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: Acute toxicity in Kunming mouse assessed as structural abnormality in kidney at 500 mg/kg, administered as single dose after 14 days by hematoxylin and eosin staining based histological analysis
- Assay organism: Mus musculus
- Assay tissue: Feces
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
- Properties:
- ChEMBL ID: CHEMBL265181
- Molecule type: Small molecule
- Molecular weight: 442.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.11
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## 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(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL238294
- Molecule type: Small molecule
- Molecular weight: 442.42
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 110.11
- LogP: 4.5
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.08
- QED: 0.39

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viability after 72 hrs by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MIA PaCa-2
- Target name: MIA PaCa-2
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1C[C@@H](O)CCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL1233002
- Preferred name: GLIDOBACTIN A
- Molecule type: Small molecule
- Molecular weight: 520.67
- Heavy atoms: 37
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 6
- TPSA: 156.86
- LogP: 1.14
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.13

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.15
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7; units nM; pChEMBL 8.15

## Query Molecule B
- Canonical SMILES: CCCCCCC/C=C/C=C/C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](C)NC1=O)[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL2146520
- Preferred name: LUMINMYCIN A
- Molecule type: Small molecule
- Molecular weight: 504.67
- Heavy atoms: 36
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 5
- TPSA: 136.63
- LogP: 2.17
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.16

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 7.75
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Induction of apoptosis in human HCT-116 cells assessed as downregulation of PFAS gene expression at 10 to 500 nM incubated for 6 to 48 hrs by RNA analysis
- 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: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc4c(cc3nc2-1)OCO4
- Properties:
- ChEMBL ID: CHEMBL307794
- Molecule type: Small molecule
- Molecular weight: 392.37
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 1.81
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- 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: CCc1ccc(-c2c3c(nc4cc5c(cc24)OCO5)-c2cc4c(c(=O)n2C3)COC(=O)[C@]4(O)CC)cc1
- Properties:
- ChEMBL ID: CHEMBL5414455
- Molecular weight: 496.52
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 99.88
- LogP: 4.04
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.38

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HeLa cells after 48 hrs by MTT assay in absence of 10% FBS
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc2[nH]cc(-c3nc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cs3)c2c1
- Properties:
- ChEMBL ID: CHEMBL3618273
- Molecule type: Small molecule
- Molecular weight: 439.49
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 94.7
- LogP: 4.58
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.18
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.53
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 29640; units nM; pChEMBL 4.53

## Query Molecule B
- Canonical SMILES: COc1cc(NC(=O)c2csc(-c3cn(Cc4ccc(Cl)cc4)c4ccccc34)n2)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL3618280
- Molecule type: Small molecule
- Molecular weight: 534.04
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 74.61
- LogP: 6.74
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 4.04
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human HeLaS3 after 72 hrs by XTT assay
- Assay organism: Homo sapiens
- Assay cell type: HeLa S3
- Target name: NON-PROTEIN TARGET
- Target type: NON-MOLECULAR

## Reference Molecule A
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1823518
- Preferred name: RABACFOSADINE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 526.54
- Heavy atoms: 36
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 11
- TPSA: 184.61
- LogP: 1.23
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.67
- QED: 0.15

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.67
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2150; units nM; pChEMBL 5.67

## Query Molecule B
- Canonical SMILES: CCOC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@@H](C)C(=O)OCC
- Properties:
- ChEMBL ID: CHEMBL1823517
- Molecule type: Small molecule
- Molecular weight: 487.45
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 10
- TPSA: 192.55
- LogP: -0.05
- Rotatable bonds: 13
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.61
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.65

Answer: 5.41
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Probable G-protein coupled receptor 142
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4751520
- Molecule type: Unknown
- Molecular weight: 378.82
- Heavy atoms: 27
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.63
- LogP: 3.57
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.68
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 0.21; units nM; pChEMBL 9.68

## Query Molecule B
- Canonical SMILES: Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3F)c2)nn1
- Properties:
- ChEMBL ID: CHEMBL4746958
- Molecule type: Unknown
- Molecular weight: 430.37
- Heavy atoms: 31
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 77.63
- LogP: 4.08
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.5

## Molecule Similarity
- Weighted Tanimoto: 0.67

Answer: 9.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human HUVEC12 cells assessed as reduction in cell viability after 24 hrs by CCK8 assay
- Assay organism: Homo sapiens
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: C=C[C@](C)(CO)n1cc(C[C@@H]2NC(=O)[C@H](C/C=C/C)NC(=O)[C@H](CC(C)C)N3C(=O)[C@H](C[C@H](C)[C@H]3O)N(C)C(=O)[C@H](C)NC(=O)[C@H](Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)[C@H](CC(C)C)N(C)C2=O)c2ccccc21
- Properties:
- ChEMBL ID: CHEMBL4637471
- Molecule type: Unknown
- Molecular weight: 1042.24
- Heavy atoms: 75
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 12
- TPSA: 286.09
- LogP: 3.17
- Rotatable bonds: 14
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.07

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 47000; units nM; pChEMBL 4.33

## Query Molecule B
- Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
- Properties:
- ChEMBL ID: CHEMBL53463
- Preferred name: DOXORUBICIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 543.53
- Heavy atoms: 39
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 206.07
- LogP: 0
- Rotatable bonds: 5
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.24

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 5.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Reversal of haloperidol-induced hypolocomotion in TO mouse assessed as time spent for locomotor activity at 30 mg/kg, po administered 15 mins prior and measured for 60 mins
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
- Properties:
- ChEMBL ID: CHEMBL507426
- Molecule type: Small molecule
- Molecular weight: 292.3
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 95.65
- LogP: 2.11
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.62

## 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: N#Cc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
- Properties:
- ChEMBL ID: CHEMBL461007
- Molecule type: Small molecule
- Molecular weight: 317.31
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 119.44
- LogP: 1.98
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to dopamine D1 receptor low binding site by radioligand displacement assay
- Target name: D(1A) dopamine receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCc2cc(OCCF)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL1672308
- Molecule type: Small molecule
- Molecular weight: 329.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 52.93
- LogP: 3.2
- Rotatable bonds: 3
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.85

## 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 Ki; relation =; value 3700; units nM; pChEMBL 5.43

## Query Molecule B
- Canonical SMILES: CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
- Properties:
- ChEMBL ID: CHEMBL53
- Preferred name: APOMORPHINE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 267.33
- Heavy atoms: 20
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 43.7
- LogP: 2.85
- Rotatable bonds: 0
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.72

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 6.19
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity in CF-1 albino mouse assessed as protection against maximal electroshock-induced seizures at 30 mg/kg, ip after 0.5 hrs
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC(C)(C)c1ccc(OCCCCCCN2CCCC(C)C2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4226168
- Molecule type: Small molecule
- Molecular weight: 435.61
- Heavy atoms: 31
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 5.2
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.68
- QED: 0.39

## 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: CCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL4226963
- Molecule type: Small molecule
- Molecular weight: 393.52
- Heavy atoms: 28
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 87.07
- LogP: 4.17
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.64
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Escherichia coli HPPK using [alpha-33P]ATP after 30 mins
- Assay organism: Escherichia coli
- Target name: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase
- Target type: SINGLE PROTEIN
- Target organism: Escherichia coli (strain K12)

## Reference Molecule A
- Canonical SMILES: CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCCN1CCC(SC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)CC1
- Properties:
- ChEMBL ID: CHEMBL1928285
- Molecule type: Small molecule
- Molecular weight: 628.72
- Heavy atoms: 44
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 15
- TPSA: 247.81
- LogP: -1.02
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.5
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 3160; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: CC1(C)Nc2nc(N)[nH]c(=O)c2N=C1C(=O)NCC(=O)NCCS(=O)(=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2046607
- Molecule type: Small molecule
- Molecular weight: 634.64
- Heavy atoms: 44
- Hydrogen bond donors: 8
- Hydrogen bond acceptors: 16
- TPSA: 307.81
- LogP: -3.68
- Rotatable bonds: 9
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.11

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 5.02
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Enhancement of choline acetyltransferase activity in embryonic rat spinal cord at 300 nM
- Assay organism: Rattus norvegicus
- Target name: Choline O-acetyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C1NCc2c1c1c3ccccc3sc1c1sc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL222068
- Molecule type: Small molecule
- Molecular weight: 345.45
- Heavy atoms: 24
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 29.1
- LogP: 5.67
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## 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: O=C1NCc2c1c1c3ccccc3[nH]c1c1oc3ccccc3c21
- Properties:
- ChEMBL ID: CHEMBL426719
- Molecule type: Small molecule
- Molecular weight: 312.33
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 58.03
- LogP: 4.46
- Rotatable bonds: 0
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.49

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: MIC50
- Label type: binary
- Binary semantics: activity
- Target name: Pichia kudriavzevii
- Target type: ORGANISM
- Target organism: Pichia kudriavzevii

## Reference Molecule A
- 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

## 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 MIC50; comment Not Active

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(OC(=O)c4ccccc4)c(OC(=O)c4ccccc4)c3)=C(O)[C@]1(CC=C(C)C)C2=O
- Properties:
- ChEMBL ID: CHEMBL2012320
- Molecule type: Small molecule
- Molecular weight: 811.03
- Heavy atoms: 60
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 124.04
- LogP: 12.09
- Rotatable bonds: 15
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Covalent inhibition of TEAD2 (217 to 447 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction assessed as protein-compound adduct formation at 100 uM incubated for 24 hrs at 4 degree C followed by mass spectrometry analysis
- Assay organism: Homo sapiens
- Target name: TEAD2-YAP1
- Target type: PROTEIN-PROTEIN INTERACTION
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cccc(C2CC(Cc3cccs3)=NN2C(=O)CCl)c1OC
- Properties:
- ChEMBL ID: CHEMBL5421684
- Molecular weight: 378.88
- Heavy atoms: 25
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 51.13
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.72

## 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: Cc1ccc(C2=NN(C(=O)CCl)C(c3ccco3)C2)cc1
- Properties:
- ChEMBL ID: CHEMBL5423389
- Molecular weight: 302.76
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.81
- LogP: 3.5
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.81

## Molecule Similarity
- Weighted Tanimoto: 0.38

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human full-length 11beta-HSD2 expressed in HEK293 cells using cortisol as substrate after 2 hrs by LC-MS analysis
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: 11-beta-hydroxysteroid dehydrogenase type 2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=C(C1CCCCC1)N1CC2C3C=CC(C4CC34)C2C1
- Properties:
- ChEMBL ID: CHEMBL4170544
- Molecule type: Small molecule
- Molecular weight: 271.4
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.09
- Rotatable bonds: 1
- Ring count: 6
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.83
- QED: 0.67

## 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: O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1
- Properties:
- ChEMBL ID: CHEMBL4170932
- Molecule type: Small molecule
- Molecular weight: 261.41
- Heavy atoms: 19
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 1
- TPSA: 20.31
- LogP: 3.46
- Rotatable bonds: 1
- Ring count: 5
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.94
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.63

Answer: 7