jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against human A-431 cells assessed as inhibition of cell growth at 100 uM incubated for 24 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COCCOc1cc2ncnc(Nc3cccc(-c4cn(CCOCCOCCOCCNC(=S)Nc5ccc(CC6CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN6CC(=O)O)cc5)nn4)c3)c2cc1OCCOC
- Properties:
- ChEMBL ID: CHEMBL5218970
- Molecular weight: 1163.32
- Heavy atoms: 82
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 21
- TPSA: 319.35
- LogP: 2.19
- Rotatable bonds: 34
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: COCCOc1cc2ncnc(Nc3cccc(-c4cn(CCOCCOCCOCCOCCOCCOCCNC(=S)Nc5ccc(CC6CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN6CC(=O)O)cc5)nn4)c3)c2cc1OCCOC
- Properties:
- ChEMBL ID: CHEMBL5218849
- Molecular weight: 1295.48
- Heavy atoms: 91
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 24
- TPSA: 347.04
- LogP: 2.24
- Rotatable bonds: 43
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.02

## 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 PI3Kdelta in human whole blood assessed as reduction in anti-CD79b antibody-induced CD69 expression preincubated for 60 mins followed by anti-CD79b antibody stimulation and measured after 3 hrs by FACS analysis
- Assay organism: Homo sapiens
- Assay tissue: Blood
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)[C@H]4C[C@@H](OC)C4)C3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4858121
- Molecule type: Unknown
- Molecular weight: 436.52
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 110.95
- LogP: 2.05
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.58
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 26; units nM; pChEMBL 7.58

## Query Molecule B
- Canonical SMILES: CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4848054
- Molecule type: Unknown
- Molecular weight: 476.46
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.26
- LogP: 2.94
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity against Mus musculus Swiss albino (mouse) assessed as mortality at 100 mg/kg, ip
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C(/C=C/c1ccc(OCC(=O)c2cccnc2)cc1)/C=C/c1ccc(OCC(=O)c2cccnc2)cc1
- Properties:
- ChEMBL ID: CHEMBL2261430
- Molecule type: Small molecule
- Molecular weight: 504.54
- Heavy atoms: 38
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 7
- TPSA: 95.45
- LogP: 5.3
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.19

## 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: COc1cc(/C=C/C(=O)/C=C/c2ccc(OCC(=O)c3cccnc3)c(OC)c2)ccc1OCC(=O)c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2261431
- Molecule type: Small molecule
- Molecular weight: 564.59
- Heavy atoms: 42
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 9
- TPSA: 113.91
- LogP: 5.31
- Rotatable bonds: 14
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.15

## Molecule Similarity
- Weighted Tanimoto: 0.7

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of NAMPT (unknown origin) using PRPP as substrates incubated in presence of ATP by fluorimetric plate reader analysis
- Assay organism: Homo sapiens
- Target name: Nicotinamide phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc(NC(=S)NCc4cccnc4)cc3)CC2)c2nonc12
- Properties:
- ChEMBL ID: CHEMBL5430220
- Molecular weight: 554.61
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 159.63
- LogP: 2.52
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 83; units nM; pChEMBL 7.08

## Query Molecule B
- Canonical SMILES: O=C(CNc1ccc([N+](=O)[O-])c2nonc12)N1CCN(S(=O)(=O)c2ccc(NC(=S)NCc3cccnc3)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL5419623
- Molecular weight: 611.67
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 11
- TPSA: 188.73
- LogP: 1.96
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.14

## Molecule Similarity
- Weighted Tanimoto: 0.74

Answer: 7.82
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human CEM cells assessed as inhibition of cell proliferation by Coulter counter analysis
- Assay organism: Homo sapiens
- Assay cell type: CCRF-CEM
- Target name: CCRF-CEM
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CSc1nc(NCCCCNc2ccnc3cc(Cl)ccc23)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)n1
- Properties:
- ChEMBL ID: CHEMBL4104770
- Molecule type: Small molecule
- Molecular weight: 520.02
- Heavy atoms: 36
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 9
- TPSA: 129.66
- LogP: 6.15
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.08

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 760; units nM; pChEMBL 6.12

## Query Molecule B
- Canonical SMILES: CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
- Properties:
- ChEMBL ID: CHEMBL76
- Preferred name: CHLOROQUINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 319.88
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 28.16
- LogP: 4.81
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.64
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: binary
- Binary semantics: activity
- Assay description: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
- Assay organism: Homo sapiens
- Assay cell type: K-562, COLO 205, SK-N-BE(2) and MV-4-11
- Target name: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
- Properties:
- ChEMBL ID: CHEMBL3301612
- Preferred name: ENCORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 540.02
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 140.13
- LogP: 3.91
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.37

## 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 Kd; relation >; value 30000; units nM; comment Inactive

## Query Molecule B
- Canonical SMILES: COc1cccc2cc(-c3nc([C@H]4CC[C@H](C(=O)O)CC4)n4ncnc(N)c34)[nH]c12
- Properties:
- ChEMBL ID: CHEMBL3120215
- Preferred name: OSI-027
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 406.45
- Heavy atoms: 30
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 131.42
- LogP: 3.22
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.47

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC3(OCOO3)[C@H]21
- Properties:
- ChEMBL ID: CHEMBL481520
- Molecule type: Small molecule
- Molecular weight: 312.36
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 63.22
- LogP: 2.02
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.57

## 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1ccc2c(c1)[C@@]1(SC[C@H]3C(=O)N4CCC[C@H]4C(=O)N31)C(=O)N2
- Properties:
- ChEMBL ID: CHEMBL1165651
- Molecule type: Small molecule
- Molecular weight: 343.41
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 69.72
- LogP: 1.05
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.76

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IZ
- Label type: binary
- Binary semantics: activity
- Target name: Penicillium
- Target type: ORGANISM
- Target organism: Penicillium

## Reference Molecule A
- Canonical SMILES: COC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1C
- Properties:
- ChEMBL ID: CHEMBL2380593
- Molecule type: Small molecule
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.13
- LogP: 4.58
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.46

## 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 IZ; comment Not Active

## Query Molecule B
- Canonical SMILES: CCOC(=O)O/N=C1\CC(c2ccccc2)N(C)C(c2ccccc2)C1CC
- Properties:
- ChEMBL ID: CHEMBL2380597
- Molecule type: Small molecule
- Molecular weight: 380.49
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.13
- LogP: 5.36
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MDA-MB-231
- Target name: MDA-MB-231
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN(C)CCCO/N=C1/C(=C2/C(=O)Nc3ccccc32)Nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5205943
- Molecular weight: 362.43
- Heavy atoms: 27
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.96
- LogP: 3.15
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.49

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 440; units nM; pChEMBL 6.36

## Query Molecule B
- Canonical SMILES: CN1CCC(O/N=C2/C(=C3/C(=O)Nc4ccccc43)Nc3ccccc32)CC1
- Properties:
- ChEMBL ID: CHEMBL5188455
- Molecular weight: 374.44
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 65.96
- LogP: 3.29
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Cytotoxicity against PCKC by crystal violet staining
- Assay organism: Gallus gallus
- Target name: ADMET
- Target type: ADMET

## Reference Molecule A
- Canonical SMILES: C[C@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL468030
- Preferred name: POCHONIN B
- Molecule type: Small molecule
- Molecular weight: 382.8
- Heavy atoms: 26
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 116.59
- LogP: 1.89
- Rotatable bonds: 0
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.46

## Known Reference Result on This Endpoint
- Molecule A clean result: toxic 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 Toxic

## Query Molecule B
- Canonical SMILES: C[C@H]1C/C=C/C(O)C/C=C/C(=O)Cc2cccc(O)c2C(=O)O1
- Properties:
- ChEMBL ID: CHEMBL461398
- Preferred name: POCHONIN F
- Molecule type: Small molecule
- Molecular weight: 316.35
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 83.83
- LogP: 2.32
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.57

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HCT-116 cells after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HCT-116
- Target name: HCT-116
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(=O)c(/C=C/c2ccccn2)nc2ccccc21
- Properties:
- ChEMBL ID: CHEMBL5197555
- Molecular weight: 263.3
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 47.78
- LogP: 2.5
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.12
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7630; units nM; pChEMBL 5.12

## Query Molecule B
- Canonical SMILES: O=c1[nH]c2ccccc2nc1/C=C/c1ccccc1Br
- Properties:
- ChEMBL ID: CHEMBL5202492
- Molecular weight: 327.18
- Heavy atoms: 20
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 45.75
- LogP: 3.86
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.78

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.91
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against wild type EGFR expressing human A431 cells after 72 hrs by SRB assay
- Assay organism: Homo sapiens
- Assay cell type: A-431
- Target name: A-431
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1OCCN(C)C
- Properties:
- ChEMBL ID: CHEMBL4164396
- Molecule type: Small molecule
- Molecular weight: 528.62
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 9
- TPSA: 118.46
- LogP: 4.44
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.23

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.8
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1583; units nM; pChEMBL 5.8

## Query Molecule B
- Canonical SMILES: C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCC(N(C)C)CC1
- Properties:
- ChEMBL ID: CHEMBL4173470
- Molecule type: Small molecule
- Molecular weight: 554.66
- Heavy atoms: 41
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 125.36
- LogP: 4.21
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.25

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.56
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity against human recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux pre-incubated for 30 mins before BzATP addition by calcium-4 dye based FLIPR assay
- Assay organism: Homo sapiens
- Assay cell type: 1321-N1
- Target name: P2X purinoceptor 7
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(c1cccc(Cl)c1Cl)N1CCc2c(ncnc2-c2ccn[nH]2)C1
- Properties:
- ChEMBL ID: CHEMBL3674042
- Molecule type: Small molecule
- Molecular weight: 374.23
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.77
- LogP: 3.37
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.75

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20.7; units nM; pChEMBL 7.68

## Query Molecule B
- Canonical SMILES: Cc1nc2c(c(-c3ccn[nH]3)n1)C[C@@H](C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1Cl)C2
- Properties:
- ChEMBL ID: CHEMBL3674085
- Molecule type: Small molecule
- Molecular weight: 453.83
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 74.77
- LogP: 4.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.39

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HepG2 cells assessed as cell growth inhibition incubated for 48 hrs by CellTiter-Glo reagent based analysis
- Assay organism: Homo sapiens
- Assay cell type: HepG2
- Target name: HepG2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3805421
- Molecule type: Small molecule
- Molecular weight: 322.36
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 60.45
- LogP: 3.57
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.78

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 39810; units nM; pChEMBL 4.4

## Query Molecule B
- Canonical SMILES: COc1ccc2nc(C)cc(OC3CCN(c4ccccc4)C3=O)c2c1
- Properties:
- ChEMBL ID: CHEMBL5283008
- Molecular weight: 348.4
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 51.66
- LogP: 3.74
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.48

Answer: 4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity towards mutant dihydrofolate reductase (A16V+S108T DHFR) of Plasmodium falciparum.
- Assay organism: Plasmodium falciparum
- Target name: Bifunctional dihydrofolate reductase-thymidylate synthase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum K1

## Reference Molecule A
- Canonical SMILES: CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL345146
- Molecule type: Small molecule
- Molecular weight: 279.78
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 80
- LogP: 2.16
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.87

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.35
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 44791; units nM; pChEMBL 4.35

## Query Molecule B
- Canonical SMILES: NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2cccc(Cl)c2)C(N)=N1
- Properties:
- ChEMBL ID: CHEMBL161451
- Molecule type: Small molecule
- Molecular weight: 391.86
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.23
- LogP: 4.28
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 8.57