jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antiinflammatory activity against Sprague-Dawley rat microglial cells assessed as downregulation of IL-1 beta mRNA expression at 10 uM pretreated with compound for 1 hr followed by LPS stimulation for 6 hrs by real-time PCR analysis
- Assay organism: Rattus norvegicus
- Assay cell type: Microglia
- Target name: Microglia
- Target type: CELL-LINE

## Reference Molecule A
- Canonical SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
- Properties:
- ChEMBL ID: CHEMBL140
- Preferred name: CURCUMIN
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 368.39
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 93.06
- LogP: 3.37
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.55

## 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: CCOC(=O)C/C(C(=O)/C=C/c1ccc(OC)cc1)=C(O)\C=C\c1ccc(OC)cc1
- Properties:
- ChEMBL ID: CHEMBL5435330
- Molecular weight: 422.48
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 82.06
- LogP: 4.76
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.26

## Molecule Similarity
- Weighted Tanimoto: 0.37

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human S1PR1 expressed in CHO cells coexpressing CRE-beta-lactamase reporter assessed as inhibition of forskolin-stimulated beta-lactamase expression
- Assay organism: Homo sapiens
- Assay cell type: CHO
- Target name: Sphingosine 1-phosphate receptor 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCOc1ccc(CC[C@@](C)(N)COP(=O)(O)O)cc1
- Properties:
- ChEMBL ID: CHEMBL382739
- Molecule type: Small molecule
- Molecular weight: 373.43
- Heavy atoms: 25
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 102.01
- LogP: 3.8
- Rotatable bonds: 13
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.36

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 3.98; units nM; pChEMBL 8.4

## Query Molecule B
- Canonical SMILES: CCOc1ccc(-c2nc(-c3ccncc3)no2)cc1OCC
- Properties:
- ChEMBL ID: CHEMBL1452805
- Molecule type: Small molecule
- Molecular weight: 311.34
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 70.27
- LogP: 3.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 8.5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of METTL3 in human Lenvatinib-resistant Huh7/Len cells assessed as effect on TIBIM6 mRNA expression level at 2 uM incubated for 72 hrs by RT-PCR analysis
- Assay organism: Homo sapiens
- Assay cell type: Lenvatinib-resistant Huh7/Len
- Target name: N6-adenosine-methyltransferase catalytic subunit
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCc1cn2cc(CNCC3CCCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
- Properties:
- ChEMBL ID: CHEMBL5291234
- Molecular weight: 444.54
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.8
- LogP: 2.94
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.46

## 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: CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL122270
- Preferred name: LOBELINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 337.46
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 40.54
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.8

## Molecule Similarity
- Weighted Tanimoto: 0.18

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [125I]DOI from 5HT2A receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: 5-hydroxytryptamine receptor 2A
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(NCCCCN1CCN(c2cccc3ccccc23)CC1)c1cc2ccccc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL3597643
- Molecule type: Small molecule
- Molecular weight: 426.56
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 51.37
- LogP: 4.65
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 55; units nM; pChEMBL 7.26

## Query Molecule B
- Canonical SMILES: COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cnc3ccccc3c2)CC1
- Properties:
- ChEMBL ID: CHEMBL3597649
- Molecule type: Small molecule
- Molecular weight: 434.54
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 77.93
- LogP: 2.55
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.33

Answer: 6.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV2 isolate CBL20, CBL23, MVP15132 with 154M and 184V mutation in CBMCs
- Assay organism: Human immunodeficiency virus 2
- Target name: Human immunodeficiency virus 2
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 2

## Reference Molecule A
- Canonical SMILES: CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL222559
- Preferred name: TIPRANAVIR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 602.68
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 105.59
- LogP: 7.33
- Rotatable bonds: 11
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.22

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.69
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2028; units nM; pChEMBL 5.69

## Query Molecule B
- Canonical SMILES: CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O
- Properties:
- ChEMBL ID: CHEMBL5483011
- Preferred name: INDINAVIR
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 631.82
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 149.53
- LogP: 2.04
- Rotatable bonds: 11
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 6.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Fluorescence Polarization (FP) Assay: Measuring compound ligand binding to CRBN-DDB1 was carried out using an established sensitive and quantitative in vitro fluorescence polarization (FP) based binding assay. (See, I. J. Enyedy et al, J. Med. Chem., 44: 313-4324 [2001]). Compounds were dispensed from serially diluted DMSO stock into black 384-well compatible fluorescence polarization plates using an Echo acoustic dispenser. Compound binding to CRBN-DDB1 was measured by displacement of either a (−)-Thalidomide-Alexa Fluor® or Pomalidomide-fluorescein conjugated probe dye. A 20 μL mixture containing 400 nM CRBN-DDB 1 and 5 nM probe dye in 50 mM Hepes, pH 7.4, 200 mM NaCl, 1% DMSO and 0.1% pluronic acid-127 acid was added to wells containing compound and incubated at room temperature for 60 min. Matching control wells excluding CRBN-DDB1 were used to correct for background fluorescence. Plates were read on an Envision plate reader with appropriate FP filter sets. The corrected S (perpendicular) and P (parallel) values were used to calculate fluorescence polarization (FP) with the following equation: FP=1000*(S−G*P)/(S+G*P). The fractional amount of bound probe (FB) to CRBN-DDB1 as a function of compound concentration was fitted according to Wang; FEBS Letters 360, (1995), 111-114 to obtain fits for parameter offsets and binding constant (KA) of competitor compound.
- Target name: Protein cereblon/DNA damage-binding protein 1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cnc2c(C3CCC(=O)NC3=O)cccc21
- Properties:
- ChEMBL ID: CHEMBL5957927
- Molecular weight: 243.27
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 63.99
- LogP: 1.09
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 30000; units nM; pChEMBL 4.52; comment 985131

## Query Molecule B
- Canonical SMILES: O=C1CCC(c2ccccn2)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL5953890
- Molecular weight: 190.2
- Heavy atoms: 14
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 59.06
- LogP: 0.6
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 4.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HIV1 3B reverse transcriptase using polyC/oligo(dG12) as template/primer in presence of [3H]dGTP and calf thymus DNA after 30 mins
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus type 1 reverse transcriptase
- Target type: SINGLE PROTEIN
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)n(CCCOP(=O)(O)C(=O)O)c1=O
- Properties:
- ChEMBL ID: CHEMBL3142918
- Molecule type: Small molecule
- Molecular weight: 755.93
- Heavy atoms: 48
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 12
- TPSA: 224.91
- LogP: 3.8
- Rotatable bonds: 12
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.12

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.43
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CCOC(=O)P(=O)(O)OCCCn1c(=O)c(C)cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c1=O
- Properties:
- ChEMBL ID: CHEMBL3142914
- Molecule type: Small molecule
- Molecular weight: 783.98
- Heavy atoms: 50
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 13
- TPSA: 213.91
- LogP: 4.28
- Rotatable bonds: 13
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.77
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.85

Answer: 5.43
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human HepG2 cells assessed as induction of cell necrosis incubated for 4 hrs by LDH release assay
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL83
- Preferred name: TAMOXIFEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 371.52
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 12.47
- LogP: 6
- Rotatable bonds: 8
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.23
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.46
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 35000; units nM; pChEMBL 4.46

## Query Molecule B
- Canonical SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
- Properties:
- ChEMBL ID: CHEMBL1478
- Preferred name: LITHOCHOLIC ACID
- Molecule type: Small molecule
- Molecular weight: 376.58
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 57.53
- LogP: 5.51
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.96
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 4.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
- Assay organism: Bos taurus
- Assay tissue: Spleen
- Target name: Purine nucleoside phosphorylase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: Nc1nc2[nH]cnc(O)c-2n1
- Properties:
- ChEMBL ID: CHEMBL83601
- Molecule type: Small molecule
- Molecular weight: 151.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 100.71
- LogP: -0.41
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.47

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 10000; units nM; pChEMBL 5

## Query Molecule B
- Canonical SMILES: Nc1nc2[nH]cnc2c(=O)[nH]1
- Properties:
- ChEMBL ID: CHEMBL219568
- Preferred name: GUANINE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 151.13
- Heavy atoms: 11
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 100.45
- LogP: -0.77
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.27

Answer: 5.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Stability
- Label type: binary
- Binary semantics: stable
- Assay description: Stability of the compound measured under neutral conditions
- Target name: No relevant target
- Target type: NO TARGET

## Reference Molecule A
- Canonical SMILES: C=CCNC(=S)N/N=C1/CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3278619
- Molecule type: Small molecule
- Molecular weight: 260.37
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 1.77
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.49

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

## Reference Molecule A Other ChEMBL Evidence
- type Stability; units %; text Stable

## Query Molecule B
- Canonical SMILES: CNC(=S)N/N=C1/CCCc2cccnc21
- Properties:
- ChEMBL ID: CHEMBL3278617
- Molecule type: Small molecule
- Molecular weight: 234.33
- Heavy atoms: 16
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 49.31
- LogP: 1.22
- Rotatable bonds: 1
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human SiHa cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: SiHa
- Target name: SiHa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(O)[C@@H](Cn1c2ccc(Cl)cc2c2cc(Cl)cc(Cl)c21)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5591775
- Molecular weight: 487.73
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 79.61
- LogP: 5.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83210; units nM; pChEMBL 4.08

## Query Molecule B
- Canonical SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2CC(C(=O)O)N1C(=O)c2ccccc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5592699
- Molecular weight: 496.61
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 79.61
- LogP: 6.14
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.36
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
- Assay organism: Homo sapiens
- Target name: Tryptophan 2,3-dioxygenase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(Nc2ccc(F)c(Cl)c2)c2cc(C(=O)O)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL4762621
- Molecule type: Unknown
- Molecular weight: 334.73
- Heavy atoms: 23
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 74.35
- LogP: 4.41
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.66

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.71
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 19500; units nM; pChEMBL 4.71

## Query Molecule B
- Canonical SMILES: O=C(O)c1cc2c(Nc3ccc(F)c(Cl)c3)ccc(F)c2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4750840
- Molecule type: Unknown
- Molecular weight: 322.7
- Heavy atoms: 22
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 2
- TPSA: 65.12
- LogP: 4.54
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.77

Answer: 4
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Target name: Glycylpeptide N-tetradecanoyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum (isolate 3D7)

## Reference Molecule A
- Canonical SMILES: Cc1n[nH]c(C)c1CCc1nnc(-c2sc3ccccc3c2OC2CCNCC2)o1
- Properties:
- ChEMBL ID: CHEMBL3237439
- Molecule type: Small molecule
- Molecular weight: 423.54
- Heavy atoms: 30
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 88.86
- LogP: 4.21
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.48

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.65
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 226; units nM; pChEMBL 6.65

## Query Molecule B
- Canonical SMILES: c1ccc(C(c2ccccc2)c2nnc(-c3sc4ccccc4c3OC3CCNCC3)o2)cc1
- Properties:
- ChEMBL ID: CHEMBL3237433
- Molecule type: Small molecule
- Molecular weight: 467.59
- Heavy atoms: 34
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 60.18
- LogP: 6.26
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 6.33
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human thrombin
- Assay organism: Homo sapiens
- Target name: Prothrombin
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4ccc(F)cc4)C(=O)C3C3CCCN32)cc1
- Properties:
- ChEMBL ID: CHEMBL480315
- Molecule type: Small molecule
- Molecular weight: 442.92
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.49
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.24
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 57; units nM; pChEMBL 7.24

## Query Molecule B
- Canonical SMILES: Cl.N=C(N)c1ccc([C@H]2C3C(=O)N(Cc4ccccc4F)C(=O)C3C3CCCN32)cc1
- Properties:
- ChEMBL ID: CHEMBL479742
- Molecule type: Small molecule
- Molecular weight: 442.92
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 90.49
- LogP: 2.85
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.3