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: HotSpot kinase Assay: The degree of inhibition of a panel of kinases is determined using the in vitro HotSpot kinase assay (purified enzymes, 33P-ATP, an appropriate substrate and 1 uM ATP).
- Target name: Tyrosine-protein kinase Lck
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC#CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
- Properties:
- ChEMBL ID: CHEMBL5937992
- Molecular weight: 505.58
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 133.99
- LogP: 1.24
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.42
- QED: 0.56

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 550; units nM; pChEMBL 6.26; comment 594090

## Query Molecule B
- Canonical SMILES: COCCOc1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N(C)C)C3)cnc2C(N)=O)cc1
- Properties:
- ChEMBL ID: CHEMBL5965645
- Molecular weight: 457.54
- Heavy atoms: 33
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 134.94
- LogP: 1.58
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.45
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 5.26
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Binding affinity to adenosine A1 receptor
- Target name: Adenosine receptor A1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC1(C)CC(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CC(C)(C)N1[O]
- Properties:
- ChEMBL ID: CHEMBL250316
- Molecule type: Small molecule
- Molecular weight: 421.48
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 9
- TPSA: 148.69
- LogP: 0.22
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 50; units nM; pChEMBL 7.3

## Query Molecule B
- Canonical SMILES: CC1(C)NC(C)(C)c2cc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)ccc21
- Properties:
- ChEMBL ID: CHEMBL249294
- Molecule type: Small molecule
- Molecular weight: 440.5
- Heavy atoms: 32
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 137.58
- LogP: 1.25
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.56

Answer: 6.54
## 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
- Assay organism: Homo sapiens
- Assay cell type: HeLa
- Target name: HeLa
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
- Properties:
- ChEMBL ID: CHEMBL44657
- Preferred name: ETOPOSIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 588.56
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 160.83
- LogP: 1.34
- Rotatable bonds: 5
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.43

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.54
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2900; units nM; pChEMBL 5.54

## Query Molecule B
- Canonical SMILES: CCCCCNC(=O)Nc1ccc2cc3ccc(NC(=O)NCCCCC)cc3nc2c1.Cl
- Properties:
- ChEMBL ID: CHEMBL457311
- Molecule type: Small molecule
- Molecular weight: 472.03
- Heavy atoms: 33
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 3
- TPSA: 95.15
- LogP: 6.43
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.4
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.07

Answer: 5.11
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Poliovirus 1
- Target type: ORGANISM
- Target organism: Poliovirus 1

## Reference Molecule A
- Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1ncn(-c2ccccc2)n1
- Properties:
- ChEMBL ID: CHEMBL4078652
- Molecule type: Small molecule
- Molecular weight: 307.27
- Heavy atoms: 23
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 106.87
- LogP: 2.84
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0
- QED: 0.54

## 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: Cc1c(Br)cc(Br)c(Oc2ccc([N+](=O)[O-])cc2C#N)c1Br
- Properties:
- ChEMBL ID: CHEMBL4065053
- Molecule type: Small molecule
- Molecular weight: 490.93
- Heavy atoms: 22
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 4
- TPSA: 76.16
- LogP: 5.85
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.4

## Molecule Similarity
- Weighted Tanimoto: 0.45

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Toxicity in Plasmodium berghei NK65-infected ICR mice (Mus musculus) assessed as death at 20 mg/kg/day, intraperitoneally administered 24 hrs after infection for 3 consecutive days measured 4 days postinfection
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCCCCCN(CCCCCC)c1ccc2nc3ccc(N4CCCCC4)cc3[o+]c2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL482930
- Molecule type: Small molecule
- Molecular weight: 484.13
- Heavy atoms: 34
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.67
- LogP: 5.22
- Rotatable bonds: 12
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.2

## 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: CCCCN(CCCC)c1ccc2nc3ccc(N4CCCCC4)cc3[o+]c2c1.[Cl-]
- Properties:
- ChEMBL ID: CHEMBL482925
- Molecule type: Small molecule
- Molecular weight: 428.02
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 30.67
- LogP: 3.66
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.52
- QED: 0.41

## Molecule Similarity
- Weighted Tanimoto: 0.93

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]prazosin from human adrenergic alpha1 expressed in CHO-K1 cells after 30 mins by scintillation counting
- Assay organism: Homo sapiens
- Assay cell type: CHO-K1
- Target name: Adrenergic receptor alpha-1
- Target type: PROTEIN FAMILY
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cn1c(N2CCN(CC/C=C3/c4ccccc4COc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL1774500
- Molecule type: Small molecule
- Molecular weight: 516.6
- Heavy atoms: 38
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 97.01
- LogP: 2.25
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.34
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.32
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4800; units nM; pChEMBL 5.32

## Query Molecule B
- Canonical SMILES: Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
- Properties:
- ChEMBL ID: CHEMBL559664
- Molecule type: Small molecule
- Molecular weight: 521.64
- Heavy atoms: 37
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 91.02
- LogP: 2.53
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.37
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 6.37
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells by MTT assay
- Assay organism: Homo sapiens
- Assay cell type: MCF7
- Target name: MCF7
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)N[C@H]1C[C@H](O[C@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL505055
- Molecule type: Small molecule
- Molecular weight: 803.95
- Heavy atoms: 58
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 12
- TPSA: 209.15
- LogP: 5.75
- Rotatable bonds: 19
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.05

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.33
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 4700; units nM; pChEMBL 5.33

## 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: 0.67

Answer: 5.08
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of PIK3CA (unknown origin) expressed in MCF-10A cells incubated for 2 hrs by HTRF method
- Assay organism: Homo sapiens
- Assay cell type: MCF-10A
- Target name: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccccc1Nc1ncc(C(=O)NC2CC(F)(F)C2)cc1NC(=O)c1cc(F)cc(C(F)(F)F)c1
- Properties:
- ChEMBL ID: CHEMBL5397877
- Molecular weight: 522.45
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 83.12
- LogP: 6.07
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.34

## 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: Cc1ccccc1Nc1ncc(C(=O)NC2C[S+]([O-])C2)cc1NC(=O)c1csc2ccccc12
- Properties:
- ChEMBL ID: CHEMBL5399014
- Molecular weight: 490.61
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 106.18
- LogP: 4.46
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of C-terminal His-tagged full length Toxoplasma gondii CDPK1 expressed in Escherichia coli BL21 (DE3) using syntide-2 as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
- Assay organism: Toxoplasma gondii
- Target name: Calmodulin-domain protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Toxoplasma gondii

## Reference Molecule A
- Canonical SMILES: CC(C)(C)n1nc(Nc2cccc(Cl)c2)c2c(N)ncnc21
- Properties:
- ChEMBL ID: CHEMBL4086945
- Molecule type: Small molecule
- Molecular weight: 316.8
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 81.65
- LogP: 3.56
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.99
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 10.32; units nM; pChEMBL 7.99

## Query Molecule B
- Canonical SMILES: Cc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1
- Properties:
- ChEMBL ID: CHEMBL4069866
- Molecule type: Small molecule
- Molecular weight: 354.48
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 81.65
- LogP: 2.87
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.39
- QED: 0.75

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 6.29
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Troponin, cardiac muscle
- Target type: PROTEIN COMPLEX
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
- Properties:
- ChEMBL ID: CHEMBL1366427
- Molecule type: Small molecule
- Molecular weight: 373.36
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 74.72
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.05
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.86
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 13703; units nM; pChEMBL 4.86; comment inactive

## Query Molecule B
- Canonical SMILES: CC(=O)Oc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
- Properties:
- ChEMBL ID: CHEMBL1492639
- Molecule type: Small molecule
- Molecular weight: 452.89
- Heavy atoms: 32
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 83.99
- LogP: 3.1
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.31

## Molecule Similarity
- Weighted Tanimoto: 0.16

Answer: 4.63
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Target name: Peptidyl-prolyl cis-trans isomerase B
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CS(C)(=O)=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5988852
- Molecular weight: 1280.73
- Heavy atoms: 89
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 14
- TPSA: 312.94
- LogP: 2.29
- Rotatable bonds: 16
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 9.22
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 0.6; units nM; pChEMBL 9.22; comment 546292

## Query Molecule B
- Canonical SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CCOC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
- Properties:
- ChEMBL ID: CHEMBL5816255
- Molecular weight: 1246.69
- Heavy atoms: 88
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 13
- TPSA: 288.03
- LogP: 3.28
- Rotatable bonds: 17
- Ring count: 1
- Formal charge: 0
- Fraction Csp3: 0.8
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 9.1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: IMR-5
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
- Properties:
- ChEMBL ID: CHEMBL94657
- Preferred name: PATUPILONE
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 507.69
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 109.25
- LogP: 4.48
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.74
- QED: 0.45

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.02
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 9.51; units nM; pChEMBL 8.02

## Query Molecule B
- Canonical SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1
- Properties:
- ChEMBL ID: CHEMBL213100
- Molecule type: Small molecule
- Molecular weight: 568.68
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 92.29
- LogP: 5.94
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.28
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.08

Answer: 5.03
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anti-hypersensitive activity in MCT-induced pulmonary arterial hypertension Sprague-Dawley rat model assessed as reduction in mean pulmonary artery pressure at 1 mg/kg administered once daily for 21 days starting from 21 days post-MCT challenge by right cardiac catheter method
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12
- Properties:
- ChEMBL ID: CHEMBL192
- Preferred name: SILDENAFIL
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 474.59
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 113.42
- LogP: 1.61
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.5
- 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: COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
- Properties:
- ChEMBL ID: CHEMBL957
- Preferred name: BOSENTAN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 551.63
- Heavy atoms: 39
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 10
- TPSA: 145.65
- LogP: 4.2
- Rotatable bonds: 10
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Leukemia cell
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(Cl)C2
- Properties:
- ChEMBL ID: CHEMBL5542372
- Molecular weight: 333.7
- Heavy atoms: 18
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.78
- Rotatable bonds: 0
- Ring count: 2
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.5

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.77
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1700; units nM; pChEMBL 5.77

## Query Molecule B
- Canonical SMILES: CC(C)=CCC[C@](C)(O)[C@@H]1CC=C(C)CC1
- Properties:
- ChEMBL ID: CHEMBL1096927
- Preferred name: LEVOMENOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 222.37
- Heavy atoms: 16
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 20.23
- LogP: 4.23
- Rotatable bonds: 4
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.73
- QED: 0.71

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 4.85
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: Xanthomonas euvesicatoria
- Target type: ORGANISM
- Target organism: Xanthomonas euvesicatoria

## Reference Molecule A
- Canonical SMILES: [Cl-].c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL479292
- Preferred name: ANHYDROLYCORINIUM CHLORIDE
- Molecule type: Small molecule
- Molecular weight: 285.73
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 2
- TPSA: 22.34
- LogP: -0.43
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.41

## 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: [O-]c1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
- Properties:
- ChEMBL ID: CHEMBL479291
- Preferred name: UNGEREMINE
- Molecule type: Small molecule
- Molecular weight: 265.27
- Heavy atoms: 20
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 45.4
- LogP: 1.64
- Rotatable bonds: 0
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.46

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 1