 323.4, ALogP 3.86, HBA 3, HBD 4, PSA 95.12, QED 0.42
Compound (SMILES): O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-OXQOHEQNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1CCCNC[C@H]1NC(=O)c1ccc(O)cc1)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1
InChIKey: QRBLWZIADYBYNA-RTBURBONSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 549.54, ALogP 1.72, HBA 9, HBD 8, PSA 205.52, QED 0.2
Compound (SMILES): CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
InChIKey: UZQBKCWYZBHBOW-YIPNQBBMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for the inhibition of monkey plasma renin
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 620.81, ALogP 2.26, HBA 8, HBD 4, PSA 146.3, QED 0.23
Compound (SMILES): COc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(Br)c2ccccc12
InChIKey: LGTFCCLATINIEE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.34, ALogP 6.25, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: PKOUAUWPBMZQCH-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against Caspase-6
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.55, ALogP 3.65, HBA 5, HBD 0, PSA 83.99, QED 0.49
Compound (SMILES): CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
InChIKey: PFAYCUAUBOGVDX-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3 in neutrophils
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 2.08, HBA 5, HBD 0, PSA 83.99, QED 0.72
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccccc2O)cc1
InChIKey: MYHDBRFFPZXDMX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.28, ALogP 1.93, HBA 3, HBD 4, PSA 99.2, QED 0.5
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc(Cl)cc2O)cc1
InChIKey: VMPSDLOBQDSFBO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 289.72, ALogP 2.58, HBA 3, HBD 4, PSA 99.2, QED 0.52
Compound (SMILES): CN1C(=O)C(=O)c2ccccc21
InChIKey: VCYBVWFTGAZHGH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant human caspase-3
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 161.16, ALogP 0.85, HBA 2, HBD 0, PSA 37.38, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=N)N)cc2)c(O)c1
InChIKey: DKYSPBYJPANYMD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc4ccccc4cc3cc2O)cc1
InChIKey: LIQBSSKISKBOEY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.4, ALogP 4.23, HBA 3, HBD 4, PSA 99.2, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1O
InChIKey: LCZHEVMEFIWLIR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 269.3, ALogP 2.24, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): C[C@H]1CC[C@@H](Oc2cccc(-c3nc4cc(C(=N)N)c(F)cc4[nH]3)c2O)CC1
InChIKey: PGCMJGUJHGYJLK-TXEJJXNPSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)nc2c1
InChIKey: FKTVUGSKIYLIGS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.37, ALogP 4.01, HBA 4, HBD 4, PSA 108.01, QED 0.33
Compound (SMILES): Cc1cc(Br)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: LTXLJGIDFWWEQI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.2, ALogP 3, HBA 3, HBD 4, PSA 99.2, QED 0.51
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)c(F)c2)c1
InChIKey: GDPHNLIBJUAUNC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 413.19, ALogP 2.98, HBA 3, HBD 4, PSA 99.2, QED 0.35
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(Oc4ccccc4)c3O)cc2c1
InChIKey: ZLSGXUVBYIIXKU-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 343.39, ALogP 4.62, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): Cn1c(=O)sc2cc(CCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIKey: WZKBBAOFHGSLQZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Affinity towards Alpha-1A adrenergic receptor in membranes from bovine frontal cortex using [3H]prazosin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.54, ALogP 4.76, HBA 5, HBD 0, PSA 28.48, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2ccc3c(c2)sc(=O)n3C)CC1
InChIKey: IUIOIGDUPSHYOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.57, ALogP 3.75, HBA 6, HBD 0, PSA 37.71, QED 0.56
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIKey: CPTSTFKVXWZGEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.45, ALogP 5.54, HBA 4, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OC4CCCC4)c3O)nc2cc1F
InChIKey: HGCWQYNOYKMTPT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.39, ALogP 3.68, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: NSUDDASMRZSVON-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.37, ALogP 3.39, HBA 4, HBD 4, PSA 108.01, QED 0.42
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: WFTWQOAJPRPDNQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 314.32, ALogP 2.76, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): N=C(N)c1cc2[nH]c(-c3cccc(OCC4CCCO4)c3O)nc2cc1F
InChIKey: YLUBBMAMBPRAKF-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 370.38, ALogP 2.92, HBA 5, HBD 4, PSA 117.24, QED 0.41
Compound (SMILES): C[C@H]1CCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: VHCWDBADFMDZND-QFYYESIMSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 368.41, ALogP 3.93, HBA 4, HBD 4, PSA 108.01, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3c(c2)OCC(=O)N3C)CC1
InChIKey: ZVSMANBKDHUTOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity towards Dopamine receptor D2 in membranes from bovine striatum using [3H]raclopride
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.48, ALogP 2.42, HBA 5, HBD 0, PSA 45.25, QED 0.8
Compound (SMILES): COc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: RJQKKTLAFODUMP-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.54, ALogP 6.2, HBA 3, HBD 1, PSA 59.67, QED 0.61
Compound (SMILES): C[C@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-GTNSWQLSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCc2ccc(C(=O)O)cc2)CCC1
InChIKey: UKQBTMIUJAZTON-ZRJJSESCSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Effective concentration which increases intracellular c-AMP production in human Prostanoid IP receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.54, ALogP 4.16, HBA 4, HBD 3, PSA 94.83, QED 0.5
Compound (SMILES): C[C@@H]1CCCC[C@@H]1Oc1cccc(-c2nc3cc(C(=N)N)c(F)cc3[nH]2)c1O
InChIKey: CMCDWLMEDRBWIR-DIFFPNOSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 382.44, ALogP 4.32, HBA 4, HBD 4, PSA 108.01, QED 0.4
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3O)nc2c1
InChIKey: URJKRCBBKTXOHS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of Human Serine Protease Plasmin.
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 252.28, ALogP 2.22, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C/C(=O)O)nc43)ccc21
InChIKey: FGQBLCYSBHFGFH-ZHACJKMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for retinoic acid receptor alpha induced lipogenesis in C3H10T1/2 clone 8 fibroblast cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 5.59, HBA 3, HBD 1, PSA 63.33, QED 0.71
Compound (SMILES): Cc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: IOYHUMXQADXBLL-MDZDMXLPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 6.5, HBA 2, HBD 1, PSA 50.44, QED 0.61
Compound (SMILES): CCCOc1cc2c(cc1C1CCCc3oc(/C=C/C(=O)O)cc31)C(C)(C)CCC2(C)C
InChIKey: CWCPUIFVSMQHCH-ZHACJKMWSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.59, ALogP 6.98, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
InChIKey: NPATVCXCHCPFCB-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Affinity for the Human Dopamine receptor D3 was determined using membranes from CHO cells labeled with [3H]spiperone
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 308.38, ALogP 2.66, HBA 3, HBD 2, PSA 50.36, QED 0.91
Compound (SMILES): O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: GCUCIFQCGJIRNT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 255.23, ALogP 1.52, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCOc1cccc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: DMULMZBZVBBWBY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.34, ALogP 3.22, HBA 3, HBD 4, PSA 95.12, QED 0.44
Compound (SMILES): CC(C)COc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: HSHVHNIOQTZSOQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 324.38, ALogP 3.25, HBA 4, HBD 4, PSA 108.01, QED 0.43
Compound (SMILES): CCOc1cccc(-c2nc3cc(C(=N)N)ccc3[nH]2)c1O
InChIKey: LNZOGIFQFBYRHJ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.33, ALogP 2.62, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): CCCCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: MYFUZBBFJMXIGZ-WJGTVDCRSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.59, ALogP 4.81, HBA 4, HBD 3, PSA 94.83, QED 0.28
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-MYUZEXMDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of the heparin binding epidermal growth factor (HB-EGF) release from fibrosarcoma HT1080 transfectants expressing alkaline phosphate (AP) tagged HB-EGF stimulated by 12-O-tetradecanoylphorbol 13-acetate(TPA).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-OTSNLXBQSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 10 Protease 3C
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): CCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: KSPWVOZYNMKFCC-FYHHZQEOSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 468.64, ALogP 2.94, HBA 7, HBD 3, PSA 104.06, QED 0.28
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC)CCC1
InChIKey: XRISENIKJUKIHD-NGQXOGPYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Binding affinity towards human Prostanoid IP receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.58, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.27
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PRTBWEHHMHBKER-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGF-mediated tyrosine phosphorylation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 562.72, ALogP 7.97, HBA 6, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN1CCN([C@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)OC(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LJHSZEIWFDSULF-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 520.59, ALogP 3.87, HBA 7, HBD 3, PSA 130.09, QED 0.32
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIKey: CRSFLLTWRCYNNX-QBNNUVSCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXJNMPFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIKey: JZFPYUNJRRFVQU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 282.22, ALogP 3.54, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](C)N(O)C=O)C3=O)cc2)c2ccccc2n1
InChIKey: QTGLVPVEYPPUEP-LAUBAEHRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 419.48, ALogP 3.71, HBA 5, HBD 1, PSA 82.97, QED 0.36
Compound (SMILES): CN1CCN([C@@H]2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: XRYLGRGAWQSVQW-QGZVFWFLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-YM-09151-2 (0.06 nM) from human Dopamine receptor D4 expressed in CHO cells
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 344.91, ALogP 4.34, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=C(O)CSCCCS[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1ccccc1
InChIKey: NEWBNFQOFWWYHJ-ZMCLOISQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.56, ALogP 2.41, HBA 6, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): CCCOCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FIQXCPHRXZECRQ-OOGOAWJDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.66, ALogP 3.33, HBA 7, HBD 3, PSA 104.06, QED 0.26
Compound (SMILES): COc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: UFVYMWZFQCQLEP-KNBXEBOLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)cc(C)n1
InChIKey: QFBSFEVNNJBNOX-MSOLQXFVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 1.46, HBA 6, HBD 3, PSA 117.78, QED 0.51
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-NVQXNPDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): Cc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: UDWOCRVBJNZFKS-MNYXPOPXSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OUOMLZAHOSXYHR-GYCJOSAFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 434.5, ALogP 2.7, HBA 6, HBD 3, PSA 117.78, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C3CCCc4oc(/C=C5/SC(=O)NC5=O)cc43)ccc21
InChIKey: KKABGOOTLHQIHG-HYARGMPZSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration for Retinoic acid receptor alpha activity in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.59, ALogP 6.42, HBA 4, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: YTIOGZLHYJDYTK-VFFRCKCKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 636.86, ALogP 2.05, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): COc1ccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)cc1
InChIKey: AZYKMZOJGGSIIB-DXWQYRMGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): COc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: FVUMVRZMKJTVOG-SXHXOKGWSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.58, ALogP 2.41, HBA 7, HBD 3, PSA 104.06, QED 0.34
Compound (SMILES): CCC[C@H](C(=O)NO)[C@@]1(N)CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: JTEKRZIXTMGGJR-GJZUVCINSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TNF-alpha production from LPS stimulated human whole blood.
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.55, ALogP 3.48, HBA 6, HBD 3, PSA 117.78, QED 0.35
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCSCCC(=O)O
InChIKey: RCGYQAZHHZBXTR-LKUXFXEPSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCSCC(=O)O
InChIKey: TYOKLUCZRWRWLV-BRDXMMLSSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 390.57, ALogP 2.6, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCOCC(=O)O
InChIKey: UWFCXHGOHSCEDY-XPLDUGHQSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Evaluated for its competitive binding affinity towards human Prostanoid IP receptor in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 374.5, ALogP 2.03, HBA 6, HBD 3, PSA 104.06, QED 0.33