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: Gastric toxicity in albino rat assessed as edema at 100 mg/kg, po after 5 hrs by hematoxylin and eosin staining
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CC(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1927410
- Molecule type: Small molecule
- Molecular weight: 443.46
- Heavy atoms: 33
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 6
- TPSA: 90.93
- LogP: 4.53
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.12
- QED: 0.41

## 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: O=C(CO[N+](=O)[O-])Nc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)cc1
- Properties:
- ChEMBL ID: CHEMBL1927396
- Molecule type: Small molecule
- Molecular weight: 360.75
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 5
- TPSA: 98.54
- LogP: 3.38
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.35

## Molecule Similarity
- Weighted Tanimoto: 0.44

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

## Reference Molecule A
- Canonical SMILES: CC[C@@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]35CCO[C@H]3CCN3CC[C@@]16[C@@H]35)[C@@H]24
- Properties:
- ChEMBL ID: CHEMBL4087281
- Molecule type: Small molecule
- Molecular weight: 794.9
- Heavy atoms: 58
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 14
- TPSA: 160.52
- LogP: 4
- Rotatable bonds: 5
- Ring count: 12
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.59
- QED: 0.25

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 300; units nM; pChEMBL 6.52

## Query Molecule B
- Canonical SMILES: CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc5c(cc14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5Nc6c(cc(O)c(OC)c6OC)[C@@]56CCN1[C@@H]46)[C@@H]32
- Properties:
- ChEMBL ID: CHEMBL220132
- Molecule type: Small molecule
- Molecular weight: 778.9
- Heavy atoms: 57
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 13
- TPSA: 151.29
- LogP: 4.79
- Rotatable bonds: 6
- Ring count: 11
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.55
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.76

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of collagen-induced platelet aggregation in human platelet-rich plasma
- Assay organism: Homo sapiens
- Assay tissue: Plasma
- Target name: Homo sapiens
- Target type: ORGANISM
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)CC(NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1
- Properties:
- ChEMBL ID: CHEMBL74908
- Molecule type: Small molecule
- Molecular weight: 444.58
- Heavy atoms: 32
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 4
- TPSA: 136.58
- LogP: 2.85
- Rotatable bonds: 9
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.34

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.09
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 81; units nM; pChEMBL 7.09

## Query Molecule B
- Canonical SMILES: CCOC(=O)CC1CCN(C(=O)C(C)(C)C(CC)NC(=O)c2ccc(C(=N)N3CCSC3)cc2F)CC1
- Properties:
- ChEMBL ID: CHEMBL430796
- Molecule type: Small molecule
- Molecular weight: 534.7
- Heavy atoms: 37
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 102.8
- LogP: 3.88
- Rotatable bonds: 9
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.63
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.41

Answer: 7.35
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Ki
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Displacement of [3H]MDL from NMDA receptor (unknown origin)
- Assay organism: Homo sapiens
- Target name: Glutamate [NMDA] receptor
- Target type: PROTEIN COMPLEX GROUP
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: O=c1[nH]n(Cc2ccncc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
- Properties:
- ChEMBL ID: CHEMBL118755
- Molecule type: Small molecule
- Molecular weight: 354.75
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.61
- LogP: 1.63
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.06
- QED: 0.53

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.94
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Ki; relation =; value 115; units nM; pChEMBL 6.94

## Query Molecule B
- Canonical SMILES: CC(c1ccncc1)n1[nH]c(=O)c2[nH]c3cc(Cl)ccc3c(=O)c2c1=O
- Properties:
- ChEMBL ID: CHEMBL1184118
- Molecule type: Small molecule
- Molecular weight: 368.78
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 100.61
- LogP: 2.19
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.11
- QED: 0.53

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 6.61
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins in presence of ATP by HTRF assay
- Assay organism: Homo sapiens
- Target name: Hepatocyte growth factor receptor
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccccc4F)c3=O)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4214315
- Molecule type: Small molecule
- Molecular weight: 537.55
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.08
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 8.32; units nM; pChEMBL 8.08

## Query Molecule B
- Canonical SMILES: CCCNC(=O)c1cc(Oc2ccc(NC(=O)c3cc4cccnc4n(-c4ccc(F)cc4)c3=O)cc2)ccn1
- Properties:
- ChEMBL ID: CHEMBL4204920
- Molecule type: Small molecule
- Molecular weight: 537.55
- Heavy atoms: 40
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 115.21
- LogP: 5.1
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 5
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.28

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 8.58
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antimalarial activity against Plasmodium falciparum V1/S harboring DHFR N51I/C59R/S108N/I164L mutant infected in human erythrocytes assessed as reduction in [3H]-hypoxanthine incorporation pretreated for 20 hrs followed by [3H]-hypoxanthine addition measured after 20 hrs by radioactivity method
- Assay organism: Plasmodium falciparum
- Assay cell type: Erythrocyte
- Target name: Plasmodium falciparum
- Target type: ORGANISM
- Target organism: Plasmodium falciparum

## Reference Molecule A
- Canonical SMILES: Br.CC1(C)N=C(N)N=C(N)N1OCCCSc1ccccc1Cl
- Properties:
- ChEMBL ID: CHEMBL4798400
- Molecule type: Unknown
- Molecular weight: 422.78
- Heavy atoms: 23
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 7
- TPSA: 89.23
- LogP: 3.01
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.43
- QED: 0.54

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.36
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 44; units nM; pChEMBL 7.36

## Query Molecule B
- Canonical SMILES: Br.CC1(C)N=C(N)N=C(N)N1OCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
- Properties:
- ChEMBL ID: CHEMBL4789386
- Molecule type: Unknown
- Molecular weight: 466.32
- Heavy atoms: 27
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 178.54
- LogP: 0.06
- Rotatable bonds: 7
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.29

## Molecule Similarity
- Weighted Tanimoto: 0.42

Answer: 5.46
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of eNOS in LPS treated human THP1 cell homogenate assessed as conversion of L-[2,3-3H]arginine to L-[2,3-3H]citrulline pre-incubated 1 hr before LPS challenge by whole cell assay
- Assay organism: Homo sapiens
- Assay cell type: THP-1
- Target name: Nitric oxide synthase 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Br.CCC(NC(C)=N)c1ccccc1
- Properties:
- ChEMBL ID: CHEMBL450583
- Molecule type: Small molecule
- Molecular weight: 257.18
- Heavy atoms: 14
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 1
- TPSA: 35.88
- LogP: 3.3
- Rotatable bonds: 3
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.63

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.1
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 80000; units nM; pChEMBL 4.1

## Query Molecule B
- Canonical SMILES: Br.CC(=N)NCc1cccc(CNCc2ccncc2)c1
- Properties:
- ChEMBL ID: CHEMBL490870
- Molecule type: Small molecule
- Molecular weight: 349.28
- Heavy atoms: 21
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 3
- TPSA: 60.8
- LogP: 3.04
- Rotatable bonds: 6
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.25
- QED: 0.55

## Molecule Similarity
- Weighted Tanimoto: 0.29

Answer: 4.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: toxic
- Assay description: Neurotoxicity against Mus musculus (mouse) at 300 mg/kg, ip measured at 0.5 hr by rotarod test
- Assay organism: Mus musculus
- Target name: Mus musculus
- Target type: ORGANISM
- Target organism: Mus musculus

## Reference Molecule A
- Canonical SMILES: O=C1NCCOc2ccc(OCc3ccc(Br)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2260061
- Molecule type: Small molecule
- Molecular weight: 348.2
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 3.15
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.93

## 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: O=C1NCCOc2ccc(OCc3ccc(F)cc3)cc21
- Properties:
- ChEMBL ID: CHEMBL2260054
- Molecule type: Small molecule
- Molecular weight: 287.29
- Heavy atoms: 21
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 47.56
- LogP: 2.53
- Rotatable bonds: 3
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.94

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiproliferative activity against human BT-474 cells assessed as inhibition of cell growth
- Assay organism: Homo sapiens
- Assay cell type: BT-474
- Target name: BT-474
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL1488035
- Molecule type: Small molecule
- Molecular weight: 283.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 82.67
- LogP: 0.52
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.68

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.05
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 900; units nM; pChEMBL 6.05

## Query Molecule B
- Canonical SMILES: Cn1nc(Cc2ccccc2)nc2c(=O)n(C)c(=O)nc1-2
- Properties:
- ChEMBL ID: CHEMBL1394266
- Molecule type: Small molecule
- Molecular weight: 283.29
- Heavy atoms: 21
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 5
- TPSA: 82.67
- LogP: -0.04
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.66

## Molecule Similarity
- Weighted Tanimoto: 0.5

Answer: 6.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Compound was evaluated for cytotoxicity against CAKI-1(renal) cell line
- Assay organism: Homo sapiens
- Assay cell type: CAKI-1
- Target name: CAKI-1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1nc(N)c2ncn(C3SC(CO)C(O)C3O)c2n1
- Properties:
- ChEMBL ID: CHEMBL127703
- Molecule type: Small molecule
- Molecular weight: 298.33
- Heavy atoms: 20
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 156.33
- LogP: -1.68
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.7
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 20000; units nM; pChEMBL 4.7

## Query Molecule B
- Canonical SMILES: Nc1nc(F)nc2c1ncn2[C@@H]1S[C@H](CO)[C@@H](O)[C@@H]1O
- Properties:
- ChEMBL ID: CHEMBL2112648
- Molecule type: Small molecule
- Molecular weight: 301.3
- Heavy atoms: 20
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 130.31
- LogP: -1.12
- Rotatable bonds: 2
- Ring count: 3
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.51

## Molecule Similarity
- Weighted Tanimoto: 0.79

Answer: 5
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Cytotoxicity against human A549 cells assessed as cell growth inhibition after 72 hrs by MTS assay
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Nc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4092731
- Molecule type: Small molecule
- Molecular weight: 322.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.65
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.52
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 30110; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Nc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
- Properties:
- ChEMBL ID: CHEMBL4097585
- Molecule type: Small molecule
- Molecular weight: 322.35
- Heavy atoms: 22
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 8
- TPSA: 126.65
- LogP: -0.16
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.38
- QED: 0.52

## Molecule Similarity
- Weighted Tanimoto: 0.71

Answer: 4.92
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Binding affinity to recombinant human GFP-tagged RasGRP3 expressed in human LNCAP cells assessed as induction of protein translocation from plasma membrane to internal membrane at 1000 nM after 2 to 10 mins by confocal microscopic analysis
- Assay organism: Homo sapiens
- Assay cell type: LNCaP
- Target name: Ras guanyl-releasing protein 3
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
- Properties:
- ChEMBL ID: CHEMBL279115
- Preferred name: PHORBOL MYRISTATE ACETATE
- Molecule type: Small molecule
- Max clinical phase: 2
- Molecular weight: 616.84
- Heavy atoms: 44
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 5.75
- Rotatable bonds: 15
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.81
- QED: 0.12

## 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: CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(=O)CCC
- Properties:
- ChEMBL ID: CHEMBL27768
- Molecule type: Small molecule
- Molecular weight: 504.62
- Heavy atoms: 36
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 8
- TPSA: 130.36
- LogP: 2.63
- Rotatable bonds: 7
- Ring count: 4
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 0.75
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.83

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of HSP90 by fluorescence polarization assay
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: CC(=O)NCCN1CC[C@H](C)Nc2cc(ccc2C(N)=O)-n2c(c(C)c3c2CC(C)(C)CC3=O)CC1=O
- Properties:
- ChEMBL ID: CHEMBL1778207
- Molecule type: Small molecule
- Molecular weight: 507.64
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 126.53
- LogP: 2.75
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.59

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.39
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 407; units nM; pChEMBL 6.39

## Query Molecule B
- Canonical SMILES: Cc1c2c(n3c1CCN(C(=O)CN)CC[C@H](C)Nc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O
- Properties:
- ChEMBL ID: CHEMBL1778191
- Molecule type: Small molecule
- Molecular weight: 465.6
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 123.45
- LogP: 2.57
- Rotatable bonds: 2
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.63

## Molecule Similarity
- Weighted Tanimoto: 0.66

Answer: 7.05
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against HIV-1 harboring RT Y188L mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured after 5 days by MTT assay
- Assay organism: Human immunodeficiency virus 1
- Assay cell type: MT4
- Target name: Human immunodeficiency virus 1
- Target type: ORGANISM
- Target organism: Human immunodeficiency virus 1

## Reference Molecule A
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(B(O)O)cc4)nn3)cc2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL5438525
- Molecular weight: 573.45
- Heavy atoms: 42
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 10
- TPSA: 142
- LogP: 4.7
- Rotatable bonds: 8
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.1
- QED: 0.22

## 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 EC50; relation =; value 3170; units nM; pChEMBL 5.5

## Query Molecule B
- Canonical SMILES: Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(-c3cn(Cc4ccc(C(F)(F)F)cc4)nn3)cc2)nc2ccsc12
- Properties:
- ChEMBL ID: CHEMBL5434689
- Molecular weight: 597.63
- Heavy atoms: 43
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 101.54
- LogP: 8.04
- Rotatable bonds: 7
- Ring count: 6
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.13
- QED: 0.2

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 5.51