jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- Target name: Translocator protein
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCN(CC)C(=O)CN(Cc1ccc(OC)cc1)c1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL4751780
- Molecule type: Unknown
- Molecular weight: 354.49
- Heavy atoms: 26
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.19
- Rotatable bonds: 8
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.41
- QED: 0.71

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.92
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 1198.3; units nM; pChEMBL 5.92

## Query Molecule B
- Canonical SMILES: CCN(CC)C(=O)CN(Cc1ccc(OC(C)C)cc1)c1cc(C)cc(C)c1
- Properties:
- ChEMBL ID: CHEMBL4785758
- Molecule type: Unknown
- Molecular weight: 382.55
- Heavy atoms: 28
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 32.78
- LogP: 4.97
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.46
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 5.65
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity at human CXCR4 A175F mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
- Assay organism: Homo sapiens
- Assay cell type: COS-7
- Target name: C-X-C chemokine receptor type 4
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1
- Properties:
- ChEMBL ID: CHEMBL18442
- Preferred name: PLERIXAFOR
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 502.8
- Heavy atoms: 36
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 8
- TPSA: 78.66
- LogP: 0.42
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.79
- QED: 0.35

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.07
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 8500; units nM; pChEMBL 5.07

## Query Molecule B
- Canonical SMILES: c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
- Properties:
- ChEMBL ID: CHEMBL477121
- Molecule type: Small molecule
- Molecular weight: 410.61
- Heavy atoms: 30
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 64.25
- LogP: 1.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.54
- QED: 0.58

## Molecule Similarity
- Weighted Tanimoto: 0.6

Answer: 5.89
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Bacillus thermoproteolyticus pseudolysin pretreated with compound for 15 mins followed by the addition of Abz-Ala-Gly-leu-Ala-p-nitrobenzalamide as substrate by spectrofluorometry
- Assay organism: Pseudomonas aeruginosa
- Target name: Elastase
- Target type: SINGLE PROTEIN
- Target organism: Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO
- Properties:
- ChEMBL ID: CHEMBL3751971
- Molecule type: Small molecule
- Molecular weight: 494.53
- Heavy atoms: 35
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 130.08
- LogP: 2.63
- Rotatable bonds: 9
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.2

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.16
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 7000; units nM; pChEMBL 5.16

## Query Molecule B
- Canonical SMILES: COc1ccc(S(=O)(=O)c2ccccc2CC(=O)NO)cc1
- Properties:
- ChEMBL ID: CHEMBL573714
- Molecule type: Small molecule
- Molecular weight: 321.35
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 92.7
- LogP: 1.58
- Rotatable bonds: 5
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.61

Answer: 4.77
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Inhibition
- Label type: binary
- Binary semantics: activity
- Assay description: Irreversible inhibition of Plasmodium falciparum plasmepsin-2 expressed in Escherichia coli BL21 (DE3) at 1 uM measured after overnight dialysis by spun column chromatography
- Assay organism: Plasmodium falciparum
- Target name: Plasmepsin II
- Target type: SINGLE PROTEIN
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
- Properties:
- ChEMBL ID: CHEMBL1098668
- Molecule type: Small molecule
- Molecular weight: 631.17
- Heavy atoms: 44
- Hydrogen bond donors: 6
- Hydrogen bond acceptors: 7
- TPSA: 192.61
- LogP: 1.05
- Rotatable bonds: 17
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.48
- QED: 0.14

## 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: C#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
- Properties:
- ChEMBL ID: CHEMBL1098671
- Molecule type: Small molecule
- Molecular weight: 597.72
- Heavy atoms: 44
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 6
- TPSA: 149.52
- LogP: 1.79
- Rotatable bonds: 15
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.32
- QED: 0.17

## Molecule Similarity
- Weighted Tanimoto: 0.68

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(=O)Nc1cccc(O)c1
- Properties:
- ChEMBL ID: CHEMBL9419
- Preferred name: METACETAMOL
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 151.16
- Heavy atoms: 11
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 2
- TPSA: 49.33
- LogP: 1.35
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.64

## 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; text Not Active; comment Inhibition < 50% @ 10 uM and thus dose-reponse curve not measured

## Query Molecule B
- Canonical SMILES: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
- Properties:
- ChEMBL ID: CHEMBL452
- Preferred name: CLONAZEPAM
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 315.72
- Heavy atoms: 22
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 4
- TPSA: 84.6
- LogP: 3.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.68

## Molecule Similarity
- Weighted Tanimoto: 0.13

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of human HGPRT using PRib-PP as substrate by spectrophotometric assay
- Assay organism: Homo sapiens
- Target name: Hypoxanthine-guanine phosphoribosyltransferase
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCCCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5180101
- Molecular weight: 529.2
- Heavy atoms: 32
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 12
- TPSA: 234.43
- LogP: -15.71
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.16

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.4
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 400; units nM; pChEMBL 6.4

## Query Molecule B
- Canonical SMILES: Nc1nc2c(ncn2C[C@H](COCP(=O)([O-])[O-])OCC(O)P(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
- Properties:
- ChEMBL ID: CHEMBL5187896
- Molecular weight: 531.17
- Heavy atoms: 32
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 13
- TPSA: 254.66
- LogP: -16.78
- Rotatable bonds: 10
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.19

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.4
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3)
- Assay organism: Rattus norvegicus
- Target name: Transient receptor potential cation channel subfamily V member 1
- Target type: SINGLE PROTEIN
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Nc1cnc2ccccc2c1)N1CCN(c2ccccc2C(F)(F)F)CC1
- Properties:
- ChEMBL ID: CHEMBL367039
- Molecule type: Small molecule
- Molecular weight: 400.4
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 4.61
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 2300; units nM; pChEMBL 5.64

## Query Molecule B
- Canonical SMILES: Cc1cccnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
- Properties:
- ChEMBL ID: CHEMBL440749
- Molecule type: Small molecule
- Molecular weight: 364.37
- Heavy atoms: 26
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 48.47
- LogP: 3.76
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.33
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.43

Answer: 6.71
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Ki
- Label type: binary
- Binary semantics: activity
- Target name: Rho-associated protein kinase 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CN1CCN(CCCNc2cccc(-c3nc4c(C(N)=O)cccc4[nH]3)n2)CC1
- Properties:
- ChEMBL ID: CHEMBL2006237
- Molecule type: Small molecule
- Molecular weight: 393.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 103.17
- LogP: 1.77
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.53

## 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 Ki; relation >; value 10000; units nM; comment inactive

## Query Molecule B
- Canonical SMILES: COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL1984038
- Molecule type: Small molecule
- Molecular weight: 545.62
- Heavy atoms: 39
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 7
- TPSA: 114.99
- LogP: 5.73
- Rotatable bonds: 7
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.14
- QED: 0.27

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: NCI-H417
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)[O-])c2)c(OC)c1.[Na+]
- Properties:
- ChEMBL ID: CHEMBL2013119
- Preferred name: RIGOSERTIB SODIUM
- Molecule type: Small molecule
- Max clinical phase: 3
- Molecular weight: 473.48
- Heavy atoms: 32
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 9
- TPSA: 123.22
- LogP: -1.53
- Rotatable bonds: 11
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.39

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80; units nM; pChEMBL 7.1

## Query Molecule B
- Canonical SMILES: C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
- Properties:
- ChEMBL ID: CHEMBL5282240
- Molecular weight: 352.43
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 3
- TPSA: 67.25
- LogP: 3.81
- Rotatable bonds: 5
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.29
- QED: 0.69

## Molecule Similarity
- Weighted Tanimoto: 0.17

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human MCF7 cells after 72 hrs 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: COc1cc([C@H]2SCc3c(CO)c(CO)c(C)n32)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL2313341
- Molecule type: Small molecule
- Molecular weight: 365.45
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 73.08
- LogP: 2.6
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.44
- QED: 0.82

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.26
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 54500; units nM; pChEMBL 4.26

## Query Molecule B
- Canonical SMILES: OCc1cn2c(c1CO)CS[C@@H]2c1cccnc1
- Properties:
- ChEMBL ID: CHEMBL2313343
- Molecule type: Small molecule
- Molecular weight: 262.33
- Heavy atoms: 18
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.28
- LogP: 1.66
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.31
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.34

Answer: 4.21
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antagonist activity on agonist stimulated [35S]GTP-gamma-S, binding in guinea pig caudate membranes (10 uM SNC-80 as the agonist ligand for delta-receptor)
- Assay organism: Cavia porcellus
- Target name: Delta-type opioid receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N=C(N)Nc1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL348011
- Molecule type: Small molecule
- Molecular weight: 661.56
- Heavy atoms: 46
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 8
- TPSA: 202.32
- LogP: 3.06
- Rotatable bonds: 3
- Ring count: 7
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.14

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.19
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 6.5; units nM; pChEMBL 8.19

## Query Molecule B
- Canonical SMILES: Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4
- Properties:
- ChEMBL ID: CHEMBL573214
- Preferred name: NORBINALTORPHIMINE
- Molecule type: Small molecule
- Molecular weight: 661.8
- Heavy atoms: 49
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 8
- TPSA: 121.65
- LogP: 3.82
- Rotatable bonds: 4
- Ring count: 13
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.55

Answer: 7.99
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Anticonvulsant activity against maximal electroshock-induced seizures in Swiss albino mouse at 300 mg/kg, ip after 4 hrs by MES test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: CCC1(C)CC(=O)NC1=O
- Properties:
- ChEMBL ID: CHEMBL696
- Preferred name: ETHOSUXIMIDE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 141.17
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.17
- LogP: 0.45
- Rotatable bonds: 1
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.71
- 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 Activity; comment Not Active

## Query Molecule B
- Canonical SMILES: CCCC(CCC)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL109
- Preferred name: VALPROIC ACID
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 144.21
- Heavy atoms: 10
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 1
- TPSA: 37.3
- LogP: 2.29
- Rotatable bonds: 5
- Ring count: 0
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.88
- QED: 0.64

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 0
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: D54 cell line
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
- Properties:
- ChEMBL ID: CHEMBL7492
- Preferred name: PIRITREXIM
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 325.37
- Heavy atoms: 24
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 109.17
- LogP: 2.11
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.24
- QED: 0.76

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.64
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 230; units nM; pChEMBL 6.64

## Query Molecule B
- Canonical SMILES: COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
- Properties:
- ChEMBL ID: CHEMBL119
- Preferred name: TRIMETREXATE
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 369.43
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 117.54
- LogP: 2.74
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.26
- QED: 0.61

## Molecule Similarity
- Weighted Tanimoto: 0.4

Answer: 7.22
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HER2 (unknown origin) incubated for 1 hrs by ELISA assay
- Assay organism: Homo sapiens
- Target name: Receptor tyrosine-protein kinase erbB-2
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
- Properties:
- ChEMBL ID: CHEMBL553
- Preferred name: ERLOTINIB
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 393.44
- Heavy atoms: 29
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 7
- TPSA: 74.73
- LogP: 3.41
- Rotatable bonds: 10
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.42

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.91
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1230; units nM; pChEMBL 5.91

## Query Molecule B
- Canonical SMILES: CN1C(=O)c2ccc(NC(=O)CSc3nc4cc5ccccc5cc4c(=O)n3-c3ccc(S(N)(=O)=O)cc3)cc2C1=O
- Properties:
- ChEMBL ID: CHEMBL5270336
- Molecular weight: 599.65
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 8
- TPSA: 161.53
- LogP: 3.14
- Rotatable bonds: 6
- Ring count: 6
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.07
- QED: 0.13

## Molecule Similarity
- Weighted Tanimoto: 0.14

Answer: 5.88