jiosephlee/chembl-endpoint-pair-clean-labels huggingface dataset:
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Kd
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro antiuterotonic activity in rat oxytocic bioassay in the absence of Mg2+
- Assay organism: Rattus norvegicus
- Target name: Rattus norvegicus
- Target type: ORGANISM
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: CCOc1ccc(C[C@@H]2NC(=O)CC3(CCCCC3)SSC[C@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
- Properties:
- ChEMBL ID: CHEMBL415230
- Molecule type: Small molecule
- Molecular weight: 1105.36
- Heavy atoms: 76
- Hydrogen bond donors: 12
- Hydrogen bond acceptors: 15
- TPSA: 426.91
- LogP: -2.67
- Rotatable bonds: 22
- Ring count: 3
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.02

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 8.3
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type Kd; relation =; value 5.01; units nM; pChEMBL 8.3

## Query Molecule B
- Canonical SMILES: CN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSC2(CCCCC2)CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
- Properties:
- ChEMBL ID: CHEMBL384292
- Molecule type: Small molecule
- Molecular weight: 1111.32
- Heavy atoms: 77
- Hydrogen bond donors: 13
- Hydrogen bond acceptors: 15
- TPSA: 437.91
- LogP: -3.17
- Rotatable bonds: 20
- Ring count: 4
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.03

## Molecule Similarity
- Weighted Tanimoto: 0.78

Answer: 8
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Antiviral activity against Influenza A virus Solomon Islands/03/2006/H1N1 infected MDCK cells assessed as inhibition of virus-induced cytopathic effect after 3 days
- Assay organism: Influenza A virus (A/Solomon Islands/3/2006(H1N1))
- Assay cell type: MDCK
- Target name: Influenza A virus (A/Puerto Rico/8/1934(H1N1))
- Target type: ORGANISM
- Target organism: Influenza A virus (A/Puerto Rico/8/1934(H1N1))

## Reference Molecule A
- Canonical SMILES: NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
- Properties:
- ChEMBL ID: CHEMBL1643
- Preferred name: RIBAVIRIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 244.21
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 7
- TPSA: 143.72
- LogP: -3.01
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.62
- QED: 0.44

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 4.63
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 23300; units nM; pChEMBL 4.63

## Query Molecule B
- Canonical SMILES: Nc1ccn([C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
- Properties:
- ChEMBL ID: CHEMBL1089302
- Molecule type: Small molecule
- Molecular weight: 241.25
- Heavy atoms: 17
- Hydrogen bond donors: 4
- Hydrogen bond acceptors: 6
- TPSA: 121.6
- LogP: -1.9
- Rotatable bonds: 2
- Ring count: 2
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.6
- QED: 0.48

## Molecule Similarity
- Weighted Tanimoto: 0.2

Answer: 5.94
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of bovine seminal microsomal COX1 assessed as PGE2 production preincubated for 10 mins
- Assay organism: Bos taurus
- Target name: Prostaglandin G/H synthase 1
- Target type: SINGLE PROTEIN
- Target organism: Bos taurus

## Reference Molecule A
- Canonical SMILES: COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
- Properties:
- ChEMBL ID: CHEMBL6
- Preferred name: INDOMETHACIN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 357.79
- Heavy atoms: 25
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 3
- TPSA: 68.53
- LogP: 3.93
- Rotatable bonds: 4
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.16
- QED: 0.77

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.85
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1400; units nM; pChEMBL 5.85

## Query Molecule B
- Canonical SMILES: COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
- Properties:
- ChEMBL ID: CHEMBL154
- Preferred name: NAPROXEN
- Molecule type: Small molecule
- Max clinical phase: 4
- Molecular weight: 230.26
- Heavy atoms: 17
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 2
- TPSA: 46.53
- LogP: 3.04
- Rotatable bonds: 3
- Ring count: 2
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.21
- QED: 0.88

## Molecule Similarity
- Weighted Tanimoto: 0.32

Answer: 4.96
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: EC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Programmed cell death 1 ligand 1
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nnc([C@@H](N)CO)s1)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL5197008
- Molecular weight: 376.4
- Heavy atoms: 25
- Hydrogen bond donors: 7
- Hydrogen bond acceptors: 9
- TPSA: 213.78
- LogP: -2.42
- Rotatable bonds: 9
- Ring count: 1
- Aromatic rings: 1
- Formal charge: 0
- Fraction Csp3: 0.58
- QED: 0.24

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 7.25
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type EC50; relation =; value 56.43; units nM; pChEMBL 7.25

## Query Molecule B
- Canonical SMILES: COc1cc2c(cc1CN[C@@H](CO)C(=O)O)C(=O)N(c1cccc(-c3ccccc3)c1C)C2=O
- Properties:
- ChEMBL ID: CHEMBL5398323
- Molecular weight: 460.49
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 116.17
- LogP: 3.01
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.19
- QED: 0.44

## Molecule Similarity
- Weighted Tanimoto: 0.15

Answer: 6.92
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Target name: Botulinum neurotoxin type F
- Target type: SINGLE PROTEIN
- Target organism: Clostridium botulinum

## Reference Molecule A
- Canonical SMILES: O=C(O)c1ccc(NC(c2ccccc2)c2ccc3cccnc3c2O)cc1
- Properties:
- ChEMBL ID: CHEMBL1979298
- Molecule type: Small molecule
- Molecular weight: 370.41
- Heavy atoms: 28
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 82.45
- LogP: 4.84
- Rotatable bonds: 5
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.04
- QED: 0.47

## 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 30470; units nM; pChEMBL 4.52

## Query Molecule B
- Canonical SMILES: Cc1ccnc(NC(c2ccccc2)c2ccc3cccnc3c2O)c1
- Properties:
- ChEMBL ID: CHEMBL1700391
- Molecule type: Small molecule
- Molecular weight: 341.41
- Heavy atoms: 26
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 58.04
- LogP: 4.85
- Rotatable bonds: 4
- Ring count: 4
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.56

## Molecule Similarity
- Weighted Tanimoto: 0.58

Answer: 4.83
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of recombinant human DPP8 assessed as pNA release from Ala-Pro- p-nitroanilide substrate pre-incubated with enzyme for 15 min prior to substrate addition by fluorescence technique
- Assay organism: Homo sapiens
- Target name: Dipeptidyl peptidase 8
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: N[C@@H](CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
- Properties:
- ChEMBL ID: CHEMBL1814757
- Molecule type: Small molecule
- Molecular weight: 513.52
- Heavy atoms: 37
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 4
- TPSA: 112.73
- LogP: 3.79
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.46

## 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 IC50; relation =; value 9400; units nM; pChEMBL 5.03

## Query Molecule B
- Canonical SMILES: Cl.O=C([C@@H]1C[C@H](NCc2ccnc3ccccc23)CN1)N1Cc2ccccc2C1
- Properties:
- ChEMBL ID: CHEMBL1814760
- Molecule type: Small molecule
- Molecular weight: 408.93
- Heavy atoms: 29
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 57.26
- LogP: 3.02
- Rotatable bonds: 4
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.7

## Molecule Similarity
- Weighted Tanimoto: 0.25

Answer: 5.96
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Cell cycle arrest in human A549 cells assessed as accumulation at M phase after 24 hrs by flow cytometry
- Assay organism: Homo sapiens
- Assay cell type: A549
- Target name: A549
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)O)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL1774125
- Molecule type: Small molecule
- Molecular weight: 339.35
- Heavy atoms: 25
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 105.36
- LogP: 3.88
- Rotatable bonds: 6
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.31

## 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: Cc1ccc([N+](=O)[O-])c2c(NCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)c3ccccc3nc12
- Properties:
- ChEMBL ID: CHEMBL1774126
- Molecule type: Small molecule
- Molecular weight: 878.99
- Heavy atoms: 63
- Hydrogen bond donors: 11
- Hydrogen bond acceptors: 13
- TPSA: 350.22
- LogP: 0.22
- Rotatable bonds: 24
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.51
- QED: 0.01

## Molecule Similarity
- Weighted Tanimoto: 0.44

Answer: 1
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Target name: NCI-H1581
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCCOCCOCCOCCOCCOCCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)O
- Properties:
- ChEMBL ID: CHEMBL5597178
- Molecular weight: 3004.36
- Heavy atoms: 213
- Hydrogen bond donors: 42
- Hydrogen bond acceptors: 46
- TPSA: 1231.53
- LogP: -9.4
- Rotatable bonds: 103
- Ring count: 7
- Aromatic rings: 6
- Formal charge: 0
- Fraction Csp3: 0.57
- QED: 0.01

## 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
- type Activity; comment Active
- type Activity; comment Active

## Query Molecule B
- Canonical SMILES: CC(C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#Cc1cccnc1
- Properties:
- ChEMBL ID: CHEMBL5092315
- Molecule type: Unknown
- Molecular weight: 567.65
- Heavy atoms: 42
- Hydrogen bond donors: 1
- Hydrogen bond acceptors: 8
- TPSA: 120.86
- LogP: 3.13
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.36

## Molecule Similarity
- Weighted Tanimoto: 0.11

Answer: 1
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Mab 12G5 binding to CXCR4 H203A mutant expressed in HEK293 cells
- Assay organism: Homo sapiens
- Assay cell type: HEK293
- 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 = 6.59
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 259; units nM; pChEMBL 6.59

## Query Molecule B
- Canonical SMILES: CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1.O=C(O)C(O)C(O)C(=O)O
- Properties:
- ChEMBL ID: CHEMBL2062277
- Molecule type: Small molecule
- Molecular weight: 629.8
- Heavy atoms: 45
- Hydrogen bond donors: 5
- Hydrogen bond acceptors: 9
- TPSA: 171.28
- LogP: 2.56
- Rotatable bonds: 20
- Ring count: 3
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.56
- QED: 0.12

## Molecule Similarity
- Weighted Tanimoto: 0.12

Answer: 9.3
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Inhibition of Lyn
- Target name: Tyrosine-protein kinase Lyn
- Target type: SINGLE PROTEIN
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)CC2)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL595048
- Molecule type: Small molecule
- Molecular weight: 478.62
- Heavy atoms: 34
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 6
- TPSA: 113.91
- LogP: 3.9
- Rotatable bonds: 8
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.45

## 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: Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCNCC2)ccc2[nH]ccc12
- Properties:
- ChEMBL ID: CHEMBL603418
- Molecule type: Small molecule
- Molecular weight: 386.5
- Heavy atoms: 29
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 5
- TPSA: 79.77
- LogP: 3.8
- Rotatable bonds: 6
- Ring count: 4
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.3
- QED: 0.6

## Molecule Similarity
- Weighted Tanimoto: 0.75

Answer: 5.29
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: In vitro cytotoxicity against CH1 ovarian cells using the sulforhodamine B(SRB) assay.
- Assay organism: Homo sapiens
- Assay cell type: CH1
- Target name: CH1
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CC[N+]4(C)CCCCC4)cc2C3=O)CCCCC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL107707
- Molecule type: Small molecule
- Molecular weight: 800.52
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 4
- TPSA: 92.34
- LogP: -1.61
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.5
- QED: 0.21

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 5.73
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 1850; units nM; pChEMBL 5.73

## Query Molecule B
- Canonical SMILES: C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCOCC3)c3c2C(=O)c2ccccc2C3=O)CCOCC1.[I-].[I-]
- Properties:
- ChEMBL ID: CHEMBL322704
- Molecule type: Small molecule
- Molecular weight: 804.46
- Heavy atoms: 42
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 110.8
- LogP: -3.92
- Rotatable bonds: 8
- Ring count: 5
- Aromatic rings: 2
- Formal charge: 0
- Fraction Csp3: 0.47
- QED: 0.18

## Molecule Similarity
- Weighted Tanimoto: 0.52

Answer: 5.78
## Endpoint to Predict
- Endpoint scope: target
- Measurement type: GI
- Label type: binary
- Binary semantics: activity
- Target name: Penicillium chrysogenum
- Target type: ORGANISM
- Target organism: Penicillium chrysogenum

## Reference Molecule A
- Canonical SMILES: O=C1CSC(c2cccc3ccccc23)N1c1nnc2c3ccccc3nc-2s1
- Properties:
- ChEMBL ID: CHEMBL2295858
- Molecule type: Small molecule
- Molecular weight: 414.52
- Heavy atoms: 29
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.98
- LogP: 5.12
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.4

## 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 GI; comment Not Active

## Query Molecule B
- Canonical SMILES: O=C1CSC(c2cccc3ccccc23)N1c1nnc2c3cc(Cl)ccc3nc-2s1
- Properties:
- ChEMBL ID: CHEMBL2297229
- Molecule type: Small molecule
- Molecular weight: 448.96
- Heavy atoms: 30
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 6
- TPSA: 58.98
- LogP: 5.78
- Rotatable bonds: 2
- Ring count: 6
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.09
- QED: 0.34

## Molecule Similarity
- Weighted Tanimoto: 0.82

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: continuous
- Binary semantics: pchembl
- Assay description: Activity against rat brain Farnesyltransferase
- Assay organism: Rattus norvegicus
- Target name: Protein farnesyltransferase
- Target type: PROTEIN COMPLEX
- Target organism: Rattus norvegicus

## Reference Molecule A
- Canonical SMILES: O=C(Cc1ccncc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
- Properties:
- ChEMBL ID: CHEMBL289404
- Molecule type: Small molecule
- Molecular weight: 429.95
- Heavy atoms: 31
- Hydrogen bond donors: 0
- Hydrogen bond acceptors: 3
- TPSA: 46.09
- LogP: 4.9
- Rotatable bonds: 2
- Ring count: 5
- Aromatic rings: 3
- Formal charge: 0
- Fraction Csp3: 0.27
- QED: 0.58

## Known Reference Result on This Endpoint
- Molecule A clean result: median pChEMBL = 6.6
- This result is provided as context for predicting Molecule B on the same endpoint.

## Reference Molecule A Other ChEMBL Evidence
- type IC50; relation =; value 250; units nM; pChEMBL 6.6

## Query Molecule B
- Canonical SMILES: CCC(OCCCCNCCSS(=O)(=O)O)C1CCCCC1
- Properties:
- ChEMBL ID: CHEMBL103380
- Molecule type: Small molecule
- Molecular weight: 353.55
- Heavy atoms: 22
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 5
- TPSA: 75.63
- LogP: 3.27
- Rotatable bonds: 12
- Ring count: 1
- Aromatic rings: 0
- Formal charge: 0
- Fraction Csp3: 1
- QED: 0.32

## Molecule Similarity
- Weighted Tanimoto: 0.06

Answer: 5.7
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: IC50
- Label type: binary
- Binary semantics: activity
- Assay description: Antiproliferative activity against human COLO 205 cells assessed as reduction in cell viability for 72 hrs by cell titre glo luminescence assay
- Assay organism: Homo sapiens
- Assay cell type: COLO 205
- Target name: COLO 205
- Target type: CELL-LINE
- Target organism: Homo sapiens

## Reference Molecule A
- Canonical SMILES: Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CN)c1cccc(Cl)c1)C2
- Properties:
- ChEMBL ID: CHEMBL5090465
- Molecule type: Unknown
- Molecular weight: 462.95
- Heavy atoms: 33
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 106.89
- LogP: 3.87
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.22
- QED: 0.45

## 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: Cc1cnc(Nc2ccnn2C)nc1-c1ccc2c(c1)CN([C@H](CO)c1cccc(Cl)c1)C2=O
- Properties:
- ChEMBL ID: CHEMBL5088768
- Molecule type: Unknown
- Molecular weight: 474.95
- Heavy atoms: 34
- Hydrogen bond donors: 2
- Hydrogen bond acceptors: 6
- TPSA: 96.17
- LogP: 4.27
- Rotatable bonds: 6
- Ring count: 5
- Aromatic rings: 4
- Formal charge: 0
- Fraction Csp3: 0.2
- QED: 0.43

## Molecule Similarity
- Weighted Tanimoto: 0.62

Answer: 0
## Endpoint to Predict
- Endpoint scope: assay
- Measurement type: Activity
- Label type: binary
- Binary semantics: activity
- Assay description: Effect on HSP90 level in BALB/c mouse xenografted with human HT-1080 cells at 25 to 50 mg/kg, ip administered once daily by immunohistochemistry analysis
- Assay organism: Mus musculus
- Target name: Unchecked
- Target type: UNCHECKED

## Reference Molecule A
- Canonical SMILES: COc1c(C)cnc(Cn2cnc3c(NCCC4CCN(C(=O)Cn5cc(COc6ccc(N(C(=O)CCl)C(C(=O)NCCc7ccccc7)c7cccs7)cc6Cl)nn5)CC4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612518
- Molecular weight: 995.01
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 14
- TPSA: 213.43
- LogP: 6.78
- Rotatable bonds: 20
- Ring count: 8
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.35
- QED: 0.07

## 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: COc1c(C)cnc(Cn2cnc3c(NCCOCCOCCOCCn4cc(COc5ccc(N(C(=O)CCl)C(C(=O)NCCc6ccccc6)c6cccs6)cc5Cl)nn4)nc(N)nc32)c1C
- Properties:
- ChEMBL ID: CHEMBL5612803
- Molecular weight: 1002
- Heavy atoms: 69
- Hydrogen bond donors: 3
- Hydrogen bond acceptors: 16
- TPSA: 220.81
- LogP: 6.2
- Rotatable bonds: 27
- Ring count: 7
- Aromatic rings: 7
- Formal charge: 0
- Fraction Csp3: 0.36
- QED: 0.04

## Molecule Similarity
- Weighted Tanimoto: 0.81

Answer: 0