jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of [3H]5-HT uptake at SERT in rat brain synaptosome
- Assay organism: Rattus norvegicus
- Assay tissue: Brain
- Target name: Sodium-dependent serotonin transporter
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(N)Cc1ccc2c(c1)OCO2
- Properties:
- ChEMBL ID: CHEMBL6731
- Preferred name: TENAMFETAMINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 179.22
- Heavy atoms: 13
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 44.48
- LogP: 1.31
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 478; units nM; pChEMBL 6.32

## Query Molecule B
- Canonical SMILES: CC(N)Cc1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL358967
- Molecule type: Small molecule
- Molecular weight: 169.65
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 26.02
- LogP: 2.23
- Rotatable bonds: 2
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 6.74
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of MMP-9 (unknown origin) at 10000 x IC50 incubated up to 72 hrs prior to enzyme addition measured after 30 mins in presence of 20% fetal bovine serum
- Assay organism: Homo sapiens
- Target name: Matrix metalloproteinase-9
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccc(Oc2ccccc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2380395
- Molecule type: Small molecule
- Molecular weight: 349.48
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 55.4
- LogP: 3.61
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Inhibition; units %; comment Active

## Query Molecule B
- Canonical SMILES: Cl.NCCCCCC(=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
- Properties:
- ChEMBL ID: CHEMBL2380403
- Molecule type: Small molecule
- Molecular weight: 500.09
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.73
- LogP: 3.21
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: FRET (Forster/Flouresence Resonance Energy Transfer) Assay: This BTK competition assay measures compound potency (IC50) for the inactivated state of Bruton's Tyrosine Kinase using FRET (FOrster/Flouresence Resonance Energy Transfer) technology. The BTK-Eu complex was incubated on ice one hour prior to use at a starting concentration of 50 nM BTK-Bioease: 10 nM Eu-streptavidin (Perkin-Elmer Catalog# AD0062). The assay buffer consisted of 20 mM HEPES (pH 7.15), 0.1 mM DTT, 10 mM MgCl2, 0.5 mg/ml BSA with 3% Kinase Stabilizer (Fremont Biosolutions, Catalog #STB-K02). After 1 h, the reaction mixture from above was diluted 10 fold in assay buffer to make 5 nM BTK: 1 nM Eu-Streptavidin complex (donor fluorophore). 18 ul of a mixture of 0.11 nM BTK-Eu and 0.11 nM Kinase Tracer 178 (Invitrogen, Catalog #PV5593,) with BTK-Eu alone as no negative control, was then dispensed into 384-well flat bottom plates (Greiner, 784076). Compounds to be tested in assay were prepared as 10x concentrations and serial dilution in half-log increments was performed in DMSO so as to generate 10 point curves. To initiate the FRET reaction, compounds prepared as 10x stock in DMSO was added to the plates and the plates were incubated 18-24 h at 14° C. After the incubation the plates were read on a BMG Pherastar Fluorescent plate reader (or equivalent) and used to measure the emission energy from the europium donor fluorophore (620 nm emission) and the FRET (665 nm emission). The negative control well values were averaged to obtain the mean minimum. The positive "no inhibitor" control wells were averaged to obtain the mean maximum.
- Assay organism: Homo sapiens
- Target name: Tyrosine-protein kinase BTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NC1CCCC(Nc2ncnc3[nH]cnc23)C1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL3967742
- Molecule type: Small molecule
- Molecular weight: 336.4
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 95.59
- LogP: 2.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.34
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 45.32; units nM; pChEMBL 7.34; comment 436768

## Query Molecule B
- Canonical SMILES: Cn1cc(Nc2nc(NC3CCCCC3)c3nc[nH]c3n2)cn1
- Properties:
- ChEMBL ID: CHEMBL3956698
- Molecule type: Small molecule
- Molecular weight: 312.38
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 96.34
- LogP: 2.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 5.55
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Forkhead box protein M1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)CCC(N2C(=O)c3cccc(OCC(=O)NCCCOCCOCCOCCCNC(=O)COc4ccc(-c5cc(C(F)(F)F)c6c(N)c(C(=O)Nc7ccc(F)cc7)sc6n5)cc4)c3C2=O)C1=O
- Properties:
- ChEMBL ID: CHEMBL5089890
- Molecule type: Unknown
- Molecular weight: 1036.03
- Heavy atoms: 73
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 15
- TPSA: 247.12
- LogP: 5.22
- Rotatable bonds: 24
- Ring count: 7
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.04

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.41
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39300; units nM; pChEMBL 4.41

## Query Molecule B
- Canonical SMILES: COc1ccc(-c2cc(C(F)(F)F)c3c(N)c(C(=O)Nc4ccc(F)cc4)sc3n2)cc1
- Properties:
- ChEMBL ID: CHEMBL5091649
- Molecule type: Unknown
- Molecular weight: 461.44
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 77.24
- LogP: 5.96
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.37

## Molecule Similarity
- Weighted Tanimoto: 0.51

Answer: 4.47
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against rat PC12 cells assessed as morphological changes up to 200 uM incubated for 24 hrs by by phase contrast microscopy
- Assay organism: Rattus norvegicus
- Assay cell type: PC-12
- Target name: PC-12
- Target type: CELL-LINE
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4869520
- Molecule type: Unknown
- Molecular weight: 347.44
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 101.29
- LogP: 1.62
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Non-Toxic

## Query Molecule B
- Canonical SMILES: COc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4857705
- Molecule type: Unknown
- Molecular weight: 349.41
- Heavy atoms: 24
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 110.52
- LogP: 1.07
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of supercoiled pSP64 plasmid DNA cleavage assessed as increase in linear duplex form 3 at 10 uM by agarose gel electrophoresis
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL129482
- Preferred name: (+)-EPICATECHIN
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
- Properties:
- ChEMBL ID: CHEMBL311498
- Preferred name: CIANIDANOL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 290.27
- Heavy atoms: 21
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 110.38
- LogP: 1.55
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 1

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of MPO in human neutrophils using H2O2 as substrate measured after 5 mins
- Assay organism: Homo sapiens
- Target name: Myeloperoxidase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NNC(=O)c1ccc(N)cc1
- Properties:
- ChEMBL ID: CHEMBL2170241
- Molecule type: Small molecule
- Molecular weight: 151.17
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 81.14
- LogP: -0.13
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: NNC(=O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL124267
- Molecule type: Small molecule
- Molecular weight: 152.15
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 75.35
- LogP: -0
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.3

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Potency
- Label type: continuous
- Binary semantics: pchembl
- Assay description: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory)
- Assay organism: Rattus norvegicus
- Target name: Muscarinic acetylcholine receptor M1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CNCC(O)c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL33720
- Preferred name: OXEDRINE
- Molecule type: Small molecule
- Max clinical phase: -1
- Molecular weight: 167.21
- Heavy atoms: 12
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 52.49
- LogP: 0.65
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.62

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Potency; relation =; value 1412.5; units nM; pChEMBL 5.85; comment Inconclusive

## Query Molecule B
- Canonical SMILES: NC(N)=NOCC[C@H](N)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL443732
- Preferred name: CANAVANINE
- Molecule type: Small molecule
- Molecular weight: 176.18
- Heavy atoms: 12
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 136.95
- LogP: -2.01
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 7.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant MMP13 using Cy3-PLGLK(Cy5Q)AR-NH2 as substrate after 40 mins by spectrofluorimetry
- Assay organism: Homo sapiens
- Target name: Collagenase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(CNC(=O)c2nc3ccc(F)cc3c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3359059
- Molecule type: Small molecule
- Molecular weight: 327.32
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 84.08
- LogP: 2
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.96
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11; units nM; pChEMBL 7.96

## Query Molecule B
- Canonical SMILES: COc1cccc(CNC(=O)c2nc3cccc(NCCc4ccccc4)c3c(=O)[nH]2)c1
- Properties:
- ChEMBL ID: CHEMBL3359080
- Molecule type: Small molecule
- Molecular weight: 428.49
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 96.11
- LogP: 3.52
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 8.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: MIC
- Label type: binary
- Binary semantics: activity
- Assay description: Antibacterial activity against Mycobacterium smegmatis ATCC 607
- Assay organism: Mycolicibacterium smegmatis
- Target name: Mycolicibacterium smegmatis
- Target type: ORGANISM
- Target organism: Mycolicibacterium smegmatis

## Reference Molecule A
- Canonical SMILES: COc1ccc([C@H]2COc3c(ccc(O)c3CC=C(C)C)C2)c(O)c1
- Properties:
- ChEMBL ID: CHEMBL503741
- Molecule type: Small molecule
- Molecular weight: 340.42
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.92
- LogP: 4.33
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.81

## Known Reference Result on This Endpoint
- Molecule A clean result: activity label = 0
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type MIC; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1
- Properties:
- ChEMBL ID: CHEMBL467196
- Preferred name: CHAMAEJASMIN
- Molecule type: Small molecule
- Molecular weight: 542.5
- Heavy atoms: 40
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 10
- TPSA: 173.98
- LogP: 4.49
- Rotatable bonds: 3
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.22

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Anticancer activity against doxorubicin resistant mouse P388 cells
- Assay organism: Mus musculus
- Assay cell type: P388
- Target name: P388
- Target type: CELL-LINE
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1NC1CCN(C2C(F)=Cc3c4n(cc(C(=O)O)c3=O)-c3ccccc3OC42)C1
- Properties:
- ChEMBL ID: CHEMBL4633257
- Molecule type: Unknown
- Molecular weight: 487.53
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 4.47
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.57

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30; units nM; pChEMBL 7.52

## Query Molecule B
- Canonical SMILES: O=C(O)c1cn2c3c(c1=O)C=C(F)C(N1CCC(Nc4ccccc4)C1)C3Oc1ccccc1-2
- Properties:
- ChEMBL ID: CHEMBL4649315
- Molecule type: Unknown
- Molecular weight: 459.48
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.8
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.62

## Molecule Similarity
- Weighted Tanimoto: 0.84

Answer: 7.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
- Assay organism: Human immunodeficiency virus 1
- Target name: Protease
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)CC(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL3400742
- Molecule type: Small molecule
- Molecular weight: 679.88
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 145.51
- LogP: 2.99
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2590; units nM; pChEMBL 5.59

## Query Molecule B
- Canonical SMILES: COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(=O)N2CCOCC2)cc1
- Properties:
- ChEMBL ID: CHEMBL3400734
- Molecule type: Small molecule
- Molecular weight: 711.84
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 171.86
- LogP: 2.7
- Rotatable bonds: 17
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 4.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 3 days by resazurin microplate assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2OC)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1944944
- Molecule type: Small molecule
- Molecular weight: 457.53
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 81.7
- LogP: 4.97
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 95730; units nM; pChEMBL 4.02

## Query Molecule B
- Canonical SMILES: COC1=C(CC(C)(C)CNC(=O)c2ccc3ccccc3c2)C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL1947249
- Molecule type: Small molecule
- Molecular weight: 427.5
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 72.47
- LogP: 4.97
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 4.28
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human plasma renin (pH 7.4)
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Renin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCOCC1
- Properties:
- ChEMBL ID: CHEMBL265485
- Molecule type: Small molecule
- Molecular weight: 641.81
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 166.11
- LogP: 2.74
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.65
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3; units nM; pChEMBL 8.52

## Query Molecule B
- Canonical SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1ccccc1
- Properties:
- ChEMBL ID: CHEMBL306338
- Molecule type: Small molecule
- Molecular weight: 639.84
- Heavy atoms: 46
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 7
- TPSA: 156.88
- LogP: 2.77
- Rotatable bonds: 16
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 8.89