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: Antiviral activity against NNRTI resistant HIV1 harboring Leu100IIe mutant infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect measured after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)ccc4[nH]ccc34)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL313405
- Molecule type: Small molecule
- Molecular weight: 375.82
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.3
- LogP: 3.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1000; units nM; pChEMBL 6

## Query Molecule B
- Canonical SMILES: N#Cc1ccc(Nc2nc(N)nc(Cc3c(Cl)cccc3Cl)n2)cc1
- Properties:
- ChEMBL ID: CHEMBL307297
- Molecule type: Small molecule
- Molecular weight: 371.23
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 100.51
- LogP: 3.97
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 6.53
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of TTK (unknown origin) by ADP hunter plus assay
- Assay organism: Homo sapiens
- Target name: Dual specificity protein kinase TTK
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1nc(OCc2cc(C)on2)c2c(-c3ccnc(N)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5090159
- Molecule type: Unknown
- Molecular weight: 336.36
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 115.74
- LogP: 2.79
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 100; units nM; pChEMBL 7

## Query Molecule B
- Canonical SMILES: Cc1nc(OCc2cncs2)c2c(-c3ccnc(N)c3)c[nH]c2n1
- Properties:
- ChEMBL ID: CHEMBL5090676
- Molecule type: Unknown
- Molecular weight: 338.4
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 102.6
- LogP: 2.95
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.59

## Molecule Similarity
- Weighted Tanimoto: 0.69

Answer: 7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Antifungal activity against 1.04 x 10'8 CFU Candida glabrata isolate 4293 infected in CD1 mouse assessed as reduction in viral count per kidney pair at 1 mg/kg/day, ip administered from day 1 to day 2 followed by PEG-200 infusion from day 3 to day 6 post viral challenge measured on day 7 postinfection relative to control
- Assay organism: Nakaseomyces glabratus
- Assay tissue: Kidney
- Target name: Nakaseomyces glabratus
- Target type: ORGANISM
- Target organism: Nakaseomyces glabratus

## Reference Molecule A
- Canonical SMILES: CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL1630575
- Preferred name: CASPOFUNGIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 1093.33
- Heavy atoms: 77
- Hydrogen bond donors: 16
- Hydrogen bond acceptors: 18
- TPSA: 412.03
- LogP: -3.31
- Rotatable bonds: 23
- Ring count: 4
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.05

## 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: C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O
- Properties:
- ChEMBL ID: CHEMBL267345
- Preferred name: AMPHOTERICIN B
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 924.09
- Heavy atoms: 65
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 17
- TPSA: 319.61
- LogP: 0.71
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.66
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Activation of AMPK in mouse C2C12 cells assessed as increase in AMPK phosphorylation at Thr172 residue at 10 uM measured after 2 hrs by Western blot analysis
- Assay organism: Mus musculus
- Assay cell type: C2C12
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1
- Properties:
- ChEMBL ID: CHEMBL4167177
- Molecule type: Small molecule
- Molecular weight: 449.89
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 89.49
- LogP: 3.85
- Rotatable bonds: 4
- Ring count: 6
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.49

## 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: CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL4798218
- Molecule type: Unknown
- Molecular weight: 420.9
- Heavy atoms: 30
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 71.35
- LogP: 5.59
- Rotatable bonds: 7
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.17
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HL-60 cells assessed as decrease in cell viability measured after 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: HL-60
- Target name: HL-60
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3
- Properties:
- ChEMBL ID: CHEMBL1089316
- Preferred name: CHAETOCIN
- Molecule type: Small molecule
- Molecular weight: 696.86
- Heavy atoms: 46
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 12
- TPSA: 145.76
- LogP: 1.33
- Rotatable bonds: 3
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.9
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 0.13; units nM; pChEMBL 9.9

## Query Molecule B
- Canonical SMILES: COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1
- Properties:
- ChEMBL ID: CHEMBL1231795
- Molecule type: Small molecule
- Molecular weight: 509.74
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 62.75
- LogP: 5.84
- Rotatable bonds: 10
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.09

Answer: 4.62
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Antiparasitic activity against Onchocerca volvulus assessed as inhibition of L3 to L4 larval molting at 25 uM after 6 days by using inverted microscopic analysis
- Assay organism: Onchocerca volvulus
- Target name: Onchocerca volvulus
- Target type: ORGANISM
- Target organism: Onchocerca volvulus

## Reference Molecule A
- Canonical SMILES: CC(C)c1cc(C(=O)Nc2ccc(Cl)cc2)c(O)c(C(C)C)c1
- Properties:
- ChEMBL ID: CHEMBL1801957
- Molecule type: Small molecule
- Molecular weight: 331.84
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 5.54
- Rotatable bonds: 4
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.77

## 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 Inhibition; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C(Nc1ccc(I)cc1)c1cc(I)cc(I)c1O
- Properties:
- ChEMBL ID: CHEMBL1801794
- Molecule type: Small molecule
- Molecular weight: 590.92
- Heavy atoms: 19
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 4.46
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: DRUGMATRIX: Platelet Activating Factor (PAF) radioligand binding (ligand: [3H] PAF)
- Assay organism: Homo sapiens
- Assay cell type: Platelet
- Target name: Platelet-activating factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
- Properties:
- ChEMBL ID: CHEMBL104
- Preferred name: CLOTRIMAZOLE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 344.85
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 17.82
- LogP: 5.38
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 22635; units nM; pChEMBL 4.64

## Query Molecule B
- Canonical SMILES: CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL34431
- Preferred name: CILOSTAMIDE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 342.44
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 62.4
- LogP: 3.48
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.82

## Molecule Similarity
- Weighted Tanimoto: 0.04

Answer: 5.72
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Plasmodium vivax wild type N-myristoyltransferase Y211A mutant using [3H]-myristoyl-CoA and GLYVSRLFNRLFQKK(Biotin)-NH2 as substrate after 30 mins scintillation proximity assay
- Assay organism: Plasmodium vivax
- Target name: Glycylpeptide N-tetradecanoyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium vivax (strain Salvador I)

## Reference Molecule A
- Canonical SMILES: COc1cccc(COC(=O)c2oc3cccc(OC4CCNCC4)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL2171216
- Molecule type: Small molecule
- Molecular weight: 395.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 69.93
- LogP: 4.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.57
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2700; units nM; pChEMBL 5.57

## Query Molecule B
- Canonical SMILES: Cc1c(-c2nc(Cc3ccccc3)no2)oc2cccc(OC3CCNCC3)c12
- Properties:
- ChEMBL ID: CHEMBL2171217
- Molecule type: Small molecule
- Molecular weight: 389.46
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 73.32
- LogP: 4.51
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.54

## Molecule Similarity
- Weighted Tanimoto: 0.46

Answer: 4.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Target name: Dual specificity mitogen-activated protein kinase kinase 4
- Target type: SINGLE PROTEIN
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1
- Properties:
- ChEMBL ID: CHEMBL4593677
- Preferred name: BAY-474
- Molecule type: Unknown
- Molecular weight: 289.34
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 88.29
- LogP: 3.15
- Rotatable bonds: 1
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.84

## 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 Inhibition; relation =; value 31; units %; comment Not Active

## Query Molecule B
- Canonical SMILES: Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
- Properties:
- ChEMBL ID: CHEMBL1971943
- Preferred name: BAY-549
- Molecule type: Small molecule
- Molecular weight: 402.79
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 101.74
- LogP: 4.71
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BEL-7404 tumor cell line assessed as inhibition of cell proliferation incubated for 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: BEL-7404
- Target name: BEL-7404 tumor cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCOC(=O)C12CC3CC(C1)CC(C(=O)OC1CC(C)(C)N(O)C(C)(C)C1)(C3)C2
- Properties:
- ChEMBL ID: CHEMBL5269266
- Molecular weight: 407.55
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 76.07
- LogP: 4.09
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.91
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4330; units nM; pChEMBL 5.36

## Query Molecule B
- Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL1336
- Preferred name: SORAFENIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 464.83
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 92.35
- LogP: 5.55
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by stopped-flow CO2 hydration method
- Assay organism: Homo sapiens
- Target name: Carbonic anhydrase 6
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(Cl)cc2SC3)cc1
- Properties:
- ChEMBL ID: CHEMBL2179307
- Molecule type: Small molecule
- Molecular weight: 377.88
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.98
- LogP: 3.45
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.74

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.03
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 9280; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1
- Properties:
- ChEMBL ID: CHEMBL2179306
- Molecule type: Small molecule
- Molecular weight: 411.43
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.98
- LogP: 3.81
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity in human OPM2 cells incubated for 48 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: OPM-2
- Target name: OPM-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
- Properties:
- ChEMBL ID: CHEMBL1898589
- Molecule type: Small molecule
- Molecular weight: 231.9
- Heavy atoms: 11
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 38.38
- LogP: 2.69
- Rotatable bonds: 0
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.51

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4000; units nM; pChEMBL 5.4

## Query Molecule B
- Canonical SMILES: FC(F)(F)c1cccc(NN=C2C(Cl)=C(Cl)C(Cl)=C2Cl)c1
- Properties:
- ChEMBL ID: CHEMBL4077014
- Molecule type: Small molecule
- Molecular weight: 375.99
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 24.39
- LogP: 5.87
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.26

Answer: 6.52
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Antiproliferative activity against human BHPrS cells assessed as reduction in cell viability at 1 to 100 uM incubated for 72 hrs
- Assay organism: Homo sapiens
- Assay cell type: BHPrS
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5176010
- Molecular weight: 537.57
- Heavy atoms: 38
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.46
- LogP: 5.32
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.34

## 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: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)Nc2ccccc2N)cc1
- Properties:
- ChEMBL ID: CHEMBL5180580
- Molecular weight: 523.54
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 102.46
- LogP: 5.33
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.15
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Inhibition of p38alpha
- Target name: Mitogen-activated protein kinase 14
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COC1Cc2c(-c3ccccc3Cl)cccc2N(c2c(Cl)cccc2Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL271064
- Molecule type: Small molecule
- Molecular weight: 432.73
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 29.54
- LogP: 6.55
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.47

## 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 IC50; comment Not Active

## Query Molecule B
- Canonical SMILES: NC1Cc2c(-c3ccccc3Cl)cccc2N(c2c(Cl)cccc2Cl)C1=O
- Properties:
- ChEMBL ID: CHEMBL272133
- Molecule type: Small molecule
- Molecular weight: 417.72
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.33
- LogP: 5.86
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.57

## 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: Inhibition of alpha-amylase (unknown origin)
- Assay organism: Homo sapiens
- Target name: Alpha amylase
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL404271
- Preferred name: ACARBOSE
- Molecule type: Oligosaccharide
- Max clinical phase: 4
- Molecular weight: 645.61
- Heavy atoms: 44
- Hydrogen bond donors: 14
- Hydrogen bond acceptors: 19
- TPSA: 321.17
- LogP: -8.56
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.92
- QED: 0.1

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.95
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 11120; units nM; pChEMBL 4.95

## Query Molecule B
- Canonical SMILES: COc1ccccc1S(=O)(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
- Properties:
- ChEMBL ID: CHEMBL5596914
- Molecular weight: 392.42
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.32
- LogP: 2.92
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.05

Answer: 5.62