lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2ccc(Cl)cc2C2(CC(=O)NC2=O)C1=O
InChIKey: NXVVCYVGZVGQBB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibitory Activity against Human recombinant Aldose Reductase (wild type)
Measurement: IC50 = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 292.68, ALogP 0.24, HBA 4, HBD 1, PSA 83.55, QED 0.55
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KBFRCNWYVQHAIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.51, ALogP 3.86, HBA 5, HBD 0, PSA 53.09, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RMVBZZIASSXTEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.53, ALogP 2.85, HBA 6, HBD 0, PSA 62.32, QED 0.5
Compound (SMILES): O=C(O)COc1cccc2c1CCC(C/C=C\CC(c1ccccc1)c1ccccc1)C2
InChIKey: IKDDPURBOGWLMZ-FPLPWBNLSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Prostaglandin I2 receptor binding by displacement of [3H]iloprost from human platelets
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.56, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): O=C(O)COc1cccc2c1CCC(C/C=C/CCc1ccccc1)C2
InChIKey: RMCKHIIQGCMAKJ-QHHAFSJGSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Prostaglandin I2 receptor binding by displacement of [3H]iloprost from human platelets
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 350.46, ALogP 4.83, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: TZGXQAYCVFGRLH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 423.47, ALogP 3.67, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): O=C(O)COc1cccc2c1CCCC2CC/C=N/OC(c1ccccc1)c1ccccc1
InChIKey: HTVLNXCMVKGGDM-VUTHCHCSSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from Prostaglandin I2 receptor of human platelets
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 443.54, ALogP 6.14, HBA 4, HBD 1, PSA 68.12, QED 0.3
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(O)c(O)cc1F
InChIKey: JEUSMJOCKAGUHH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Compound was evaluated for the inhibition of binding of [3H]dihydroalprenolol from beta-1 adrenergic receptor of rat cerebral cortical membranes
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 273.3, ALogP 1.36, HBA 5, HBD 4, PSA 81.95, QED 0.61
Compound (SMILES): CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: UWKQSNNFCGGAFS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 586.69, ALogP 4.09, HBA 9, HBD 1, PSA 114.2, QED 0.36
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: HCOFTHTVAIHKKV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.47, ALogP 3.65, HBA 4, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): CSc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: ZENCDLVFNDSOEU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.53, ALogP 3.15, HBA 6, HBD 0, PSA 53.09, QED 0.4
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
InChIKey: FJHBVJOVLFPMQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIKey: BMHZAHGTGIZZCT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 449.21, ALogP 2.19, HBA 4, HBD 1, PSA 83.55, QED 0.56
Compound (SMILES): CCCCCC(O)/C=C/CCC1CCCc2c(OCC(=O)O)cccc21
InChIKey: JHZPIHBJWATKJV-WUXMJOGZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Prostaglandin I2 receptor binding by displacement of [3H]iloprost from human platelets
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.49, ALogP 4.85, HBA 3, HBD 2, PSA 66.76, QED 0.44
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)CCC(=O)O
InChIKey: FNZLAQCJPCXSEX-JTQLQIEISA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 221.26, ALogP 0.99, HBA 3, HBD 2, PSA 80.39, QED 0.75
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: SBPZKNUSQCPAAY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1 at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 1.55, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: UTZKWISWBRTAEP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1cc(C)c(=O)nc1SCc1ccc(F)cc1
InChIKey: GCGPDMHRIZLRII-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 607.2, ALogP 6.67, HBA 6, HBD 0, PSA 58.44, QED 0.13
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: CZOIKFCTLASDKV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 680.81, ALogP 7.61, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(SC)c(=O)nc1SCc1ccc(F)cc1
InChIKey: ZMQFSABOKCOPMT-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 672.81, ALogP 7.45, HBA 7, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCCC2
InChIKey: RVLMCLGUQRGIEP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 647.26, ALogP 7.24, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCO)c(=O)nc1SCc1ccc(F)cc1
InChIKey: XGBQLPVZQWPTIB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 670.77, ALogP 6.27, HBA 7, HBD 1, PSA 78.67, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CO)c(=O)nc1SCc1ccc(F)cc1
InChIKey: JRZAVNKHAFQMNW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 656.75, ALogP 6.22, HBA 7, HBD 1, PSA 78.67, QED 0.1
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)CC3(CCCC3)CC2O)CC1
InChIKey: MNMXGKPOXVZOEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 2.64, HBA 6, HBD 1, PSA 65.48, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CCN1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AAKNNWSCDBHEJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 428.6, ALogP 3.92, HBA 6, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@@H](O)/C=C/C(=O)O
InChIKey: DZRJNQFWWIUBDI-JYLGIWJRSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells
Measurement: IC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 221.26, ALogP 0.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): C1=C(c2ccnnc2)C2CC[C@H](CC1)N2
InChIKey: SAOUDQKVCQGQDK-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c(C)c1C
InChIKey: WESWMZAUSGJQRC-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 654.77, ALogP 7.35, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(C)cc(=O)nc1SCc1ccc(F)cc1
InChIKey: PZUQQORPORVJNV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 640.75, ALogP 7.04, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): COCCOCOCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: DPDQSBRVGYFIHD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 477.54, ALogP 2.12, HBA 7, HBD 2, PSA 120.39, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: PSKXAYSNQRZKIG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)NO)c1ccccc1
InChIKey: KMJFJBMSSCZXHP-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.5, ALogP 1.87, HBA 5, HBD 3, PSA 115.81, QED 0.41
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: LFQCQDFQXKNBRD-OCOZRVBESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1 at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.49, ALogP 4.28, HBA 5, HBD 2, PSA 108.19, QED 0.43
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: CPKTXABUZUYKSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.88, ALogP 3.08, HBA 5, HBD 0, PSA 53.09, QED 0.55
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Br)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SPSIJFFRJLVTRD-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 705.62, ALogP 7.49, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): CCCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: LYHMZZTVHAMCGN-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 668.8, ALogP 7.68, HBA 6, HBD 0, PSA 58.44, QED 0.07
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1P(=O)(O)O)c1ccccc1
InChIKey: KVLXPTXVARQEJJ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 458.45, ALogP 2.5, HBA 4, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): C[C@@H](CS)C(=O)N1CCC[C@H]1c1nn[nH]n1
InChIKey: VZDAYCPSBSMORN-BQBZGAKWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 241.32, ALogP 0.43, HBA 5, HBD 2, PSA 74.77, QED 0.75
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cl)c(=O)nc1SCc1ccc(F)cc1
InChIKey: SFPOPEFEUFHEAX-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 661.17, ALogP 7.38, HBA 6, HBD 0, PSA 58.44, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(OC)c(=O)nc1SCc1ccc(F)cc1
InChIKey: FWIRCFLPCQRZAE-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 656.75, ALogP 6.74, HBA 7, HBD 0, PSA 67.67, QED 0.09
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc([S+](C)[O-])c(=O)nc1SCc1ccc(F)cc1
InChIKey: XHRXIZZVBGIHEP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 688.81, ALogP 6.47, HBA 7, HBD 0, PSA 81.5, QED 0.07
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)c4ccccc4C3=O)CC2)c1
InChIKey: RHECIYJIUGOBHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCOCC2)cc1)C(=O)O
InChIKey: QIKCPSHYSFYKBM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 0.32, HBA 6, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: MOVLHCHTKCWLQE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.52, ALogP 3.57, HBA 3, HBD 2, PSA 83.47, QED 0.59
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZOSFRKHRZHSICA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.52, ALogP 3.27, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): CNCC(c1ccccc1)c1ccccc1
InChIKey: WXSURELOKDGQNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 211.31, ALogP 3.04, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): NCC(c1ccccc1)c1ccccc1
InChIKey: RXMTUVIKZRXSSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 197.28, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)C1CCCCC1
InChIKey: PTFBEMUNZQVNBQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 448.04, ALogP 3.62, HBA 6, HBD 1, PSA 61.36, QED 0.7
Compound (SMILES): CN(C)CC(c1ccccc1)c1ccccc1
InChIKey: UAUJDKBNVRSJBD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells
Measurement: Ki = 7356 nM (pChEMBL 5.130000114440918)
Descriptors: MW 225.34, ALogP 3.38, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1
InChIKey: XFLXFAKGEAQTOI-MIHMCVIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.53, ALogP 3.16, HBA 5, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): C[N+]1(C)CCOC(O)(c2ccc(-c3ccc(C4(O)C[N+](C)(C)CCO4)cc3)cc2)C1
InChIKey: JIWUESGGKYLPPG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.55, ALogP 1.86, HBA 4, HBD 2, PSA 58.92, QED 0.75
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: DDUPDZLICFQTTM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 621.22, ALogP 6.93, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNS(C)(=O)=O)c(=O)nc1SCc1ccc(F)cc1
InChIKey: CGRFGUBWGDHTDB-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 747.88, ALogP 5.82, HBA 8, HBD 1, PSA 104.61, QED 0.08
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCN1CCN(c2ncccn2)CC1
InChIKey: KWNSXONJJXBOFN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 373.46, ALogP 1.24, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): CO[C@H](C#Cc1ccccc1)C(NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: AXDNELHYOHIRLD-MIHMCVIASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.6, ALogP 3.87, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: ZSZSGGNFCMWYDF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1 at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 3.33, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C1=C(c2cccnc2)C2CC[C@H](CC1)N2
InChIKey: BACMDOCEIHERJI-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: RPXBMXISYUBWDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.54, ALogP 3.15, HBA 5, HBD 0, PSA 53.09, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CEFKGZFOFOYUQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.43, ALogP 3.45, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1
InChIKey: UNIFXVXVSGKAEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.73, HBA 5, HBD 0, PSA 53.09, QED 0.57
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCNC(C)=O)c(=O)nc1SCc1ccc(F)cc1
InChIKey: LALSXLMJCFUYIJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 711.83, ALogP 6.41, HBA 7, HBD 1, PSA 87.54, QED 0.08
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(CCN)c(=O)nc1SCc1ccc(F)cc1
InChIKey: LXBKJRLFVHOULJ-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 669.79, ALogP 6.23, HBA 7, HBD 1, PSA 84.46, QED 0.09
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: IAUCJCVFWZNVBL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory constant against human thrombin (FIIa).
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 455.54, ALogP 1.7, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCON2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: OFDPQLQCHAJCNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 401.51, ALogP 2.46, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: HYIUAGVTCHMUNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.56, ALogP 3.06, HBA 7, HBD 0, PSA 65.98, QED 0.68
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@](C)(CC(C)C)C2
InChIKey: LEKJANNKDBZUCB-HSZRJFAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 425.53, ALogP 2.31, HBA 6, HBD 3, PSA 119.11, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIKey: TYFXGYABSVUPRB-IDCGIGBZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.63, ALogP 4.73, HBA 5, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): N[C@@H](Cc1ccccc1)[C@H](O)/C=C/C(=O)O
InChIKey: DZRJNQFWWIUBDI-FQLSZKSXSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intestinal peptide transporter PepT1 in Caco-2 cells
Measurement: IC50  26800 nM (pChEMBL 4.572000026702881)
Descriptors: MW 221.26, ALogP 0.56, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): Clc1ccc(C2=CCC[C@H]3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha4-beta2 using +/-[3H]epibatidine as radioligand in rat brain
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 75686.3 nM (pChEMBL 4.119999885559082)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCON2C(=O)c3ccccc3C2=O)CC1
InChIKey: JOGMHYGTFXDXCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 395.46, ALogP 2.44, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2ccc3ccccc3n2)CC1
InChIKey: BPSOSTBMZBDVNS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was measured for affinity at dopamine receptor D2 labeled with [3H]spiroperidol radioligand in striatum tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.48, ALogP 2.97, HBA 6, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)CC2
InChIKey: GZLSRIOJUOYOBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.4, ALogP 0.64, HBA 6, HBD 3, PSA 119.11, QED 0.74
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](Cc1ccccc1)C2
InChIKey: LFTNXNYQMYFYFQ-HXUWFJFHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 445.52, ALogP 2.11, HBA 6, HBD 3, PSA 119.11, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BNMQXFGPFVUGQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.51, ALogP 3.04, HBA 7, HBD 0, PSA 65.98, QED 0.45
Compound (SMILES): O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: IMZMKUWMOSJXDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-arrestin 2 recruitment assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: ZCWOGLIPVLGIOM-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 633.23, ALogP 6.85, HBA 6, HBD 0, PSA 58.44, QED 0.12
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCON2CCC3(CCCC3)CC2=O)CC1
InChIKey: VWDWRPLKHXLHAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.55, ALogP 3.32, HBA 5, HBD 0, PSA 45.25, QED 0.66
Compound (SMILES): NCCCCC(NC(=O)C1CCC1)C(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1C(=O)NO.O=C(O)C(F)(F)F
InChIKey: YULJAORTCPDAFG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 543.67, ALogP 0.97, HBA 7, HBD 5, PSA 170.93, QED 0.12
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)cc2c(c1=O)NC(=O)[C@H](CC1CC1)C2
InChIKey: RXYFXQIZKHXYEM-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for its ability to inhibit thrombin.
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 409.49, ALogP 1.67, HBA 6, HBD 3, PSA 119.11, QED 0.67
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UMBHCIONUFCHIP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 451.57, ALogP 4.25, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3cccc(N4CCOCC4)c3)C(=O)O)cc2)cc1
InChIKey: KMBQQDDLWIEVKL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): BrCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: BTVOSASKHWTPHT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 300.2, ALogP 3.53, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): c1ccc(COCC23NC(Cc4ccccc42)c2ccccc23)cc1
InChIKey: YPQFFHHHVNALDI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 327.43, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COCC12NC(Cc3ccccc31)c1ccccc12
InChIKey: CGNHFLLBSFJUGU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Ability to displace [3H]TCP from high affinity PCP N-methyl-D-aspartate glutamate receptor in rat brain homogenates in vitro was determined
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.33, ALogP 2.78, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XHIUPZBXQZTGTG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.57, ALogP 5.32, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: FFHXMPKAWWFPSX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.35, ALogP 2.47, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1
InChIKey: SWKBPFACSXLZFM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 458.63, ALogP 2.76, HBA 8, HBD 1, PSA 83.48, QED 0.65
Compound (SMILES): COc1ccc(C(=O)/C(Cc2ccc(OC)c(OC)c2OC)=C(\C(=O)[O-])c2cc(OC)c3c(c2)OCO3)cc1C.[Na+]
InChIKey: IDGWWMXMFBMDMP-RKVLWQGQSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid from rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 550.56, ALogP 4.73, HBA 9, HBD 1, PSA 118.98, QED 0.27
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QFUKIOJKDCKUGI-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.48, ALogP 1.72, HBA 6, HBD 3, PSA 131.03, QED 0.5
Compound (SMILES): C[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)NO
InChIKey: SIZBMTMPZYTPCU-BQBZGAKWSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 232.3, ALogP 0.05, HBA 4, HBD 3, PSA 69.64, QED 0.37
Compound (SMILES): O=C(CCS)N1CCCC1P(=O)(O)O
InChIKey: MHXIGAUEZOWIRB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vivo inhibitory activity against Angiotensin I converting enzyme was evaluated in renal hypertensive rats
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 239.23, ALogP 0.43, HBA 3, HBD 3, PSA 77.84, QED 0.49
Compound (SMILES): CSc1cccc(N2CCN(CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: DFWFWFKGVBAJEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.6, ALogP 3.56, HBA 6, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 720.84, ALogP 7.06, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: RZYAVBJCTLMHKS-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibitory activity against recombinant human Lp-PLA2
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 654.77, ALogP 7.29, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZZBMCFITYYSQSJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.55, ALogP 3.15, HBA 6, HBD 3, PSA 131.03, QED 0.36
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RQUIHRSTPLMWSU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for antagonistic activity against Endothelin A receptor in the rabbit renal artery vascular smooth muscle cells.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 436.89, ALogP 4.76, HBA 5, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCCC1c1nn[nH]n1)c1ccccc1
InChIKey: XUVSXSUAQLBJIY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against porcine plasma Angiotensin I converting enzyme
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 446.51, ALogP 2.25, HBA 6, HBD 2, PSA 120.94, QED 0.52
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1
InChIKey: ZGIKOSDGSCVIGR-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 457.64, ALogP 3.32, HBA 7, HBD 0, PSA 61.8, QED 0.61
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIKey: IEYBMRSDSCBGBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.48, ALogP 1.63, HBA 7, HBD 0, PSA 78.87, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QNHIGOFQRMNMEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.95, ALogP 3.49, HBA 5, HBD 0, PSA 53.09, QED 0.52
Compound (SMILES): O=C(O)C(CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: MWPVYUMZDJJEOU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIKey: PMHIYNQSFXKIMZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 449.53, ALogP 3.73, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccncc1
InChIKey: OEHONMKTNHPLQR-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Ability to displace [3H]8-OH-DPAT from CHO cells stably transfected with human 5-hydroxytryptamine 1A receptor
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 442.98, ALogP 2.75, HBA 7, HBD 1, PSA 74.25, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)c2)cc1
InChIKey: WUKUJFFVJZRRNH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: BDMMVEQEGALIHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.6, ALogP 3.24, HBA 7, HBD 1, PSA 69.14, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1
InChIKey: NZLUWSOLFYRHOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.58, ALogP 1.78, HBA 7, HBD 0, PSA 99.59, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCCC3)C(=O)O)cc2)cc1
InChIKey: PTRUGAYWWQMKAT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human matrix metalloprotease-1 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c3c(c2)OCO3)cc1
InChIKey: DFIYAVVTQXZWPF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human cloned endothelin A receptor expressed in LTK-cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 490.46, ALogP 3.56, HBA 9, HBD 1, PSA 101.91, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RJSZSZMMKYSISN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity for 5-hydroxytryptamine 1A receptor labeled with [3H]8-OH-DPAT radioligand in hippocampus tissue
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5